<?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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000146171</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="7.8637"
                        y3="2.1263"
                        z3="-0.1411"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-8.0709"
                        y3="1.9253"
                        z3="-0.1351"/>
                  <atom elementType="O" id="a3" x3="8.2291" y3="2.7095" z3="1.3419"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-8.4528"
                        y3="2.4944"
                        z3="1.3493"/>
                  <atom elementType="O"
                        id="a5"
                        x3="8.8911"
                        y3="1.1519"
                        z3="-0.4790"/>
                  <atom elementType="O"
                        id="a6"
                        x3="7.5962"
                        y3="3.2561"
                        z3="-1.0173"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-7.8564"
                        y3="3.0828"
                        z3="-0.9913"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-9.0472"
                        y3="0.9082"
                        z3="-0.4936"/>
                  <atom elementType="N"
                        id="a9"
                        x3="2.3739"
                        y3="-1.2663"
                        z3="-0.5499"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-2.4843"
                        y3="-1.3158"
                        z3="-0.5500"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-0.0605"
                        y3="0.0918"
                        z3="-0.8857"/>
                  <atom elementType="N"
                        id="a12"
                        x3="2.7367"
                        y3="-0.7817"
                        z3="0.5456"/>
                  <atom elementType="N"
                        id="a13"
                        x3="-2.8640"
                        y3="-0.8388"
                        z3="0.5453"/>
                  <atom elementType="N"
                        id="a14"
                        x3="2.3846"
                        y3="-4.0076"
                        z3="0.1147"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.1609"
                        y3="-1.9540"
                        z3="-0.3859"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.0509"
                        y3="-1.2832"
                        z3="-0.5512"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.2512"
                        y3="-1.9701"
                        z3="-0.3873"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.1686"
                        y3="-3.3096"
                        z3="-0.0575"/>
                  <atom elementType="C"
                        id="a19"
                        x3="6.3550"
                        y3="1.2711"
                        z3="0.0615"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-6.5389"
                        y3="1.1120"
                        z3="0.0659"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.2475"
                        y3="-3.3237"
                        z3="-0.0592"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.0357"
                        y3="-3.9944"
                        z3="0.1060"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.9511"
                        y3="-0.0934"
                        z3="0.3820"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.0909"
                        y3="-0.1875"
                        z3="0.3839"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.1440"
                        y3="1.9426"
                        z3="-0.1062"/>
                  <atom elementType="C"
                        id="a26"
                        x3="6.3610"
                        y3="-0.0846"
                        z3="0.3900"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-6.5061"
                        y3="-0.2438"
                        z3="0.3922"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-5.3477"
                        y3="1.8180"
                        z3="-0.1016"/>
                  <atom elementType="C"
                        id="a29"
                        x3="3.9390"
                        y3="1.2586"
                        z3="0.0544"/>
                  <atom elementType="C"
                        id="a30"
                        x3="5.1560"
                        y3="-0.7686"
                        z3="0.5505"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-5.2820"
                        y3="-0.8936"
                        z3="0.5513"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-4.1236"
                        y3="1.1682"
                        z3="0.0574"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.1804"
                        y3="-3.8663"
                        z3="0.0692"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.0441"
                        y3="-5.0509"
                        z3="0.3619"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.1140"
                        y3="2.9997"
                        z3="-0.3543"/>
                  <atom elementType="H"
                        id="a36"
                        x3="7.2916"
                        y3="-0.6264"
                        z3="0.5326"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-7.4205"
                        y3="-0.8126"
                        z3="0.5352"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.3490"
                        y3="2.8757"
                        z3="-0.3488"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.0000"
                        y3="1.7902"
                        z3="-0.0752"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.1694"
                        y3="-1.8240"
                        z3="0.8091"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.2666"
                        y3="-1.9496"
                        z3="0.8084"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.2008"
                        y3="1.7275"
                        z3="-0.0725"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.8130"
                        y3="0.5881"
                        z3="-1.0013"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.9409"
                        y3="0.5759"
                        z3="-1.0012"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.3772"
                        y3="-4.9901"
                        z3="0.3535"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.2635"
                        y3="-3.5206"
                        z3="-0.0006"/>
                  <atom elementType="H"
                        id="a47"
                        x3="8.3680"
                        y3="2.0286"
                        z3="2.0416"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-7.8191"
                        y3="3.1488"
                        z3="1.7270"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a47" order="S"/>
                  <bond atomRefs2="a4 a48" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a44" order="S"/>
                  <bond atomRefs2="a11 a43" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a46" order="S"/>
                  <bond atomRefs2="a14 a45" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a24 a32" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a37" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a38" order="S"/>
                  <bond atomRefs2="a29 a39" order="S"/>
                  <bond atomRefs2="a30 a40" order="S"/>
                  <bond atomRefs2="a31 a41" order="S"/>
                  <bond atomRefs2="a32 a42" order="S"/>
               </bondArray>
               <formula concise="C 18 H 16 N 6 O 6 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">460.3591999999997</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/C18H16N6O6S2/c19-15-9-10-16(23-21-11-1-5-13(6-2-11)31(25,26)27)17(20)18(15)24-22-12-3-7-14(8-4-12)32(28,29)30/h1-10,25,28H,19-20H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,32,29,30,27,28,25,26,22,21,24,23,20,19,18,17,16,15,14,11,13,12,10,9,4,7,8,3,5,6,2,1/E:(1,2)(3,4)(5,6)(7,8)(26,27)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2,23.2,24.2,26.1,27.1,29.1,30.1/rA:48SSOOO1O1O1O1N2N2NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;;s9;s10;;s9;s11s15;s10s16;s14s15;s1;s2;s17;s18s21;s12;s13;s19;s19;s20;s20;s23s25;s23s26;s24s27;s24s28;s21;s22;s25;s26;s27;s28;s29;s30;s31;s32;s11;s11;s14;s14;s3;s4;/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-1454.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=000146171.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) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000146171</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">32 32 16 16 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">0 0 0 0 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">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 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 2 2 3 4 9 9 10 10 11 11 11 12 13 14 14 14 15 15 16 17 18 19 19 20 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 28 29 30 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">3 5 6 19 4 7 8 20 47 48 12 15 13 17 16 43 44 23 24 18 45 46 16 18 17 21 22 25 26 27 28 22 33 34 29 30 31 32 29 35 30 36 31 37 32 38 39 40 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="50">1.6349 1.4557 1.4546 1.746 1.635 1.4556 1.4547 1.7461 0.9862 0.9861 1.2516 1.404 1.2535 1.4054 1.4151 1.0113 1.0113 1.4054 1.3984 1.4126 1.0111 1.0114 1.3949 1.3948 1.3926 1.3928 1.395 1.3948 1.3949 1.3949 1.3948 1.3948 1.0868 1.0871 1.3912 1.3914 1.3947 1.3948 1.3949 1.0862 1.3949 1.0862 1.395 1.0863 1.395 1.0862 1.0868 1.0867 1.087 1.0869</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="78">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">3 3 3 5 5 6 4 4 4 7 7 8 1 2 12 13 16 16 43 9 10 18 18 45 9 9 16 11 11 15 10 10 16 14 14 15 1 1 25 2 2 27 17 17 22 18 18 21 12 12 29 13 13 31 19 19 29 19 19 30 20 20 31 20 20 32 23 23 25 23 23 26 24 24 27 24 24 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">1 1 1 1 1 1 2 2 2 2 2 2 3 4 9 10 11 11 11 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">5 6 19 6 19 19 7 8 20 8 20 20 47 48 15 17 43 44 44 23 24 45 46 46 16 18 18 15 17 17 16 21 21 15 22 22 25 26 26 27 28 28 22 33 33 21 34 34 29 30 30 31 32 32 29 35 35 30 36 36 31 37 37 32 38 38 25 39 39 26 40 40 27 41 41 28 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="78">106.9526 108.0858 105.2236 120.6555 107.9939 106.9437 106.9572 108.0802 105.2217 120.6581 107.9869 106.9504 115.3901 115.3798 109.7451 109.9848 119.8683 119.8677 120.2623 109.7666 110.0067 120.173 119.7501 120.0768 120.077 119.9188 120.0042 120.0767 120.0809 119.8423 120.8621 118.8203 120.3175 120.9086 119.0969 119.9946 120.0296 119.9754 119.9949 120.0187 119.9819 119.9994 119.8358 120.7136 119.4505 120.0055 120.7536 119.2409 119.7252 119.7679 120.5068 119.9746 120.0172 120.0081 120.0071 121.3286 118.6626 119.9971 121.2891 118.7124 120.0046 121.327 118.6666 119.9969 121.2782 118.7235 119.7461 120.7283 119.5253 119.748 120.7154 119.5363 119.9913 120.5392 119.4692 119.9997 120.5463 119.4538</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="108">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="108">5 6 19 3 3 5 5 6 6 7 8 20 4 4 7 7 8 8 15 12 12 17 13 13 43 43 44 44 9 9 10 10 45 45 46 46 9 9 18 18 9 9 16 16 11 11 15 15 10 10 16 16 14 14 15 15 1 1 26 26 1 1 25 25 2 2 28 28 2 2 27 27 17 17 33 33 12 12 30 30 12 12 29 29 13 13 32 32 13 13 31 31 19 19 35 35 19 19 36 36 20 20 37 37 20 20 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="108">1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 9 9 9 10 10 10 11 11 11 11 12 12 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="108">3 3 3 19 19 19 19 19 19 4 4 4 20 20 20 20 20 20 12 15 15 13 17 17 16 16 16 16 23 23 24 24 18 18 18 18 16 16 16 16 18 18 18 18 17 17 17 17 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 22 22 22 22 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="108">47 47 47 25 26 25 26 25 26 48 48 48 27 28 27 28 27 28 23 16 18 24 16 21 15 17 15 17 29 30 31 32 15 22 15 22 11 17 11 17 14 22 14 22 10 21 10 21 22 33 22 33 21 34 21 34 29 35 29 35 30 36 30 36 31 37 31 37 32 38 32 38 18 34 18 34 25 39 25 39 26 40 26 40 27 41 27 41 28 42 28 42 23 39 23 39 23 40 23 40 24 41 24 41 24 42 24 42</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="108">-52.8473 175.8306 61.839 89.9972 -90.0625 -156.0417 23.8985 -24.7893 155.1509 -52.8332 175.842 61.8462 90.0056 -90.077 -156.0321 23.8852 -24.7767 155.1407 179.9877 90.0023 -90.0077 179.9935 -90.0636 90.002 -0.2286 179.822 -179.7586 0.292 89.9967 -90.0849 89.9978 -90.0888 179.9479 -0.0201 0.0265 -179.9415 0.0535 -179.997 -179.9365 0.013 0.0238 179.9915 -179.9862 -0.0185 0.012 179.9454 -179.9375 -0.0041 179.9354 0.0004 0.0006 -179.9343 179.9832 -0.0325 0.015 179.9992 179.9333 -0.5489 -0.007 179.5108 -179.9287 0.5086 0.0116 -179.5511 179.9312 -0.5605 0.0138 179.5221 -179.9266 0.5211 -0.0092 -179.5615 -0.006 -179.9905 179.9297 -0.0547 179.9088 0.0981 -0.0089 -179.8197 -179.9042 -0.0878 0.0135 179.83 179.9111 0.08 -0.0023 -179.8334 -179.9065 -0.0765 0.0069 179.8368 0.0056 179.8187 -179.525 0.2881 -0.0148 -179.8334 179.5591 -0.2596 -0.0081 179.8248 -179.5294 0.3035 -0.0011 -179.8329 179.5625 -0.2693</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="108">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">246</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">288</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">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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= 27028 NPrTT= 138268 LenC2= 17636 LenP2D= 52947.</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= 368 RedAO= T EigKep= 2.50D-04 NBF= 368</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 368 1.00D-06 EigRej= -1.00D+00 NBFU= 368</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 65 out of a maximum of 246</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="138">0.00078 0.00096 0.00108 0.00206 0.00434 0.00778 0.01489 0.01590 0.01684 0.01732 0.01748 0.01819 0.01908 0.01941 0.02019 0.02056 0.02100 0.02126 0.02147 0.02151 0.02152 0.02154 0.02158 0.02159 0.02163 0.02169 0.02172 0.02177 0.02187 0.02199 0.02219 0.02233 0.02243 0.02312 0.02395 0.02428 0.02489 0.02953 0.06273 0.06593 0.08953 0.10388 0.10647 0.10793 0.11849 0.12743 0.13575 0.15160 0.15515 0.15764 0.15859 0.15915 0.15928 0.15980 0.15999 0.16006 0.16018 0.16021 0.16023 0.16054 0.16108 0.16244 0.16336 0.17611 0.18759 0.19234 0.19606 0.21136 0.22108 0.22334 0.22457 0.22814 0.23067 0.23325 0.23880 0.24148 0.24297 0.24612 0.24897 0.24978 0.25130 0.25655 0.25744 0.26611 0.28144 0.29540 0.30721 0.32925 0.34806 0.35133 0.35157 0.35186 0.35219 0.35223 0.35242 0.35251 0.35256 0.35297 0.35700 0.38041 0.39452 0.40190 0.41919 0.42354 0.42546 0.42610 0.42776 0.43168 0.43725 0.44007 0.44480 0.45370 0.45696 0.45764 0.45912 0.46169 0.46230 0.46458 0.46521 0.46571 0.46619 0.46799 0.47071 0.47449 0.47869 0.48951 0.50108 0.50219 0.50433 0.53040 0.54767 0.58025 0.77434 0.80260 0.88762 0.91950 0.93686 0.94493</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.24350641D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00063990 0.00000040</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000029 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="236">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 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</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">0.000053 0.000008 0.003408 0.000640</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.758347e-08</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 2 2 3 4 9 9 10 10 11 11 11 12 13 14 14 14 15 15 16 17 18 19 19 20 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 28 29 30 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">3 5 6 19 4 7 8 20 47 48 12 15 13 17 16 43 44 23 24 18 45 46 16 18 17 21 22 25 26 27 28 22 33 34 29 30 31 32 29 35 30 36 31 37 32 38 39 40 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="50">1.8602 1.6185 1.6181 1.8656 1.8622 1.6186 1.6188 1.8649 1.0017 1.0017 1.3291 1.3862 1.3203 1.3989 1.3588 1.0404 1.0226 1.4268 1.4268 1.3696 1.0167 1.0212 1.4517 1.4526 1.4473 1.4249 1.428 1.4047 1.4072 1.4081 1.4051 1.3967 1.0946 1.095 1.4228 1.4256 1.4273 1.4234 1.4077 1.0941 1.4052 1.0946 1.405 1.0946 1.4076 1.0941 1.0942 1.0924 1.093 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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="78">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">3 3 3 5 5 6 4 4 4 7 7 8 1 2 12 13 16 16 43 9 10 18 18 45 9 9 16 11 11 15 10 10 16 14 14 15 1 1 25 2 2 27 17 17 22 18 18 21 12 12 29 13 13 31 19 19 29 19 19 30 20 20 31 20 20 32 23 23 25 23 23 26 24 24 27 24 24 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">1 1 1 1 1 1 2 2 2 2 2 2 3 4 9 10 11 11 11 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">5 6 19 6 19 19 7 8 20 8 20 20 47 48 15 17 43 44 44 23 24 45 46 46 16 18 18 15 17 17 16 21 21 15 22 22 25 26 26 27 28 28 22 33 33 21 34 34 29 30 30 31 32 32 29 35 35 30 36 36 31 37 37 32 38 38 25 39 39 26 40 40 27 41 41 28 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="78">108.4096 108.4933 95.847 120.6914 110.2195 110.2746 108.3768 108.2159 96.0144 120.5099 110.4258 110.4489 107.5317 107.3656 118.1267 115.8503 116.0274 117.3819 126.5907 114.867 114.4987 121.5985 117.6007 120.8005 126.3018 114.7343 118.9638 119.8724 120.58 119.5475 115.1195 125.6423 119.2382 118.4268 121.4621 120.1112 118.0861 118.0203 123.8889 117.9853 118.0061 124.0025 121.9619 117.1375 120.9005 120.1771 119.3132 120.5097 115.3347 124.8075 119.8577 125.4139 114.7279 119.8537 117.4975 120.7298 121.766 117.9444 120.3579 121.6914 117.8913 120.3449 121.7557 117.415 120.7334 121.8446 120.6323 118.7827 120.5849 120.1782 119.1689 120.6523 120.161 119.067 120.772 120.6722 118.2195 121.1077</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="107">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="107">5 6 19 3 3 5 5 6 6 7 8 20 4 4 7 7 8 8 15 12 12 17 13 13 43 43 44 44 9 9 10 10 45 45 46 46 9 9 18 18 9 9 16 16 11 11 15 15 10 10 16 16 14 14 15 15 1 1 26 26 1 1 25 25 2 2 28 28 2 2 27 27 17 17 33 33 12 12 30 30 12 12 29 29 13 13 32 32 13 13 31 31 19 19 35 35 19 19 36 36 20 20 37 37 20 20 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="107">1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 9 9 9 10 10 10 11 11 11 11 12 12 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="107">3 3 3 19 19 19 19 19 19 4 4 4 20 20 20 20 20 20 12 15 15 13 17 17 16 16 16 16 23 23 24 24 18 18 18 18 16 16 16 16 18 18 18 18 17 17 17 17 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 22 22 22 22 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="107">47 47 47 25 26 25 26 25 26 48 48 48 27 28 27 28 27 28 23 16 18 24 16 21 15 17 15 17 29 30 31 32 15 22 15 22 11 17 11 17 14 22 14 22 10 21 10 21 22 33 22 33 21 34 21 34 29 35 29 35 30 36 30 36 31 37 31 37 32 38 32 38 18 34 18 34 25 39 25 39 26 40 26 40 27 41 27 41 28 42 28 42 23 39 23 39 23 40 23 40 24 41 24 41 24 42 24</array>
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                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="107">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="7.8637"
                                 y3="2.1263"
                                 z3="-0.1411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-8.0709"
                                 y3="1.9253"
                                 z3="-0.1351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="8.2291" y3="2.7095" z3="1.3419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-8.4528"
                                 y3="2.4944"
                                 z3="1.3493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="8.8911"
                                 y3="1.1519"
                                 z3="-0.4790">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="7.5962"
                                 y3="3.2561"
                                 z3="-1.0173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-7.8564"
                                 y3="3.0828"
                                 z3="-0.9913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-9.0472"
                                 y3="0.9082"
                                 z3="-0.4936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="2.3739"
                                 y3="-1.2663"
                                 z3="-0.5499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-2.4843"
                                 y3="-1.3158"
                                 z3="-0.5500">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-0.0605"
                                 y3="0.0918"
                                 z3="-0.8857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="2.7367"
                                 y3="-0.7817"
                                 z3="0.5456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="-2.8640"
                                 y3="-0.8388"
                                 z3="0.5453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="2.3846"
                                 y3="-4.0076"
                                 z3="0.1147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.1609"
                                 y3="-1.9540"
                                 z3="-0.3859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.0509"
                                 y3="-1.2832"
                                 z3="-0.5512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.2512"
                                 y3="-1.9701"
                                 z3="-0.3873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.1686"
                                 y3="-3.3096"
                                 z3="-0.0575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.3550"
                                 y3="1.2711"
                                 z3="0.0615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-6.5389"
                                 y3="1.1120"
                                 z3="0.0659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.2475"
                                 y3="-3.3237"
                                 z3="-0.0592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.0357"
                                 y3="-3.9944"
                                 z3="0.1060">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.9511"
                                 y3="-0.0934"
                                 z3="0.3820">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.0909"
                                 y3="-0.1875"
                                 z3="0.3839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.1440"
                                 y3="1.9426"
                                 z3="-0.1062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="6.3610"
                                 y3="-0.0846"
                                 z3="0.3900">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-6.5061"
                                 y3="-0.2438"
                                 z3="0.3922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.3477"
                                 y3="1.8180"
                                 z3="-0.1016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="3.9390"
                                 y3="1.2586"
                                 z3="0.0544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="5.1560"
                                 y3="-0.7686"
                                 z3="0.5505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-5.2820"
                                 y3="-0.8936"
                                 z3="0.5513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-4.1236"
                                 y3="1.1682"
                                 z3="0.0574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.1804"
                                 y3="-3.8663"
                                 z3="0.0692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.0441"
                                 y3="-5.0509"
                                 z3="0.3619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.1140"
                                 y3="2.9997"
                                 z3="-0.3543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="7.2916"
                                 y3="-0.6264"
                                 z3="0.5326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-7.4205"
                                 y3="-0.8126"
                                 z3="0.5352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.3490"
                                 y3="2.8757"
                                 z3="-0.3488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.0000"
                                 y3="1.7902"
                                 z3="-0.0752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.1694"
                                 y3="-1.8240"
                                 z3="0.8091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.2666"
                                 y3="-1.9496"
                                 z3="0.8084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.2008"
                                 y3="1.7275"
                                 z3="-0.0725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.8130"
                                 y3="0.5881"
                                 z3="-1.0013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.9409"
                                 y3="0.5759"
                                 z3="-1.0012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.3772"
                                 y3="-4.9901"
                                 z3="0.3535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.2635"
                                 y3="-3.5206"
                                 z3="-0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="8.3680"
                                 y3="2.0286"
                                 z3="2.0416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-7.8191"
                                 y3="3.1488"
                                 z3="1.7270">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a47" order="S"/>
                           <bond atomRefs2="a4 a48" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a44" order="S"/>
                           <bond atomRefs2="a11 a43" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a46" order="S"/>
                           <bond atomRefs2="a14 a45" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a20 a27" order="S"/>
                           <bond atomRefs2="a20 a28" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                           <bond atomRefs2="a23 a30" order="S"/>
                           <bond atomRefs2="a23 a29" order="S"/>
                           <bond atomRefs2="a24 a32" order="S"/>
                           <bond atomRefs2="a24 a31" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a26 a36" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a27 a37" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a38" order="S"/>
                           <bond atomRefs2="a29 a39" order="S"/>
                           <bond atomRefs2="a30 a40" order="S"/>
                           <bond atomRefs2="a31 a41" order="S"/>
                           <bond atomRefs2="a32 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 16 N 6 O 6 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">460.3591999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H16N6O6S2/c19-15-9-10-16(23-21-11-1-5-13(6-2-11)31(25,26)27)17(20)18(15)24-22-12-3-7-14(8-4-12)32(28,29)30/h1-10,25,28H,19-20H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,32,29,30,27,28,25,26,22,21,24,23,20,19,18,17,16,15,14,11,13,12,10,9,4,7,8,3,5,6,2,1/E:(1,2)(3,4)(5,6)(7,8)(26,27)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2,23.2,24.2,26.1,27.1,29.1,30.1/rA:48SSOOO1O1O1O1N2N2NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;;s9;s10;;s9;s11s15;s10s16;s14s15;s1;s2;s17;s18s21;s12;s13;s19;s19;s20;s20;s23s25;s23s26;s24s27;s24s28;s21;s22;s25;s26;s27;s28;s29;s30;s31;s32;s11;s11;s14;s14;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1176">0.000000 15.935869 0.000000 1.634909 16.385558 0.000000 16.388562 1.634982 16.683288 0.000000 1.455741 16.983105 2.485968 17.491594 0.000000 1.454555 15.748248 2.503030 16.240424 2.528674 0.000000 15.772104 1.455642 16.258121 2.486024 16.866226 15.453594 0.000000 16.958377 1.454708 17.466662 2.503122 17.939961 16.816351 2.528754 0.000000 6.466433 10.929420 7.325931 11.617541 6.951735 6.924087 11.125131 11.626399 0.000000 10.913128 6.472014 11.599968 7.331300 11.640202 11.078679 6.957146 6.929720 4.858452 0.000000 8.215021 8.251765 8.973964 9.011016 9.023323 8.285841 8.350646 9.032222 2.807757 2.822913 0.000000 5.934151 11.162232 6.556602 11.686902 6.531864 6.508550 11.380254 11.949728 1.251631 5.361384 3.261280 0.000000 11.151077 5.934223 11.673983 6.556777 11.966388 11.341327 6.531780 6.508708 5.368223 1.253548 3.282284 5.600991 0.000000 8.228651 12.024108 8.987972 12.698405 8.325110 9.011300 12.505003 12.458779 2.820733 5.603017 4.876925 3.273542 6.146097 0.000000 7.850879 10.016886 8.642510 10.734170 8.331343 8.304029 10.346379 10.602315 1.403993 3.704283 2.434526 2.173735 4.279092 2.442399 0.000000 8.627501 8.648006 9.385301 9.406066 9.267917 8.905090 8.954411 9.259534 2.424859 2.433619 1.415135 3.037299 3.051776 3.714490 1.394904 0.000000 9.996125 7.857866 10.712837 8.649311 10.612330 10.294977 8.338182 8.311048 3.696366 1.405388 2.432612 4.264498 2.179611 4.197910 2.412154 1.392629 0.000000 8.624405 10.619725 9.382886 11.324171 8.928586 9.238164 11.098891 11.060858 2.422866 4.190641 3.710273 3.035283 4.767608 1.412626 1.394832 2.416033 2.785401 0.000000 1.746021 14.442064 2.687130 14.913948 2.595795 2.577714 14.365046 15.416472 4.760396 9.230342 6.591402 4.188130 9.469726 6.605421 6.130262 6.923540 8.280162 6.920673 0.000000 14.439756 1.746105 14.908857 2.687221 15.439670 14.337766 2.595675 2.578012 9.245189 4.765850 6.626916 9.479081 4.188118 10.287932 8.300084 6.943482 6.137141 8.886581 12.894882 0.000000 10.617117 8.609097 11.321154 9.367524 11.090466 11.064482 9.251465 8.884425 4.193831 2.408780 3.709139 4.764598 3.025429 3.700015 2.789839 2.416103 1.392802 2.416142 8.883961 6.905795 0.000000 9.996227 9.983257 10.713386 10.700369 10.320581 10.586664 10.604441 10.276290 3.698501 3.687937 4.204892 4.266250 4.260291 2.420352 2.415999 2.789758 2.412172 1.394999 8.280611 8.268527 1.394844 0.000000 4.528702 12.201271 5.203743 12.707837 5.166788 5.144312 12.304115 13.066204 2.175245 6.616439 4.211211 1.405450 6.857687 4.224492 3.440453 4.278141 5.583704 4.275443 2.782681 10.563759 6.136362 5.584671 0.000000 12.187771 4.535822 12.692233 5.210639 13.079408 12.264177 5.173493 5.151259 6.620380 2.174027 4.234857 6.855315 1.398401 7.523146 5.594150 4.289122 3.440394 6.132266 10.552170 2.789718 4.256408 5.569054 8.042551 0.000000 2.726120 13.214943 3.493275 13.685610 3.847719 2.927229 13.080285 14.234122 4.262319 8.306930 5.578521 3.693474 8.502276 6.562619 5.579141 6.131133 7.502454 6.587244 1.394832 11.713653 8.281751 7.881769 2.409698 9.490042 0.000000 2.725482 14.580644 3.493266 15.067188 2.947117 3.829685 14.631298 15.465414 4.263425 8.979910 6.549366 3.694010 9.257082 5.592627 5.580118 6.590521 7.880666 6.128776 1.394945 12.959333 8.281475 7.502330 2.409929 10.452408 2.415956 0.000000 14.573707 2.726103 15.058221 3.493339 15.484855 14.598317 3.847551 2.927274 8.988184 4.267529 6.579621 9.259709 3.693556 9.658558 7.893866 6.606055 5.585849 8.276616 12.954234 1.394898 6.110844 7.484316 10.458286 2.415870 11.863961 12.868085 0.000000 13.215056 2.725519 13.682396 3.493462 14.259367 13.055696 2.947009 3.829843 8.326883 4.268586 5.616855 8.516738 3.694026 9.683639 7.527993 6.154321 5.586827 8.291947 11.716607 1.394794 6.576513 7.876829 9.505525 2.416048 10.492441 11.872456 2.415936 0.000000 4.024226 12.029884 4.708261 12.520410 4.981887 4.302750 11.981346 13.002480 3.031474 6.946338 4.270973 2.418600 7.135887 5.491144 4.269953 4.769361 6.128440 5.343790 2.416043 10.478932 6.921717 6.587481 1.391177 8.165725 1.394874 2.789785 10.558003 9.304841 0.000000 4.023729 13.515844 4.708231 14.017300 4.324253 4.960926 13.657708 14.339899 3.032930 7.738521 5.478579 2.419340 8.020309 4.285055 4.271164 5.346996 6.585991 4.767148 2.416009 11.855049 6.921350 6.128386 1.391428 9.266639 2.789624 1.394862 11.674975 10.837133 2.415935 0.000000 13.505874 4.024339 14.005613 4.708431 14.356962 13.620887 4.981858 4.302910 7.743665 3.036155 5.504548 8.019483 2.418628 8.286397 6.596495 5.360196 4.276350 6.915051 11.846755 2.416163 4.749241 6.110394 9.269257 1.394747 10.824870 11.672187 1.394982 2.789869 9.481862 10.438748 0.000000 12.027166 4.023858 12.514581 4.708480 13.025759 11.952741 4.324264 4.961153 6.965135 3.037515 4.307767 7.148718 2.419233 8.315579 6.153908 4.792352 4.277542 6.933345 10.479106 2.415969 5.335046 6.585266 8.179106 1.394846 9.301337 10.564420 2.789649 1.394970 8.063107 9.492382 2.415957 0.000000 11.697839 8.263314 12.378150 9.024420 12.168031 12.144586 9.035022 8.382454 5.280619 2.642123 4.590465 5.824052 3.140022 4.567413 3.876634 3.404713 2.160412 3.397318 9.962228 6.616646 1.086832 2.148837 7.206102 4.157237 9.349915 9.346640 5.651417 6.509395 7.981972 7.978105 4.323111 5.396513 0.000000 10.691048 10.646309 11.385519 11.340756 10.909612 11.370252 11.358708 10.830446 4.582718 4.553802 5.291894 5.098300 5.072204 2.654838 3.406174 3.876772 3.392598 2.163022 9.000356 8.958313 2.146792 1.087082 6.367011 6.326906 8.720352 8.104951 8.053979 8.690500 7.467893 6.739043 6.689889 7.443940 2.460229 0.000000 2.892945 13.230418 3.558814 13.682677 4.206709 2.581981 12.986299 14.315494 5.073969 8.740481 5.959339 4.556354 8.898980 7.534709 6.337755 6.712540 8.075628 7.447250 2.168186 11.812284 8.974472 8.697627 3.385519 9.769000 1.086238 3.409090 12.087360 10.531260 2.139881 3.875631 11.137985 9.426407 10.026444 9.588071 0.000000 2.891112 15.587283 3.558385 16.071482 2.596938 4.191513 15.669791 16.442763 5.075929 9.859793 7.522018 4.557565 10.157829 5.973760 6.339688 7.451061 8.696619 6.711103 2.167870 13.947135 8.974513 8.075564 3.386105 11.391929 3.408814 1.086231 13.803718 12.889112 3.875800 2.140404 12.576453 11.565172 10.021501 8.568421 4.321705 0.000000 15.578873 2.892822 16.061318 3.558743 16.460746 15.635404 4.206466 2.581808 9.864763 5.079069 7.550265 10.157252 4.556587 10.321087 8.705840 7.464096 6.344373 8.964315 13.940251 2.168305 6.690655 8.052536 11.395350 3.391147 12.879021 13.801479 1.086329 3.409116 11.556785 12.576586 2.140094 3.875747 6.082835 8.509083 13.131585 14.713278 0.000000 13.235565 2.890963 13.683965 3.558442 14.344647 12.968030 2.596681 4.191504 8.765831 5.080911 6.000549 8.919365 4.557647 10.363552 8.105935 6.738492 6.346276 8.990100 11.820605 2.167597 7.439001 8.696912 9.789866 3.391587 10.537200 12.100963 3.408701 1.086204 9.436341 11.155478 3.875860 2.140598 7.461187 9.564416 10.463736 13.146343 4.321588 0.000000 4.875744 11.071886 5.495159 11.562514 5.939322 4.915432 10.971393 12.086687 3.155873 6.320618 3.592789 2.658832 6.456249 5.833461 4.183044 4.356645 5.684185 5.418699 3.397672 9.564020 6.647818 6.535282 2.159067 7.375834 2.149633 3.876546 9.732500 8.347788 1.086791 3.404011 8.728506 7.151933 7.671596 7.500550 2.451486 4.962581 10.757973 8.423715 0.000000 4.875141 13.793270 5.495295 14.300515 4.936216 5.918827 14.035298 14.535256 3.157963 7.790028 5.821898 2.659671 8.097884 3.606302 4.184853 5.421661 6.532750 4.354814 3.397675 12.093665 6.646777 5.683137 2.159084 9.413399 3.876299 2.149667 11.789323 11.167047 3.403804 1.086703 10.495898 9.791740 7.664072 6.147638 4.962323 2.452434 12.633429 11.578629 4.307055 0.000000 13.781121 4.875361 14.287258 5.494868 14.550504 13.995861 5.938942 4.914790 7.790322 3.160403 5.843010 8.092334 2.659997 7.953455 6.537517 5.431034 4.189696 6.634092 12.082730 3.397565 4.335210 5.660114 9.412401 2.160432 11.151964 11.783648 2.149264 3.876788 9.777737 10.492467 1.086956 3.404574 3.707396 6.090314 11.558733 12.630729 2.450855 4.962804 9.116114 10.436756 0.000000 11.071897 4.874517 11.558870 5.494830 12.112415 10.945523 4.935144 5.918528 6.345710 3.162760 3.632945 6.475495 2.661016 8.007691 5.716300 4.383530 4.191931 6.668153 9.567631 3.397191 5.415734 6.541396 7.394046 2.160510 8.347640 9.742979 3.876465 2.149004 7.156306 8.743841 3.404510 1.086853 5.687872 7.490004 8.416282 10.770211 4.962588 2.451422 6.201118 9.135131 4.308663 0.000000 7.267625 9.025635 8.061604 9.747530 8.114577 7.289052 9.021204 9.878450 2.465557 3.834148 1.011276 2.823096 4.236549 4.983557 2.638565 2.109663 3.343995 4.026074 5.684171 7.447404 4.520552 4.790168 3.496517 5.154471 4.625304 5.759214 7.496874 6.346364 3.366890 4.807324 6.461813 5.082065 5.472485 5.864406 4.973231 6.767578 8.491956 6.605234 2.661893 5.298490 6.832018 4.274517 0.000000 8.981341 7.308072 9.702127 8.101490 9.862692 8.947950 7.355867 8.128972 3.819067 2.482779 1.011334 4.214310 2.844530 5.771712 3.346125 2.109704 2.637286 4.520804 7.405592 5.723959 4.023462 4.788833 5.127657 3.524739 6.300389 7.462536 5.795250 4.666045 5.039226 6.433323 4.838888 3.406029 4.734475 5.858598 6.554014 8.460031 6.802476 5.014584 4.226428 6.809734 5.325832 2.701077 1.753942 0.000000 8.999414 12.538911 9.721394 13.202207 8.991558 9.854789 13.103693 12.885047 3.831818 6.160436 5.770936 4.228093 6.688816 1.011131 3.353208 4.522749 4.778543 2.110383 7.423664 10.808107 4.010693 2.621977 5.143505 8.056191 7.478558 6.319488 10.071836 10.306863 6.447863 5.057826 8.688140 8.959505 4.702709 2.422078 8.475138 6.574594 10.652673 11.047995 6.822326 4.245956 8.238887 8.741951 5.949666 6.620072 0.000000 7.284851 12.575553 8.079210 13.239114 7.330144 8.107381 12.970681 13.092389 2.484952 6.180630 4.988167 2.842081 6.710910 1.011399 2.650211 4.036628 4.789165 2.106268 5.702773 10.842161 4.515675 3.334752 3.516373 8.083600 5.778753 4.642539 10.311973 10.132306 4.827015 3.385081 8.957192 8.749712 5.455312 3.662437 6.787029 4.988616 11.034863 10.733548 5.317856 2.677036 8.711207 8.326758 4.887511 5.954787 1.752240 0.000000 2.242330 16.582706 0.986153 16.841483 2.719496 3.385159 16.539074 17.634390 7.314470 11.647910 9.130164 6.468952 11.688401 8.714914 8.584646 9.411084 10.696643 9.205105 2.923486 15.065166 11.203496 10.518805 5.173602 12.762573 3.874870 3.349843 15.136815 13.883735 4.915069 4.512721 14.038616 12.677437 12.243731 11.122236 4.155946 3.238015 16.112678 13.949469 5.775214 5.156804 14.256548 11.764235 8.271173 9.900737 9.380912 7.811538 0.000000 15.826734 2.242269 16.058830 0.986140 16.973062 15.658039 2.719357 3.385200 11.339075 7.319663 8.738840 11.325610 6.469187 12.566983 10.542453 9.229179 8.591316 11.210447 14.394609 2.923477 9.395195 10.688043 12.282447 5.180182 13.147528 14.605399 3.874970 3.350019 12.025945 13.604536 4.915297 4.512988 9.151768 11.381968 13.100348 15.620883 4.155955 3.238043 11.051997 13.938164 5.775185 5.156257 9.408186 7.834062 13.118412 13.049503 16.228864 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2377202 0.0316995 0.0284767</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-21.7967 7.9229 5.8488</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-79.9239 51.1198 28.8041 -21.7967 7.9229 5.8488</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">359.8123 -258.6060 17.4938 -72.6927 -467.9152 400.3605 29.8494 -17.6498 61.6122 -26.1585</array>
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 z3="-1.330904">
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                              </property>
                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 x3="-8.642838"
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                                 z3="-1.902838">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 z3="-1.456493">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O"
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                                 y3="2.704255"
                                 z3="-2.482718">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 y3="-0.224596"
                                 z3="-0.116281">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="N"
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                                 x3="-3.479884"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="N"
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                                 x3="2.322647"
                                 y3="-3.880937"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 x3="6.719189"
                                 y3="0.995622"
                                 z3="-0.92952">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 x3="-1.257181"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           </atom>
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                                 y3="0.119757"
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                                 x3="-4.578244"
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                                 id="a25"
                                 x3="5.648805"
                                 y3="1.844232"
                                 z3="-1.256935">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 id="a26"
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                                 y3="-0.268602"
                                 z3="-0.331323">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a27"
                                 x3="-5.632251"
                                 y3="1.685358"
                                 z3="-0.099365">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 id="a28"
                                 x3="-7.030976"
                                 y3="-0.23932"
                                 z3="0.614109">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a29"
                                 x3="4.347853"
                                 y3="1.390418"
                                 z3="-0.968469">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="5.258883"
                                 y3="-0.707524"
                                 z3="-0.049182">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-4.47331"
                                 y3="0.921712"
                                 z3="0.119084">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a32"
                                 x3="-5.860273"
                                 y3="-0.990382"
                                 z3="0.830452">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a33"
                                 x3="-2.248461"
                                 y3="-3.319155"
                                 z3="1.61312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.180515"
                                 y3="-4.689496"
                                 z3="2.025372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.828677"
                                 y3="2.813091"
                                 z3="-1.732356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="7.438852"
                                 y3="-0.887905"
                                 z3="-0.11117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.581806"
                                 y3="2.724424"
                                 z3="-0.43983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-8.025556"
                                 y3="-0.651869"
                                 z3="0.808018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.477072"
                                 y3="2.009551"
                                 z3="-1.204607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.087075"
                                 y3="-1.681122"
                                 z3="0.415392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.482062"
                                 y3="1.346314"
                                 z3="-0.058985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.909217"
                                 y3="-2.022323"
                                 z3="1.190431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.137219"
                                 y3="0.523024"
                                 z3="-0.304814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.695742"
                                 y3="0.699721"
                                 z3="-0.230713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.296506"
                                 y3="-4.816504"
                                 z3="1.871958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.210292"
                                 y3="-3.447364"
                                 z3="1.215957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="9.680253"
                                 y3="2.78782"
                                 z3="0.276081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-9.4560"
                                 y3="2.13107"
                                 z3="-2.232439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a47" order="S"/>
                           <bond atomRefs2="a4 a48" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a43" order="S"/>
                           <bond atomRefs2="a11 a44" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a46" order="S"/>
                           <bond atomRefs2="a14 a45" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a20 a27" order="S"/>
                           <bond atomRefs2="a20 a28" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                           <bond atomRefs2="a23 a30" order="S"/>
                           <bond atomRefs2="a23 a29" order="S"/>
                           <bond atomRefs2="a24 a31" order="S"/>
                           <bond atomRefs2="a24 a32" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a26 a36" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a27 a37" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a38" order="S"/>
                           <bond atomRefs2="a29 a39" order="S"/>
                           <bond atomRefs2="a30 a40" order="S"/>
                           <bond atomRefs2="a31 a41" order="S"/>
                           <bond atomRefs2="a32 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 16 N 6 O 6 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">460.3591999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H16N6O6S2/c19-15-9-10-16(23-21-11-1-5-13(6-2-11)31(25,26)27)17(20)18(15)24-22-12-3-7-14(8-4-12)32(28,29)30/h1-10,25,28H,19-20H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,32,29,30,27,28,25,26,22,21,24,23,20,19,18,17,16,15,14,11,13,12,10,9,4,7,8,3,5,6,2,1/E:(1,2)(3,4)(5,6)(7,8)(26,27)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2,23.2,24.2,26.1,27.1,29.1,30.1/rA:48SSOOO1O1O1O1N2N2NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;;s9;s10;;s9;s11s15;s10s16;s14s15;s1;s2;s17;s18s21;s12;s13;s19;s19;s20;s20;s23s25;s23s26;s24s27;s24s28;s21;s22;s25;s26;s27;s28;s29;s30;s31;s32;s11;s11;s14;s14;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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12.938992 2.685161 5.634259 4.856798 4.013528 6.383127 0.000000 8.172996 10.507076 8.585229 10.843647 8.690644 9.013181 11.439861 10.889089 1.386161 3.741681 2.432852 2.329126 4.807073 2.424921 0.000000 8.941831 9.090030 9.331983 9.441216 9.643364 9.592141 10.072758 9.446151 2.532118 2.402263 1.358802 2.872185 3.598009 3.742531 1.451708 0.000000 10.381242 8.170935 10.746933 8.568796 11.046584 11.036333 9.007309 8.716389 3.816204 1.398934 2.437662 4.312932 2.304520 4.238488 2.504914 1.447347 0.000000 9.051931 11.027005 9.447059 11.383491 9.363029 10.035386 11.797143 11.573746 2.390933 4.265347 3.744115 3.615849 5.033870 1.369641 1.452623 2.501992 2.868932 0.000000 1.865562 15.198205 2.765429 15.406644 2.861271 2.861938 16.464859 15.058551 4.970460 9.308790 6.645546 4.204682 10.602384 6.992247 6.326178 7.076827 8.515786 7.264381 0.000000 15.406036 1.864853 15.692099 2.770030 16.419370 15.598454 2.864301 2.864923 9.801383 4.964045 7.115212 9.747724 4.203351 10.535570 8.691953 7.293362 6.321411 9.170212 13.640383 0.000000 11.030753 8.870919 11.392021 9.281905 11.526825 11.830762 9.505674 9.590852 4.239702 2.512060 3.722679 5.077614 2.805176 3.706468 2.859295 2.477854 1.424890 2.448526 9.179968 7.007612 0.000000 10.457770 10.267150 10.828944 10.654956 10.788660 11.401492 10.890602 10.966759 3.711971 3.777298 4.231041 4.819941 4.200536 2.440671 2.496146 2.872250 2.467410 1.428031 8.653522 8.403551 1.396710 0.000000 4.646764 12.715260 5.191636 12.966633 5.417244 5.422083 13.905686 12.724231 2.323103 6.564848 3.974029 1.426754 7.844247 4.763219 3.606135 4.297327 5.734626 4.708645 2.781308 11.072582 6.434721 6.029710 0.000000 13.316284 4.645602 13.634681 5.194115 14.187308 13.706312 5.425080 5.422472 7.243568 2.311127 4.840555 7.392247 1.426827 7.769551 6.040153 4.711677 3.591621 6.409127 11.485938 2.780824 4.231290 5.625779 8.786846 0.000000 2.814393 14.114522 3.523477 14.307577 4.102576 3.141079 15.436105 13.896399 4.779318 8.563028 5.835780 3.717502 9.879320 7.162658 6.019777 6.500085 7.944456 7.167244 1.404657 12.629035 8.793682 8.475860 2.459097 10.635515 0.000000 2.815540 15.167920 3.511381 15.407102 3.143516 4.107984 16.346918 15.160460 4.202802 8.918786 6.407354 3.791475 10.163744 5.856372 5.588631 6.569175 7.959426 6.316599 1.407234 13.517578 8.432541 7.738487 2.453760 11.180080 2.481471 0.000000 14.135162 2.815083 14.413745 3.509636 15.200287 14.279472 4.112054 3.150203 8.810604 4.204444 5.999410 8.624898 3.796681 9.835765 7.808251 6.368645 5.602872 8.467909 12.398507 1.408075 6.523525 7.889291 9.901337 2.454836 11.341404 12.353576 0.000000 15.705749 2.812973 16.010828 3.534793 16.612920 16.021195 3.140276 4.103346 9.699867 4.767052 7.254625 9.836637 3.712415 10.074352 8.477200 7.168854 5.996789 8.737029 13.891541 1.405106 6.412673 7.795829 11.220319 2.460029 12.985332 13.627455 2.483920 0.000000 4.120651 12.813034 4.699767 13.026795 5.234344 4.529916 14.105394 12.662872 3.597086 7.155545 4.429642 2.407775 8.471673 6.152932 4.736537 5.113459 6.553607 5.976948 2.404290 11.285959 7.449757 7.223652 1.422827 9.239420 1.407705 2.840403 10.022216 11.603378 0.000000 4.122801 13.960780 4.691729 14.221180 4.528129 5.243269 15.093498 14.032752 2.799835 7.579263 5.159966 2.527854 8.803633 4.584188 4.184956 5.205698 6.576332 4.938007 2.410020 12.269233 7.027354 6.353365 1.425601 9.861201 2.849942 1.405195 11.151018 12.316648 2.465041 0.000000 13.019153 4.121817 13.314865 4.690469 14.019727 13.263728 5.247243 4.534501 7.453411 2.802662 4.712476 7.345617 2.536366 8.431407 6.416575 4.984202 4.200940 7.063979 11.241755 2.409899 5.167767 6.516573 8.664940 1.427279 10.256787 11.110056 1.404998 2.852140 8.900302 9.869058 0.000000 14.695743 4.118836 15.015116 4.708941 15.527393 15.108544 4.530053 5.235948 8.475453 3.580666 6.219118 8.724165 2.400220 8.702343 7.206083 5.961884 4.704474 7.377649 12.856305 2.403565 5.022289 6.398779 10.133159 1.423405 12.035410 12.498944 2.841854 1.407638 10.635327 11.157482 2.466944 0.000000 12.123709 8.388939 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6.212281 5.142951 13.283902 11.727322 3.902001 6.651665 3.932257 2.581448 7.969752 6.573444 4.804825 4.861130 6.249109 6.171578 3.408085 10.485006 7.306329 7.288023 2.172798 8.602216 2.178644 3.934378 9.181854 10.898818 1.094233 3.448529 8.132904 10.016341 8.313628 8.287819 2.540520 5.028574 9.119167 11.976823 0.000000 4.990932 14.032786 5.488612 14.316674 5.138177 6.218713 15.080520 14.214393 2.506147 7.438136 5.277148 2.780951 8.585976 3.688327 3.804463 5.036711 6.297350 4.264052 3.411384 12.282000 6.534739 5.691120 2.177970 9.747928 3.942124 2.175535 11.247316 12.205141 3.449041 1.092355 9.912795 10.976969 7.611031 6.276134 5.035945 2.537186 11.574337 13.158823 4.340227 0.000000 12.000399 4.992031 12.290720 5.488566 13.043217 12.212273 6.224261 5.147441 6.696188 2.518037 3.838313 6.454891 2.792814 7.960623 5.785325 4.334756 3.840546 6.615362 10.244332 3.412846 5.023565 6.280340 7.727058 2.178864 9.222567 10.178295 2.177130 3.944880 7.882683 8.979002 1.092962 3.450671 5.107280 7.188585 9.572955 11.147234 2.540306 5.038627 7.083918 9.100578 0.000000 15.013313 4.996481 15.344445 5.523731 15.751212 15.520068 5.149982 6.216696 8.558758 3.870749 6.599692 8.967479 2.559200 8.443870 7.224585 6.120317 4.744343 7.178332 13.155943 3.410763 4.742335 6.049117 10.392639 2.166943 12.430918 12.687109 3.935375 2.183939 11.023391 11.313346 3.446296 1.094021 3.906607 6.374086 13.026975 13.459273 5.029568 2.550152 10.492600 11.028851 4.335877 0.000000 7.456747 9.685039 7.871809 9.973393 8.388894 7.899010 10.883680 9.737682 2.539411 3.773885 1.040410 1.813358 5.093418 4.895652 2.558973 2.041928 3.356709 4.002149 5.636665 8.047433 4.519059 4.781988 3.031262 5.860636 4.796512 5.483895 6.871605 8.254999 3.391310 4.309026 5.640628 7.248733 5.468422 5.859741 5.412214 6.460557 7.071753 9.304581 2.914498 4.580210 4.698511 7.639818 0.000000 9.251237 7.847709 9.620130 8.176270 10.221098 9.591882 9.044158 7.956523 3.970792 2.321475 1.022569 3.596913 3.589914 5.744748 3.347930 2.042076 2.587602 4.542310 7.453663 6.205680 4.001534 4.786181 4.873156 4.122529 6.528117 7.324342 5.035659 6.459932 5.143851 6.121344 3.800218 5.536687 4.686365 5.865069 7.020634 8.288937 5.293088 7.525419 4.480681 6.287038 2.865511 6.050578 1.842949 0.000000 9.427339 12.904548 9.810743 13.255451 9.397827 10.625433 13.557514 13.536747 3.699734 6.249454 5.775937 5.027030 6.841945 1.016683 3.364863 4.584622 4.856029 2.090165 7.822353 11.039984 4.056747 2.670999 5.723816 8.259304 8.086612 6.614079 10.441528 10.465884 7.127548 5.417580 9.045999 9.069564 4.792262 2.485015 9.147570 6.768339 11.147993 11.181284 7.579843 4.442914 8.666067 8.695161 5.881568 6.618422 0.000000 7.686690 12.950260 8.109976 13.273485 7.747580 8.863383 13.785566 13.400753 2.257590 6.150455 4.909629 3.513907 7.037013 1.021243 2.561511 4.004582 4.790441 2.053032 6.054383 11.108078 4.500190 3.347538 4.010289 8.378516 6.329497 4.872715 10.308515 10.748830 5.428619 3.647468 8.906722 9.405346 5.474683 3.700759 7.398769 5.117891 10.868928 11.585573 5.975635 2.698672 8.330212 9.230214 4.730154 5.877777 1.771973 0.000000 2.363499 18.114240 1.001669 18.487366 3.042458 3.038338 19.384083 17.776032 8.247016 12.502735 9.858342 7.540746 13.791354 10.002189 9.580875 10.333372 11.748330 10.422155 3.665153 16.646303 12.388238 11.808551 6.181425 14.619200 4.415095 4.407279 15.356730 16.986554 5.651205 5.645506 14.276916 16.002815 13.467628 12.498200 4.343857 4.322591 15.278972 18.044669 6.424763 6.410002 13.245254 16.340290 8.857209 10.596144 10.718782 9.034449 0.000000 17.936183 2.363138 18.392062 1.001655 19.004163 17.876943 3.040054 3.030197 12.840556 8.217456 10.059800 12.637649 7.543735 13.734079 11.824564 10.416812 9.564318 12.381096 16.267255 3.667766 10.283153 11.656406 13.871537 6.183199 15.138990 16.309526 4.401104 4.427451 13.881374 15.144372 5.640870 5.661626 9.820484 12.275329 15.308056 17.293063 4.309860 4.362946 12.974420 15.265807 6.405285 6.445648 10.886590 9.099329 14.256095 14.263426 19.311141 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2387152 0.0280818 0.0254719</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= 313 313 313 313 313 MxSgAt= 48 MxSgA2= 48.</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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= 27028 NPrTT= 138268 LenC2= 16967 LenP2D= 50753.</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= 368 RedAO= T EigKep= 2.48D-04 NBF= 368</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 368 1.00D-06 EigRej= -1.00D+00 NBFU= 368</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= 313 313 313 313 313 MxSgAt= 48 MxSgA2= 48.</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">-2267.76917607310</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2268.01581943694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.246643363837</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2267.97522126384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.040598173103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2266.22185122502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.753370038814</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2268.73095694757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.509105722545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2268.77043222318</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039475275614</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2268.86528396631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.094851743128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2268.86985822986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004574263552</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2268.87016368575</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000305455884</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2268.87043877737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000275091623</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2268.87046636389</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027586524</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2268.87048117960</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014815708</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2268.87049161201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010432410</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2268.87050135352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009741511</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2268.87051161710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010263581</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2268.87049517735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000016439758</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2268.87046919503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000025982317</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2268.87046515145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004043575</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2268.87010578389</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000359367562</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2268.87013233027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026546381</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2268.87013216651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000163764</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2268.87013235700</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000190489</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2268.87013236354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006546</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2268.87013236416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000620</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2268.87013236431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2268.87013236442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000110</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">-2268.87013236</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">26</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.264543713220e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.178998593327e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.026613992001e+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=      429334 IEndB=      429334 NGot=   939524096 MDV=   939247195</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939247195 LenY=   939111330</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">1.27248204e+00 -1.74946775e+00 2.39200882e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="48">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="48">16 16 8 8 8 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.060970896 -0.029444063 0.036126901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.064253170 -0.026449451 0.035542557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011477475 0.041270101 0.075790851</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025654134 0.018422784 0.081488541</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.120185345 -0.113466250 -0.038452039</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025337204 0.132347630 -0.089292170</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024577709 0.136041600 -0.099186737</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.115065519 -0.109091280 -0.030981761</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008146022 -0.014835881 -0.043490153</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010686467 -0.006811455 -0.040885291</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000989864 -0.013106691 0.005488562</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014043912 0.018830667 0.041214307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010033278 0.013040542 0.037472307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007860805 0.012465875 -0.001833685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025412605 -0.018532344 -0.006426135</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001543840 0.036563995 -0.012363210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013108477 -0.027319914 -0.003082073</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027972335 -0.023993277 0.005265983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.039690988 -0.021056566 0.011961556</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.039807579 -0.019478328 0.011657214</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000243769 -0.007495308 0.002678311</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013607973 -0.010624976 0.001466793</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014151471 0.009723069 0.007739209</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022074517 0.012447023 0.006690636</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004718373 0.011419912 -0.001392450</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007304892 -0.008212830 0.004537048</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006502473 -0.009087008 0.003715174</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004151054 0.010916755 0.000043468</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002489761 0.011911333 -0.001706047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008656058 -0.008206774 0.003331974</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007110493 -0.008029749 0.003540579</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003981453 0.009698354 -0.001038066</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005718453 -0.000753830 -0.000024769</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001861376 -0.005170214 0.000848400</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003426219 0.005504051 -0.002927298</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006890508 -0.001479824 -0.002103158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006751491 -0.000656124 -0.001473756</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002647258 0.005658351 -0.003864606</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005085457 0.001879228 0.000175270</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001038053 -0.005144650 0.001790015</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001530329 -0.004759610 0.001086278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005193771 0.002097209 -0.000013310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000226410 0.002963261 -0.002203369</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000575314 0.002405510 -0.002050187</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000802001 -0.002427475 0.000335051</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004220815 -0.002431533 -0.000688124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003628379 -0.003137190 0.003866550</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001576392 0.005595344 0.001624859</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.136041600</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.033089846</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">-2269.13495972022</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2269.13499684644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037126219</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2269.13499361081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003235630</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2269.13499717385</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003563037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2269.13499719592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2269.13499722651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030590</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2269.13499722837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001859</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2269.13499722847</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2269.13499722849</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2269.13499722863</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000137</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">-2269.13499723</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">2.260375389762e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.151506012250e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.893481487002e+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=      429334 IEndB=      429334 NGot=   939524096 MDV=   939247195</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939247195 LenY=   939111330</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="368">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368</array>
                     <array dataType="xsd:string" dictRef="x:label" size="368">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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="368">-88.328196 -88.320684 -18.809248 -18.801978 -18.791906 -18.791820 -18.784693 -18.784585 -14.074656 -14.064211 -14.058764 -14.056952 -14.046424 -14.040132 -10.003523 -9.998052 -9.982285 -9.977909 -9.973937 -9.972073 -9.964342 -9.956658 -9.956571 -9.956045 -9.948091 -9.947382 -9.946727 -9.946495 -9.944089 -9.937342 -9.936622 -9.936526 -7.918727 -7.911224 -5.938310 -5.937386 -5.935876 -5.930817 -5.929876 -5.928368 -1.010826 -1.003352 -0.970439 -0.955052 -0.924707 -0.917343 -0.907847 -0.900400 -0.895979 -0.882701 -0.831995 -0.822142 -0.795439 -0.780403 -0.754480 -0.724598 -0.722771 -0.714021 -0.708855 -0.674893 -0.664499 -0.634852 -0.627338 -0.601900 -0.592262 -0.588521 -0.574650 -0.559083 -0.540261 -0.532167 -0.525118 -0.513370 -0.502688 -0.495544 -0.486084 -0.480884 -0.473750 -0.464979 -0.455722 -0.453002 -0.444858 -0.434466 -0.426477 -0.425308 -0.422296 -0.421556 -0.418648 -0.412301 -0.410290 -0.404263 -0.399902 -0.396553 -0.385286 -0.382853 -0.372783 -0.364845 -0.361257 -0.360772 -0.354727 -0.353808 -0.345454 -0.341477 -0.336767 -0.329295 -0.297785 -0.293284 -0.286056 -0.285476 -0.279556 -0.275906 -0.271355 -0.269750 -0.267386 -0.264788 -0.262050 -0.258490 -0.257114 -0.253546 -0.246416 -0.222441 -0.221157 -0.203188 -0.200334 -0.146223 -0.135747 -0.125480 -0.117755 -0.083196 -0.077985 -0.074033 -0.067551 -0.045578 -0.035960 -0.030992 -0.012690 -0.008558 -0.000141 0.005335 0.012044 0.026363 0.043258 0.049382 0.051782 0.060766 0.069395 0.078896 0.083462 0.087364 0.093482 0.095046 0.096088 0.125415 0.129467 0.130604 0.137779 0.140253 0.142203 0.143824 0.151572 0.158509 0.166019 0.172052 0.173197 0.188497 0.195998 0.199737 0.201081 0.205828 0.218457 0.227397 0.238035 0.239059 0.245444 0.248148 0.253844 0.255883 0.264014 0.269588 0.276571 0.287508 0.294140 0.296800 0.298316 0.302504 0.308874 0.310629 0.315013 0.317478 0.319804 0.322507 0.326643 0.329928 0.334664 0.339268 0.346502 0.348791 0.353142 0.357558 0.359020 0.362218 0.368546 0.369612 0.371675 0.375081 0.376688 0.379330 0.384236 0.386941 0.388999 0.391711 0.394321 0.400119 0.401659 0.408696 0.411676 0.416424 0.418448 0.421484 0.429060 0.432782 0.438382 0.445364 0.449869 0.455847 0.459325 0.468350 0.483187 0.501143 0.503466 0.509276 0.509980 0.514963 0.517759 0.536541 0.558109 0.576597 0.578632 0.580227 0.584655 0.587433 0.589458 0.590668 0.594375 0.596046 0.599458 0.602343 0.608074 0.613126 0.615714 0.619636 0.621220 0.632159 0.637266 0.638510 0.649605 0.657792 0.671741 0.685399 0.687379 0.693531 0.700603 0.719361 0.723821 0.739603 0.749855 0.756732 0.762846 0.773016 0.776729 0.783544 0.787293 0.794548 0.795430 0.805529 0.815792 0.822279 0.827026 0.847484 0.858915 0.861851 0.869216 0.873477 0.909147 0.917349 0.932690 0.933196 0.941550 0.954917 0.976024 0.985615 0.990441 0.994635 1.001815 1.009639 1.021777 1.027725 1.030703 1.042280 1.051569 1.072342 1.074315 1.089509 1.109171 1.151972 1.165949 1.174347 1.196561 1.207453 1.229126 1.239008 1.245322 1.288297 1.294258 1.306654 1.314607 1.362619 1.376337 1.381135 1.408064 1.431836 1.437794 1.475827 1.490280 1.505349 1.538175 1.568507 1.593228 1.602249 4.999907 5.007525 5.039685 5.047604 5.072664 5.079772 7.294826 7.302127 22.231354 22.244620 22.252947 22.502737 22.511350 22.532803 22.542356 22.554483 22.567041 22.591804 22.600774 22.636361 22.663677 22.672707 22.679267 22.736911 22.739248 22.746869 31.439106 31.473668 31.475678 31.488663 31.573475 31.589817 41.346363 41.353263 41.401880 41.408451 41.440888 41.448388 191.527180 191.534446</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="368">121.098378 121.098375 29.119354 29.119392 29.118376 29.118403 29.118412 29.118444 22.045405 22.045688 22.045387 22.045629 22.045652 22.044464 15.955920 15.954926 15.952969 15.955324 15.953026 15.953101 15.955168 15.954489 15.953137 15.954652 15.954443 15.954543 15.954447 15.954649 15.954425 15.954424 15.954171 15.954770 18.407931 18.407914 17.470591 17.476562 17.477071 17.470598 17.476574 17.477012 2.582140 2.581899 2.028632 2.064468 2.776345 2.775648 2.868593 2.868687 1.878084 1.916275 1.603356 1.594936 1.738720 1.813636 1.799947 1.695355 1.875844 1.634436 1.951684 2.081738 2.124333 2.167489 2.195724 1.567556 1.599453 1.581546 1.776417 1.660312 1.486981 1.441014 1.491916 1.477962 1.565276 1.828547 1.818574 2.301612 2.220241 1.576153 1.579505 1.624079 1.686712 1.343941 1.430960 1.146495 1.412389 1.459974 2.341068 1.541776 2.095085 1.604296 1.245260 1.784658 1.665960 1.250109 2.231508 2.102388 1.613358 1.182254 1.374228 1.652407 1.540873 1.559025 1.372337 1.733496 1.275802 2.175817 2.177859 1.869375 1.945464 2.218890 1.385652 2.071716 1.902467 2.203337 1.478890 1.770595 2.022018 2.477265 2.476622 1.574006 2.002091 1.594712 1.955246 1.855065 1.974180 3.296398 3.261334 2.274154 1.623259 2.318188 1.586517 2.003048 2.170745 2.314485 2.300669 2.667238 2.757339 3.007154 3.023315 1.433910 1.487553 1.489110 1.541367 1.293044 1.873655 1.875487 1.308773 1.344388 1.370533 2.094157 1.511334 1.522780 1.466257 1.452565 1.747187 1.699399 1.563337 1.668478 1.654326 1.634833 1.875347 1.702336 1.050989 1.157958 2.007871 1.913288 1.445634 1.433989 1.426480 1.652354 1.297553 1.628819 1.314272 2.082366 1.327986 1.973217 1.593563 1.798033 1.815511 1.660157 1.513509 1.520711 1.410308 1.469912 1.425553 1.667718 1.518146 1.690863 1.647600 1.509328 1.640176 1.829485 2.034376 2.134806 1.821767 1.645809 2.070431 1.663579 1.724765 2.076864 1.994997 1.820624 2.083939 1.741928 2.156266 1.617528 1.880676 2.157546 2.041755 2.009874 1.929997 2.216337 1.788325 2.016621 2.449069 2.492897 2.559172 2.618083 2.522566 2.472183 2.205998 2.019269 2.343354 2.194690 1.728852 1.593579 2.415821 2.427080 1.916949 2.720032 2.463284 2.260100 2.337083 2.309958 2.194593 2.356244 3.063537 2.788569 2.753410 2.622396 2.796892 2.458541 2.540699 2.704568 2.399792 2.411625 2.462367 2.464742 2.344888 2.534820 2.610119 2.683278 2.086094 2.121986 2.039053 2.389007 2.390909 2.501482 2.587699 2.435584 2.443515 2.655410 2.626901 2.434542 2.387964 2.323232 2.402883 2.607885 2.659228 2.644023 2.634130 2.562564 2.663170 2.817361 2.618236 2.457846 2.478888 2.712825 2.612404 2.987490 2.986307 3.036458 2.775889 2.817809 2.916873 3.066646 3.121448 2.911594 2.913037 2.857223 2.878730 2.931393 2.911243 2.914402 2.838345 2.955374 2.908490 2.832893 2.797682 2.919291 2.911099 2.998266 2.950097 2.836944 2.672109 2.675771 3.016977 2.678743 2.745386 2.904336 2.947951 4.575179 4.618085 2.824642 2.856625 3.540814 4.408659 4.688059 3.411307 3.121593 2.996748 3.726569 4.017024 3.978126 4.269205 4.346563 4.674804 4.586272 13.805930 13.805762 13.876032 13.876816 13.877996 13.877878 29.712714 29.712443 57.417243 57.411643 57.410506 57.410766 57.410925 57.406813 57.406621 57.407599 57.413564 57.394949 57.394388 57.400411 57.396651 57.397254 57.397115 57.382608 57.382063 57.383304 80.080601 80.083862 80.081088 80.081324 80.041247 80.041229 105.861241 105.861262 105.855713 105.855771 105.853047 105.853028 495.317405 495.317229</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.260375389762D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT54384.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-21T08:42:35.000+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="48">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="48">S S O O O O O O N N N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="48">1.185821 1.185122 -0.579694 -0.580989 -0.537514 -0.521365 -0.539769 -0.522740 -0.097870 -0.093417 -0.697564 -0.048054 -0.057397 -0.709269 0.036874 0.081694 0.224135 0.402290 -0.213574 -0.211587 -0.376457 -0.473037 0.411098 0.401598 -0.195169 -0.206039 -0.191001 -0.207294 -0.370029 -0.372089 -0.382037 -0.368678 0.236442 0.231984 0.289126 0.286784 0.288478 0.284857 0.240628 0.241498 0.256897 0.236987 0.307570 0.309786 0.312670 0.302621 0.399212 0.398458</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                            dataType="xsd:double"
                            dictRef="x:d"
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                        x3="9.44363714"
                        y3="0.29809046"
                        z3="-1.45649256"/>
                  <atom elementType="O"
                        id="a6"
                        x3="8.4099989"
                        y3="2.70425526"
                        z3="-2.48271803"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-9.65448402"
                        y3="1.48256221"
                        z3="0.73099948"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-8.07090389"
                        y3="3.67817368"
                        z3="-0.02561509"/>
                  <atom elementType="N"
                        id="a9"
                        x3="2.59372476"
                        y3="-1.42819073"
                        z3="0.41627031"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-2.29637017"
                        y3="-0.7905902"
                        z3="0.54788165"/>
                  <atom elementType="N"
                        id="a11"
                        x3="0.17745493"
                        y3="0.18871351"
                        z3="-0.08223458"/>
                  <atom elementType="N"
                        id="a12"
                        x3="2.77849533"
                        y3="-0.22459563"
                        z3="-0.1162806"/>
                  <atom elementType="N"
                        id="a13"
                        x3="-3.47988429"
                        y3="-1.29816127"
                        z3="0.83910059"/>
                  <atom elementType="N"
                        id="a14"
                        x3="2.32264689"
                        y3="-3.8809365"
                        z3="1.47487545"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.2954544"
                        y3="-1.82917708"
                        z3="0.69040101"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.08964638"
                        y3="-1.05478098"
                        z3="0.45846332"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.19789384"
                        y3="-1.61779617"
                        z3="0.80497276"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.17821512"
                        y3="-3.15871047"
                        z3="1.26373383"/>
                  <atom elementType="C"
                        id="a19"
                        x3="6.71918876"
                        y3="0.99562228"
                        z3="-0.92951984"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-6.87774953"
                        y3="1.0798018"
                        z3="0.15502089"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.25718077"
                        y3="-2.9266403"
                        z3="1.36508335"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.10733847"
                        y3="-3.68595834"
                        z3="1.59332935"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.14098139"
                        y3="0.1197567"
                        z3="-0.3626142"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.57824408"
                        y3="-0.42536018"
                        z3="0.57898667"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.64880467"
                        y3="1.84423243"
                        z3="-1.25693495"/>
                  <atom elementType="C"
                        id="a26"
                        x3="6.56361168"
                        y3="-0.26860241"
                        z3="-0.33132285"/>
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                        id="a27"
                        x3="-5.63225132"
                        y3="1.68535768"
                        z3="-0.09936483"/>
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                        id="a28"
                        x3="-7.03097648"
                        y3="-0.23931973"
                        z3="0.61410913"/>
                  <atom elementType="C"
                        id="a29"
                        x3="4.34785334"
                        y3="1.39041838"
                        z3="-0.96846949"/>
                  <atom elementType="C"
                        id="a30"
                        x3="5.25888285"
                        y3="-0.70752408"
                        z3="-0.04918183"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-4.47330977"
                        y3="0.92171184"
                        z3="0.11908426"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-5.86027322"
                        y3="-0.99038185"
                        z3="0.83045156"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.24846064"
                        y3="-3.31915478"
                        z3="1.61311983"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.18051482"
                        y3="-4.68949598"
                        z3="2.02537249"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.82867687"
                        y3="2.81309104"
                        z3="-1.7323565"/>
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                        id="a36"
                        x3="7.43885218"
                        y3="-0.88790535"
                        z3="-0.11116967"/>
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                        id="a37"
                        x3="-5.58180631"
                        y3="2.72442368"
                        z3="-0.43983035"/>
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                        id="a38"
                        x3="-8.02555631"
                        y3="-0.65186867"
                        z3="0.80801818"/>
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                        id="a39"
                        x3="3.47707238"
                        y3="2.00955097"
                        z3="-1.20460692"/>
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                        id="a40"
                        x3="5.0870754"
                        y3="-1.68112215"
                        z3="0.4153915"/>
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                        id="a41"
                        x3="-3.48206242"
                        y3="1.34631357"
                        z3="-0.05898535"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.90921748"
                        y3="-2.02232266"
                        z3="1.19043095"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.1372194"
                        y3="0.52302437"
                        z3="-0.30481393"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.695742"
                        y3="0.69972075"
                        z3="-0.23071305"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.29650588"
                        y3="-4.81650376"
                        z3="1.87195819"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.21029215"
                        y3="-3.44736379"
                        z3="1.21595684"/>
                  <atom elementType="H"
                        id="a47"
                        x3="9.68025258"
                        y3="2.78781984"
                        z3="0.2760808"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-9.45600011"
                        y3="2.13106993"
                        z3="-2.23243906"/>
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               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a47" order="S"/>
                  <bond atomRefs2="a4 a48" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a43" order="S"/>
                  <bond atomRefs2="a11 a44" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a46" order="S"/>
                  <bond atomRefs2="a14 a45" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a24 a32" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a37" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a38" order="S"/>
                  <bond atomRefs2="a29 a39" order="S"/>
                  <bond atomRefs2="a30 a40" order="S"/>
                  <bond atomRefs2="a31 a41" order="S"/>
                  <bond atomRefs2="a32 a42" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">460.3591999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H16N6O6S2/c19-15-9-10-16(23-21-11-1-5-13(6-2-11)31(25,26)27)17(20)18(15)24-22-12-3-7-14(8-4-12)32(28,29)30/h1-10,25,28H,19-20H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,32,29,30,27,28,25,26,22,21,24,23,20,19,18,17,16,15,14,11,13,12,10,9,4,7,8,3,5,6,2,1/E:(1,2)(3,4)(5,6)(7,8)(26,27)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2,23.2,24.2,26.1,27.1,29.1,30.1/rA:48SSOOO1O1O1O1N2N2NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;;s9;s10;;s9;s11s15;s10s16;s14s15;s1;s2;s17;s18s21;s12;s13;s19;s19;s20;s20;s23s25;s23s26;s24s27;s24s28;s21;s22;s25;s26;s27;s28;s29;s30;s31;s32;s11;s11;s14;s14;s3;s4;/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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000146171</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">138</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H16N6O6S2)]</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="8.44867"
                        y3="1.56842"
                        z3="-1.3309"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-8.41676"
                        y3="2.09897"
                        z3="-0.11032"/>
                  <atom elementType="O"
                        id="a3"
                        x3="8.7582"
                        y3="2.39755"
                        z3="0.30524"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-8.64284"
                        y3="1.64791"
                        z3="-1.90284"/>
                  <atom elementType="O"
                        id="a5"
                        x3="9.44364"
                        y3="0.29809"
                        z3="-1.45649"/>
                  <atom elementType="O"
                        id="a6"
                        x3="8.4100"
                        y3="2.70426"
                        z3="-2.48272"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-9.65448"
                        y3="1.48256"
                        z3="0.7310"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-8.0709"
                        y3="3.67817"
                        z3="-0.02562"/>
                  <atom elementType="N"
                        id="a9"
                        x3="2.59373"
                        y3="-1.42819"
                        z3="0.41627"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-2.29637"
                        y3="-0.79059"
                        z3="0.54788"/>
                  <atom elementType="N"
                        id="a11"
                        x3="0.17746"
                        y3="0.18871"
                        z3="-0.08224"/>
                  <atom elementType="N"
                        id="a12"
                        x3="2.7785"
                        y3="-0.2246"
                        z3="-0.11628"/>
                  <atom elementType="N"
                        id="a13"
                        x3="-3.47988"
                        y3="-1.29816"
                        z3="0.8391"/>
                  <atom elementType="N"
                        id="a14"
                        x3="2.32265"
                        y3="-3.88094"
                        z3="1.47488"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.29545"
                        y3="-1.82918"
                        z3="0.6904"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.08965"
                        y3="-1.05478"
                        z3="0.45846"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.19789"
                        y3="-1.6178"
                        z3="0.80497"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.17822"
                        y3="-3.15871"
                        z3="1.26373"/>
                  <atom elementType="C"
                        id="a19"
                        x3="6.71919"
                        y3="0.99562"
                        z3="-0.92952"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-6.87775"
                        y3="1.0798"
                        z3="0.15502"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.25718"
                        y3="-2.92664"
                        z3="1.36508"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.10734"
                        y3="-3.68596"
                        z3="1.59333"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.14098"
                        y3="0.11976"
                        z3="-0.36261"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.57824"
                        y3="-0.42536"
                        z3="0.57899"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.64881"
                        y3="1.84423"
                        z3="-1.25694"/>
                  <atom elementType="C"
                        id="a26"
                        x3="6.56361"
                        y3="-0.2686"
                        z3="-0.33132"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-5.63225"
                        y3="1.68536"
                        z3="-0.09937"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-7.03098"
                        y3="-0.23932"
                        z3="0.61411"/>
                  <atom elementType="C"
                        id="a29"
                        x3="4.34785"
                        y3="1.39042"
                        z3="-0.96847"/>
                  <atom elementType="C"
                        id="a30"
                        x3="5.25888"
                        y3="-0.70752"
                        z3="-0.04918"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-4.47331"
                        y3="0.92171"
                        z3="0.11908"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-5.86027"
                        y3="-0.99038"
                        z3="0.83045"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.24846"
                        y3="-3.31916"
                        z3="1.61312"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.18052"
                        y3="-4.6895"
                        z3="2.02537"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.82868"
                        y3="2.81309"
                        z3="-1.73236"/>
                  <atom elementType="H"
                        id="a36"
                        x3="7.43885"
                        y3="-0.88791"
                        z3="-0.11117"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.58181"
                        y3="2.72442"
                        z3="-0.43983"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-8.02556"
                        y3="-0.65187"
                        z3="0.80802"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.47707"
                        y3="2.00955"
                        z3="-1.20461"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.08708"
                        y3="-1.68112"
                        z3="0.41539"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.48206"
                        y3="1.34631"
                        z3="-0.05899"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.90922"
                        y3="-2.02232"
                        z3="1.19043"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.13722"
                        y3="0.52302"
                        z3="-0.30481"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.69574"
                        y3="0.69972"
                        z3="-0.23071"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.29651"
                        y3="-4.8165"
                        z3="1.87196"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.21029"
                        y3="-3.44736"
                        z3="1.21596"/>
                  <atom elementType="H"
                        id="a47"
                        x3="9.68025"
                        y3="2.78782"
                        z3="0.27608"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-9.4560"
                        y3="2.13107"
                        z3="-2.23244"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a47" order="S"/>
                  <bond atomRefs2="a4 a48" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a43" order="S"/>
                  <bond atomRefs2="a11 a44" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a46" order="S"/>
                  <bond atomRefs2="a14 a45" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a24 a32" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a37" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a38" order="S"/>
                  <bond atomRefs2="a29 a39" order="S"/>
                  <bond atomRefs2="a30 a40" order="S"/>
                  <bond atomRefs2="a31 a41" order="S"/>
                  <bond atomRefs2="a32 a42" order="S"/>
               </bondArray>
               <formula concise="C 18 H 16 N 6 O 6 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">460.3591999999997</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/C18H16N6O6S2/c19-15-9-10-16(23-21-11-1-5-13(6-2-11)31(25,26)27)17(20)18(15)24-22-12-3-7-14(8-4-12)32(28,29)30/h1-10,25,28H,19-20H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,32,29,30,27,28,25,26,22,21,24,23,20,19,18,17,16,15,14,11,13,12,10,9,4,7,8,3,5,6,2,1/E:(1,2)(3,4)(5,6)(7,8)(26,27)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2,23.2,24.2,26.1,27.1,29.1,30.1/rA:48SSOOO1O1O1O1N2N2NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;;s9;s10;;s9;s11s15;s10s16;s14s15;s1;s2;s17;s18s21;s12;s13;s19;s19;s20;s20;s23s25;s23s26;s24s27;s24s28;s21;s22;s25;s26;s27;s28;s29;s30;s31;s32;s11;s11;s14;s14;s3;s4;/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-11078.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=000146171-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">000146171</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">32 32 16 16 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">0 0 0 0 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">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 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">0.000100 0.000032 0.102420 0.024883</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">-2.213282e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3092.0682603424</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">368</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">856</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">368</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">123</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">123</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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="8.448673"
                                 y3="1.568418"
                                 z3="-1.330904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-8.41676"
                                 y3="2.098974"
                                 z3="-0.110324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="8.758201"
                                 y3="2.397549"
                                 z3="0.305238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-8.642838"
                                 y3="1.647911"
                                 z3="-1.902838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="9.443637"
                                 y3="0.29809"
                                 z3="-1.456493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="8.409999"
                                 y3="2.704255"
                                 z3="-2.482718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-9.654484"
                                 y3="1.482562"
                                 z3="0.730999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-8.070904"
                                 y3="3.678174"
                                 z3="-0.025615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="2.593725"
                                 y3="-1.428191"
                                 z3="0.41627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-2.29637"
                                 y3="-0.79059"
                                 z3="0.547882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="0.177455"
                                 y3="0.188714"
                                 z3="-0.082235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="2.778495"
                                 y3="-0.224596"
                                 z3="-0.116281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="-3.479884"
                                 y3="-1.298161"
                                 z3="0.839101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="2.322647"
                                 y3="-3.880937"
                                 z3="1.474875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.295454"
                                 y3="-1.829177"
                                 z3="0.690401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.089646"
                                 y3="-1.054781"
                                 z3="0.458463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.197894"
                                 y3="-1.617796"
                                 z3="0.804973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.178215"
                                 y3="-3.15871"
                                 z3="1.263734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.719189"
                                 y3="0.995622"
                                 z3="-0.92952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-6.87775"
                                 y3="1.079802"
                                 z3="0.155021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.257181"
                                 y3="-2.92664"
                                 z3="1.365083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.107338"
                                 y3="-3.685958"
                                 z3="1.593329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.140981"
                                 y3="0.119757"
                                 z3="-0.362614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.578244"
                                 y3="-0.42536"
                                 z3="0.578987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.648805"
                                 y3="1.844232"
                                 z3="-1.256935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="6.563612"
                                 y3="-0.268602"
                                 z3="-0.331323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.632251"
                                 y3="1.685358"
                                 z3="-0.099365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-7.030976"
                                 y3="-0.23932"
                                 z3="0.614109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="4.347853"
                                 y3="1.390418"
                                 z3="-0.968469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="5.258883"
                                 y3="-0.707524"
                                 z3="-0.049182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-4.47331"
                                 y3="0.921712"
                                 z3="0.119084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-5.860273"
                                 y3="-0.990382"
                                 z3="0.830452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.248461"
                                 y3="-3.319155"
                                 z3="1.61312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.180515"
                                 y3="-4.689496"
                                 z3="2.025372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.828677"
                                 y3="2.813091"
                                 z3="-1.732356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="7.438852"
                                 y3="-0.887905"
                                 z3="-0.11117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.581806"
                                 y3="2.724424"
                                 z3="-0.43983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-8.025556"
                                 y3="-0.651869"
                                 z3="0.808018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.477072"
                                 y3="2.009551"
                                 z3="-1.204607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.087075"
                                 y3="-1.681122"
                                 z3="0.415392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.482062"
                                 y3="1.346314"
                                 z3="-0.058985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.909217"
                                 y3="-2.022323"
                                 z3="1.190431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.137219"
                                 y3="0.523024"
                                 z3="-0.304814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.695742"
                                 y3="0.699721"
                                 z3="-0.230713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.296506"
                                 y3="-4.816504"
                                 z3="1.871958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.210292"
                                 y3="-3.447364"
                                 z3="1.215957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="9.680253"
                                 y3="2.78782"
                                 z3="0.276081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-9.4560"
                                 y3="2.13107"
                                 z3="-2.232439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a47" order="S"/>
                           <bond atomRefs2="a4 a48" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a43" order="S"/>
                           <bond atomRefs2="a11 a44" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a46" order="S"/>
                           <bond atomRefs2="a14 a45" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a20 a27" order="S"/>
                           <bond atomRefs2="a20 a28" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                           <bond atomRefs2="a23 a30" order="S"/>
                           <bond atomRefs2="a23 a29" order="S"/>
                           <bond atomRefs2="a24 a31" order="S"/>
                           <bond atomRefs2="a24 a32" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a26 a36" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a27 a37" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a38" order="S"/>
                           <bond atomRefs2="a29 a39" order="S"/>
                           <bond atomRefs2="a30 a40" order="S"/>
                           <bond atomRefs2="a31 a41" order="S"/>
                           <bond atomRefs2="a32 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 16 N 6 O 6 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">460.3591999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H16N6O6S2/c19-15-9-10-16(23-21-11-1-5-13(6-2-11)31(25,26)27)17(20)18(15)24-22-12-3-7-14(8-4-12)32(28,29)30/h1-10,25,28H,19-20H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,32,29,30,27,28,25,26,22,21,24,23,20,19,18,17,16,15,14,11,13,12,10,9,4,7,8,3,5,6,2,1/E:(1,2)(3,4)(5,6)(7,8)(26,27)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2,23.2,24.2,26.1,27.1,29.1,30.1/rA:48SSOOO1O1O1O1N2N2NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;;s9;s10;;s9;s11s15;s10s16;s14s15;s1;s2;s17;s18s21;s12;s13;s19;s19;s20;s20;s23s25;s23s26;s24s27;s24s28;s21;s22;s25;s26;s27;s28;s29;s30;s31;s32;s11;s11;s14;s14;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1176">0.000000 16.917864 0.000000 1.860168 17.182582 0.000000 17.101262 1.862170 17.556586 0.000000 1.618474 18.001365 2.825110 18.142266 0.000000 1.618115 17.003954 2.826307 17.095361 2.812681 0.000000 18.220404 1.618564 18.440321 2.826281 19.259448 18.388748 0.000000 16.704828 1.618847 16.881002 2.823658 17.895014 16.691496 2.810854 0.000000 6.805343 11.573633 7.255989 11.878595 7.308118 7.701317 12.593259 11.832351 0.000000 11.160229 6.800146 11.507678 7.227031 11.959536 11.662968 7.703414 7.324206 4.933243 0.000000 8.477960 8.804000 8.868951 9.123674 9.368174 8.936725 9.949996 8.956281 2.949788 2.734208 0.000000 6.069689 11.433842 6.542951 11.710889 6.818613 6.774366 12.578205 11.530364 1.329057 5.149341 2.633893 0.000000 12.458598 6.067510 12.795077 6.546271 13.222525 12.977794 6.772724 6.825621 6.089698 1.320281 4.054107 6.421262 0.000000 8.665798 12.393831 9.066631 12.736521 8.761603 9.802201 13.144282 12.938993 2.685161 5.634259 4.856799 4.013528 6.383127 0.000000 8.172996 10.507075 8.585229 10.843647 8.690645 9.013181 11.439860 10.889089 1.386162 3.741681 2.432853 2.329126 4.807072 2.424921 0.000000 8.941831 9.090029 9.331983 9.441216 9.643364 9.592141 10.072758 9.446151 2.532119 2.402262 1.358803 2.872185 3.598008 3.742532 1.451708 0.000000 10.381242 8.170935 10.746933 8.568797 11.046585 11.036333 9.007308 8.716389 3.816204 1.398934 2.437663 4.312932 2.304519 4.238489 2.504914 1.447347 0.000000 9.051930 11.027004 9.447059 11.383491 9.363028 10.035385 11.797143 11.573746 2.390933 4.265346 3.744115 3.615849 5.033869 1.369641 1.452623 2.501991 2.868932 0.000000 1.865561 15.198204 2.765429 15.406645 2.861270 2.861938 16.464860 15.058552 4.970460 9.308790 6.645546 4.204683 10.602384 6.992247 6.326179 7.076828 8.515787 7.264381 0.000000 15.406037 1.864852 15.692099 2.770030 16.419370 15.598455 2.864301 2.864923 9.801384 4.964046 7.115212 9.747724 4.203352 10.535571 8.691953 7.293362 6.321411 9.170213 13.640384 0.000000 11.030752 8.870918 11.392021 9.281905 11.526824 11.830762 9.505673 9.590851 4.239702 2.512059 3.722679 5.077614 2.805175 3.706468 2.859295 2.477854 1.424890 2.448526 9.179968 7.007612 0.000000 10.457769 10.267150 10.828944 10.654957 10.788660 11.401492 10.890602 10.966759 3.711970 3.777297 4.231041 4.819940 4.200536 2.440671 2.496145 2.872249 2.467410 1.428030 8.653521 8.403551 1.396710 0.000000 4.646764 12.715259 5.191636 12.966633 5.417244 5.422083 13.905685 12.724230 2.323102 6.564847 3.974029 1.426754 7.844246 4.763219 3.606135 4.297327 5.734626 4.708645 2.781309 11.072582 6.434720 6.029709 0.000000 13.316283 4.645602 13.634681 5.194115 14.187308 13.706312 5.425079 5.422473 7.243569 2.311127 4.840555 7.392247 1.426827 7.769551 6.040153 4.711676 3.591621 6.409126 11.485938 2.780825 4.231289 5.625779 8.786845 0.000000 2.814393 14.114522 3.523477 14.307578 4.102576 3.141079 15.436105 13.896399 4.779318 8.563029 5.835780 3.717502 9.879320 7.162658 6.019777 6.500086 7.944457 7.167243 1.404657 12.629036 8.793682 8.475859 2.459097 10.635515 0.000000 2.815539 15.167920 3.511380 15.407102 3.143516 4.107983 16.346918 15.160460 4.202802 8.918787 6.407354 3.791476 10.163744 5.856373 5.588632 6.569176 7.959426 6.316600 1.407234 13.517579 8.432542 7.738487 2.453761 11.180080 2.481471 0.000000 14.135161 2.815082 14.413744 3.509637 15.200286 14.279472 4.112054 3.150204 8.810604 4.204444 5.999410 8.624898 3.796681 9.835765 7.808251 6.368645 5.602872 8.467909 12.398506 1.408076 6.523524 7.889291 9.901337 2.454837 11.341404 12.353576 0.000000 15.705748 2.812973 16.010827 3.534793 16.612919 16.021195 3.140276 4.103347 9.699867 4.767051 7.254625 9.836636 3.712414 10.074351 8.477199 7.168853 5.996788 8.737029 13.891541 1.405106 6.412672 7.795829 11.220319 2.460028 12.985332 13.627455 2.483921 0.000000 4.120651 12.813033 4.699767 13.026795 5.234345 4.529917 14.105393 12.662872 3.597085 7.155544 4.429641 2.407775 8.471672 6.152932 4.736537 5.113459 6.553606 5.976947 2.404291 11.285959 7.449756 7.223651 1.422827 9.239420 1.407706 2.840403 10.022216 11.603377 0.000000 4.122800 13.960780 4.691729 14.221180 4.528129 5.243269 15.093498 14.032752 2.799835 7.579263 5.159966 2.527854 8.803633 4.584188 4.184956 5.205699 6.576332 4.938007 2.410020 12.269234 7.027355 6.353364 1.425601 9.861201 2.849941 1.405195 11.151018 12.316647 2.465041 0.000000 13.019153 4.121817 13.314865 4.690469 14.019728 13.263728 5.247243 4.534501 7.453412 2.802662 4.712476 7.345617 2.536367 8.431408 6.416575 4.984202 4.200940 7.063979 11.241756 2.409900 5.167767 6.516574 8.664939 1.427279 10.256787 11.110057 1.404998 2.852140 8.900302 9.869058 0.000000 14.695743 4.118835 15.015116 4.708942 15.527393 15.108544 4.530053 5.235948 8.475453 3.580666 6.219118 8.724164 2.400220 8.702343 7.206082 5.961884 4.704474 7.377648 12.856305 2.403566 5.022288 6.398779 10.133158 1.423405 12.035410 12.498944 2.841855 1.407638 10.635326 11.157482 2.466944 0.000000 12.123709 8.388939 12.471482 8.827330 12.617929 12.909691 8.870389 9.249265 5.334319 2.744206 4.589602 6.151212 2.489965 4.607574 3.953578 3.453602 2.156714 3.448177 10.271371 6.550358 1.094635 2.172405 7.520280 3.856341 9.862281 9.525721 6.279155 5.775453 8.506235 8.120596 5.016677 4.368173 0.000000 11.175373 10.884864 11.536278 11.278496 11.385240 12.197842 11.380940 11.682581 4.574027 4.675606 5.326076 5.768687 4.877933 2.687496 3.484545 3.967284 3.458291 2.183929 9.415831 9.035263 2.168606 1.095036 6.892512 6.294037 9.351156 8.401283 8.653017 8.290027 8.150740 7.053150 7.317628 6.882654 2.514794 0.000000 2.928268 14.355258 3.592572 14.519348 4.412399 2.690374 15.734252 14.030669 5.750650 9.176186 6.445662 4.598136 10.495908 8.209055 6.926075 7.259242 8.685822 8.140378 2.177327 12.962244 9.630578 9.409256 3.461005 11.141538 1.094105 3.464081 11.631479 13.423628 2.190973 3.943662 10.636545 12.556510 10.678802 10.320839 0.000000 2.922501 16.134493 3.564868 16.378681 2.689915 4.412593 17.277456 16.168145 4.903607 9.757990 7.340833 4.707328 10.967685 6.135905 6.266566 7.373138 8.715816 6.800183 2.176071 14.453644 9.052997 8.226749 3.457537 12.045782 3.461447 1.094554 13.321995 14.502504 3.934462 2.188297 12.051030 13.332812 10.135491 8.779047 4.349515 0.000000 14.106194 2.921768 14.363070 3.559381 15.254004 14.140170 4.415854 2.697559 9.209583 4.911719 6.302919 8.871079 4.715393 10.477465 8.325227 6.874205 6.294688 9.122022 12.431534 2.176718 7.341295 8.671593 10.065925 3.459229 11.294646 12.509243 1.094586 3.463331 10.032804 11.377672 2.188817 3.935854 7.200739 9.498283 11.483798 13.516452 0.000000 16.760217 2.926351 17.065938 3.608153 17.640951 17.094443 2.686100 4.409793 10.654824 5.736766 8.293884 10.851931 4.591491 10.860796 9.395803 8.132714 6.895650 9.549939 14.937897 2.177739 7.162109 8.515902 12.247057 3.462329 14.052854 14.638607 3.466105 1.094069 12.666021 13.312183 3.945787 2.191699 6.413847 8.906686 14.505145 15.493500 4.350677 0.000000 4.992731 11.944400 5.506405 12.145391 6.212282 5.142952 13.283902 11.727322 3.902001 6.651664 3.932256 2.581448 7.969751 6.573444 4.804825 4.861130 6.249109 6.171578 3.408086 10.485006 7.306329 7.288022 2.172797 8.602216 2.178645 3.934379 9.181853 10.898817 1.094233 3.448529 8.132904 10.016340 8.313629 8.287819 2.540520 5.028574 9.119167 11.976822 0.000000 4.990932 14.032785 5.488612 14.316674 5.138177 6.218713 15.080519 14.214392 2.506146 7.438136 5.277148 2.780951 8.585975 3.688327 3.804463 5.036711 6.297350 4.264052 3.411384 12.282000 6.534739 5.691118 2.177970 9.747928 3.942124 2.175536 11.247316 12.205140 3.449040 1.092355 9.912795 10.976968 7.611031 6.276134 5.035945 2.537187 11.574336 13.158822 4.340227 0.000000 12.000398 4.992031 12.290720 5.488567 13.043217 12.212273 6.224262 5.147442 6.696188 2.518037 3.838313 6.454891 2.792814 7.960623 5.785325 4.334756 3.840546 6.615362 10.244332 3.412847 5.023565 6.280340 7.727057 2.178865 9.222567 10.178295 2.177130 3.944880 7.882682 8.979001 1.092963 3.450672 5.107280 7.188585 9.572955 11.147234 2.540306 5.038628 7.083917 9.100578 0.000000 15.013313 4.996481 15.344445 5.523732 15.751211 15.520068 5.149983 6.216697 8.558758 3.870749 6.599692 8.967478 2.559200 8.443870 7.224584 6.120316 4.744342 7.178331 13.155942 3.410764 4.742334 6.049116 10.392639 2.166943 12.430918 12.687109 3.935376 2.183939 11.023390 11.313346 3.446296 1.094021 3.906606 6.374085 13.026975 13.459272 5.029568 2.550152 10.492599 11.028850 4.335878 0.000000 7.456747 9.685038 7.871809 9.973393 8.388894 7.899010 10.883679 9.737682 2.539412 3.773885 1.040409 1.813358 5.093417 4.895652 2.558973 2.041928 3.356708 4.002148 5.636665 8.047433 4.519058 4.781987 3.031262 5.860636 4.796513 5.483896 6.871605 8.254998 3.391310 4.309027 5.640627 7.248732 5.468422 5.859740 5.412214 6.460557 7.071753 9.304580 2.914499 4.580209 4.698510 7.639817 0.000000 9.251237 7.847708 9.620130 8.176271 10.221098 9.591882 9.044158 7.956523 3.970792 2.321475 1.022569 3.596912 3.589914 5.744748 3.347930 2.042076 2.587603 4.542310 7.453663 6.205681 4.001534 4.786181 4.873156 4.122529 6.528117 7.324342 5.035658 6.459931 5.143850 6.121344 3.800218 5.536687 4.686365 5.865069 7.020634 8.288936 5.293087 7.525419 4.480681 6.287037 2.865511 6.050578 1.842948 0.000000 9.427339 12.904548 9.810743 13.255451 9.397826 10.625432 13.557514 13.536747 3.699734 6.249454 5.775938 5.027030 6.841945 1.016683 3.364863 4.584622 4.856029 2.090166 7.822353 11.039985 4.056747 2.670999 5.723816 8.259304 8.086611 6.614080 10.441528 10.465884 7.127547 5.417580 9.045999 9.069564 4.792262 2.485015 9.147570 6.768339 11.147993 11.181284 7.579843 4.442913 8.666067 8.695161 5.881568 6.618422 0.000000 7.686690 12.950260 8.109976 13.273485 7.747581 8.863383 13.785566 13.400753 2.257590 6.150455 4.909630 3.513907 7.037013 1.021243 2.561512 4.004583 4.790442 2.053032 6.054383 11.108079 4.500190 3.347537 4.010289 8.378516 6.329497 4.872716 10.308515 10.748830 5.428618 3.647468 8.906722 9.405346 5.474684 3.700759 7.398769 5.117892 10.868927 11.585572 5.975636 2.698672 8.330212 9.230213 4.730154 5.877778 1.771972 0.000000 2.363500 18.114240 1.001669 18.487367 3.042459 3.038338 19.384084 17.776032 8.247016 12.502735 9.858342 7.540747 13.791354 10.002189 9.580876 10.333373 11.748330 10.422156 3.665153 16.646304 12.388238 11.808551 6.181426 14.619200 4.415096 4.407279 15.356730 16.986554 5.651206 5.645506 14.276917 16.002815 13.467629 12.498201 4.343857 4.322591 15.278972 18.044669 6.424764 6.410003 13.245254 16.340290 8.857210 10.596144 10.718782 9.034450 0.000000 17.936183 2.363138 18.392062 1.001655 19.004162 17.876943 3.040053 3.030197 12.840556 8.217456 10.059800 12.637648 7.543736 13.734079 11.824564 10.416811 9.564318 12.381096 16.267255 3.667765 10.283153 11.656406 13.871536 6.183199 15.138990 16.309526 4.401104 4.427451 13.881374 15.144372 5.640869 5.661627 9.820483 12.275329 15.308056 17.293063 4.309860 4.362946 12.974419 15.265806 6.405285 6.445648 10.886590 9.099329 14.256095 14.263426 19.311141 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H16N6O6S2</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="-8.446648"
                                 y3="-1.727265"
                                 z3="-0.124249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="8.468798"
                                 y3="-1.845757"
                                 z3="0.136108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-8.640547"
                                 y3="-1.863551"
                                 z3="1.720759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="8.577113"
                                 y3="-2.118115"
                                 z3="-1.702849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-9.471352"
                                 y3="-0.596609"
                                 z3="-0.663747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-8.456343"
                                 y3="-3.218248"
                                 z3="-0.752877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="9.743344"
                                 y3="-0.96088"
                                 z3="0.596842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="8.158783"
                                 y3="-3.26964"
                                 z3="0.84117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-2.554486"
                                 y3="1.676677"
                                 z3="-0.033102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="2.345816"
                                 y3="1.110299"
                                 z3="0.022912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-0.142624"
                                 y3="-0.021592"
                                 z3="-0.02589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-2.748321"
                                 y3="0.361953"
                                 z3="-0.050967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="3.534959"
                                 y3="1.683954"
                                 z3="0.021858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="-2.266339"
                                 y3="4.346269"
                                 z3="-0.01458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.24983"
                                 y3="2.14469"
                                 z3="-0.016326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.045818"
                                 y3="1.333661"
                                 z3="-0.009667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.249442"
                                 y3="1.97913"
                                 z3="0.012401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.123308"
                                 y3="3.591747"
                                 z3="-0.00486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-6.707195"
                                 y3="-1.054249"
                                 z3="-0.083341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.929634"
                                 y3="-0.793955"
                                 z3="0.087537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.31772"
                                 y3="3.402342"
                                 z3="0.023278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.169622"
                                 y3="4.197709"
                                 z3="0.015451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.116452"
                                 y3="-0.042728"
                                 z3="-0.059762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.631901"
                                 y3="0.771858"
                                 z3="0.047062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.642715"
                                 y3="-1.969661"
                                 z3="-0.127654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-6.539664"
                                 y3="0.341815"
                                 z3="-0.026365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.682727"
                                 y3="-1.443613"
                                 z3="0.164001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="7.085338"
                                 y3="0.599456"
                                 z3="-0.004564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.335517"
                                 y3="-1.447379"
                                 z3="-0.118081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-5.228797"
                                 y3="0.847896"
                                 z3="-0.017153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="4.524874"
                                 y3="-0.647955"
                                 z3="0.146064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="5.915857"
                                 y3="1.382753"
                                 z3="-0.018875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.314584"
                                 y3="3.854283"
                                 z3="0.038688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.249793"
                                 y3="5.28977"
                                 z3="0.024419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.832656"
                                 y3="-3.045724"
                                 z3="-0.183129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-7.411545"
                                 y3="1.003201"
                                 z3="-0.005384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.631472"
                                 y3="-2.533484"
                                 z3="0.251596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="8.081831"
                                 y3="1.049116"
                                 z3="-0.046918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.469059"
                                 y3="-2.114715"
                                 z3="-0.153575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.047652"
                                 y3="1.924221"
                                 z3="0.027021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.532895"
                                 y3="-1.102688"
                                 z3="0.207422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.966933"
                                 y3="2.473539"
                                 z3="-0.085663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.107597"
                                 y3="-0.410197"
                                 z3="-0.042139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.729509"
                                 y3="-0.555463"
                                 z3="-0.022189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.233937"
                                 y3="5.362419"
                                 z3="-0.008805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.159657"
                                 y3="3.851643"
                                 z3="-0.030846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-9.555088"
                                 y3="-2.229854"
                                 z3="1.901805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="9.377816"
                                 y3="-2.695403"
                                 z3="-1.872923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a47" order="S"/>
                           <bond atomRefs2="a4 a48" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a43" order="S"/>
                           <bond atomRefs2="a11 a44" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a46" order="S"/>
                           <bond atomRefs2="a14 a45" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a20 a27" order="S"/>
                           <bond atomRefs2="a20 a28" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                           <bond atomRefs2="a23 a30" order="S"/>
                           <bond atomRefs2="a23 a29" order="S"/>
                           <bond atomRefs2="a24 a31" order="S"/>
                           <bond atomRefs2="a24 a32" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a26 a36" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a27 a37" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a38" order="S"/>
                           <bond atomRefs2="a29 a39" order="S"/>
                           <bond atomRefs2="a30 a40" order="S"/>
                           <bond atomRefs2="a31 a41" order="S"/>
                           <bond atomRefs2="a32 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 16 N 6 O 6 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">460.3591999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H16N6O6S2/c19-15-9-10-16(23-21-11-1-5-13(6-2-11)31(25,26)27)17(20)18(15)24-22-12-3-7-14(8-4-12)32(28,29)30/h1-10,25,28H,19-20H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,32,29,30,27,28,25,26,22,21,24,23,20,19,18,17,16,15,14,11,13,12,10,9,4,7,8,3,5,6,2,1/E:(1,2)(3,4)(5,6)(7,8)(26,27)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2,23.2,24.2,26.1,27.1,29.1,30.1/rA:48SSOOO1O1O1O1N2N2NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;;s9;s10;;s9;s11s15;s10s16;s14s15;s1;s2;s17;s18s21;s12;s13;s19;s19;s20;s20;s23s25;s23s26;s24s27;s24s28;s21;s22;s25;s26;s27;s28;s29;s30;s31;s32;s11;s11;s14;s14;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2387152 0.0280818 0.0254719</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= 27028 NPrTT= 138268 LenC2= 16967 LenP2D= 50753.</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= 368 RedAO= T EigKep= 2.48D-04 NBF= 368</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 368 1.00D-06 EigRej= -1.00D+00 NBFU= 368</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= 313 313 313 313 313 MxSgAt= 48 MxSgA2= 48.</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">-2267.98326781567</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2268.29836322928</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.315095413604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2267.61978625631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.678576972963</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2267.53563388663</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.084152369685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2269.09616059922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.560526712597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2269.07077050370</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.025390095523</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2269.11545682348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.044686319782</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2269.13297694534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017520121860</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2269.13458116468</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001604219333</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2269.13475996391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000178799231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2269.13480436960</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000044405688</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2269.13481151017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007140572</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2269.13493903578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000127525611</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2269.13494715679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008121007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2269.13492618492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000020971862</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2269.13495566198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029477054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2269.13495686321</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001201231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2269.13495690780</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000044588</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2269.13495691083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2269.13495691141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2269.13495691148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2269.13495691149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</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">-2269.13495691</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.260375534644e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.151506042199e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.893481670095e+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=      429934 IEndB=      429934 NGot=   939524096 MDV=   939246595</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939246595 LenY=   939110730</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=    48.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     49 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=111111111111111111111111111111111111111111111111</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= 939523244 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= 510000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 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 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 0 Test12= 3.01D-14 1.00D-09 XBig12= 4.37D+03 4.44D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 144 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 1 Test12= 3.01D-14 1.00D-09 XBig12= 1.21D+03 6.44D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 2 Test12= 3.01D-14 1.00D-09 XBig12= 3.26D+00 1.77D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 3 Test12= 3.01D-14 1.00D-09 XBig12= 5.89D-03 1.27D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 4 Test12= 3.01D-14 1.00D-09 XBig12= 2.31D-06 1.29D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">36 vectors produced by pass 5 Test12= 3.01D-14 1.00D-09 XBig12= 2.78D-10 1.21D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.01D-14 1.00D-09 XBig12= 3.41D-14 1.81D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 6.39D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 750 with 147 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 491.14 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">913.751 -19.601 405.403 0.492 -0.035 154.277</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1656.672 -89.3321054 .213 29.383 -3.696 334.828</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">PT7393.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-21T09:13:34.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="123">-88.32819 -88.32069 -18.80925 -18.80198 -18.79190 -18.79182 -18.78469 -18.78458 -14.07466 -14.06421 -14.05877 -14.05695 -14.04643 -14.04012 -10.00352 -9.99805 -9.98228 -9.97790 -9.97393 -9.97207 -9.96435 -9.95666 -9.95657 -9.95605 -9.94809 -9.94738 -9.94673 -9.94649 -9.94408 -9.93734 -9.93662 -9.93653 -7.91872 -7.91122 -5.93831 -5.93738 -5.93587 -5.93082 -5.92988 -5.92837 -1.01082 -1.00335 -0.97044 -0.95506 -0.92470 -0.91735 -0.90785 -0.90040 -0.89598 -0.88270 -0.83199 -0.82214 -0.79544 -0.78040 -0.75448 -0.72460 -0.72277 -0.71402 -0.70886 -0.67489 -0.66450 -0.63485 -0.62734 -0.60190 -0.59226 -0.58852 -0.57465 -0.55908 -0.54026 -0.53217 -0.52511 -0.51337 -0.50269 -0.49554 -0.48608 -0.48088 -0.47375 -0.46498 -0.45572 -0.45300 -0.44486 -0.43447 -0.42648 -0.42531 -0.42230 -0.42155 -0.41865 -0.41230 -0.41029 -0.40426 -0.39990 -0.39655 -0.38529 -0.38285 -0.37278 -0.36485 -0.36126 -0.36077 -0.35473 -0.35381 -0.34545 -0.34148 -0.33677 -0.32930 -0.29778 -0.29328 -0.28606 -0.28547 -0.27955 -0.27590 -0.27135 -0.26975 -0.26739 -0.26479 -0.26205 -0.25849 -0.25711 -0.25354 -0.24642 -0.22244 -0.22116 -0.20319 -0.20034</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="245">-0.14622 -0.13575 -0.12548 -0.11776 -0.08319 -0.07799 -0.07403 -0.06755 -0.04558 -0.03596 -0.03100 -0.01269 -0.00856 -0.00015 0.00535 0.01206 0.02637 0.04326 0.04938 0.05179 0.06077 0.06940 0.07890 0.08346 0.08737 0.09348 0.09505 0.09610 0.12542 0.12945 0.13061 0.13778 0.14025 0.14220 0.14382 0.15157 0.15850 0.16602 0.17206 0.17316 0.18852 0.19600 0.19973 0.20109 0.20580 0.21846 0.22738 0.23807 0.23907 0.24541 0.24812 0.25382 0.25589 0.26400 0.26960 0.27659 0.28751 0.29414 0.29680 0.29828 0.30249 0.30891 0.31063 0.31501 0.31748 0.31983 0.32250 0.32664 0.32992 0.33467 0.33928 0.34651 0.34878 0.35313 0.35755 0.35906 0.36224 0.36855 0.36965 0.37169 0.37510 0.37670 0.37933 0.38424 0.38694 0.38899 0.39173 0.39431 0.40012 0.40165 0.40870 0.41167 0.41642 0.41845 0.42149 0.42905 0.43279 0.43838 0.44537 0.44987 0.45586 0.45934 0.46836 0.48317 0.50115 0.50349 0.50929 0.50998 0.51494 0.51775 0.53655 0.55810 0.57658 0.57864 0.58023 0.58466 0.58743 0.58945 0.59065 0.59437 0.59604 0.59945 0.60235 0.60809 0.61315 0.61573 0.61967 0.62121 0.63216 0.63726 0.63854 0.64959 0.65779 0.67175 0.68543 0.68739 0.69352 0.70061 0.71937 0.72383 0.73959 0.74986 0.75670 0.76284 0.77300 0.77673 0.78354 0.78727 0.79454 0.79543 0.80554 0.81580 0.82230 0.82705 0.84748 0.85891 0.86185 0.86921 0.87347 0.90914 0.91734 0.93271 0.93320 0.94152 0.95493 0.97602 0.98561 0.99043 0.99464 1.00182 1.00964 1.02176 1.02775 1.03066 1.04226 1.05157 1.07232 1.07429 1.08947 1.10912 1.15196 1.16590 1.17436 1.19653 1.20741 1.22904 1.23901 1.24530 1.28831 1.29425 1.30665 1.31459 1.36261 1.37634 1.38115 1.40806 1.43185 1.43777 1.47583 1.49029 1.50536 1.53818 1.56850 1.59325 1.60225 4.99991 5.00750 5.03971 5.04762 5.07264 5.07975 7.29482 7.30211 22.23136 22.24462 22.25295 22.50274 22.51135 22.53280 22.54236 22.55449 22.56704 22.59181 22.60077 22.63636 22.66368 22.67271 22.67927 22.73691 22.73925 22.74687 31.43911 31.47367 31.47568 31.48866 31.57348 31.58981 41.34637 41.35326 41.40188 41.40845 41.44089 41.44839 191.52718 191.53444</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="48">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="48">S S O O O O O O N N N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="48">0.994341 0.991859 -0.568115 -0.568987 -0.502475 -0.501498 -0.504917 -0.505412 -0.101418 -0.119217 -0.620893 -0.249966 -0.143594 -0.636045 -0.081144 0.247226 0.034451 0.399466 -0.075779 -0.071442 -0.241814 -0.422517 0.279707 0.197377 -0.204912 -0.201288 -0.207393 -0.211686 -0.345312 -0.288878 -0.271876 -0.331456 0.280848 0.235272 0.285213 0.281476 0.279724 0.284442 0.253443 0.256909 0.261417 0.262740 0.383992 0.334374 0.323397 0.345013 0.383708 0.381641</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="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">S S O O O O O O N N N N N N C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">0.994341 0.991859 -0.184407 -0.187347 -0.502475 -0.501498 -0.504917 -0.505412 -0.101418 -0.119217 0.097473 -0.249966 -0.143594 0.032364 -0.081144 0.247226 0.034451 0.399466 -0.075779 -0.071442 0.039034 -0.187245 0.279707 0.197377 0.080301 0.080188 0.072331 0.072756 -0.091868 -0.031969 -0.010459 -0.068716</array>
                     </list>
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                  <bond atomRefs2="a14 a45" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a24 a32" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a37" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a38" order="S"/>
                  <bond atomRefs2="a29 a39" order="S"/>
                  <bond atomRefs2="a30 a40" order="S"/>
                  <bond atomRefs2="a31 a41" order="S"/>
                  <bond atomRefs2="a32 a42" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">460.3591999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H16N6O6S2/c19-15-9-10-16(23-21-11-1-5-13(6-2-11)31(25,26)27)17(20)18(15)24-22-12-3-7-14(8-4-12)32(28,29)30/h1-10,25,28H,19-20H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,32,29,30,27,28,25,26,22,21,24,23,20,19,18,17,16,15,14,11,13,12,10,9,4,7,8,3,5,6,2,1/E:(1,2)(3,4)(5,6)(7,8)(26,27)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2,23.2,24.2,26.1,27.1,29.1,30.1/rA:48SSOOO1O1O1O1N2N2NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;;s9;s10;;s9;s11s15;s10s16;s14s15;s1;s2;s17;s18s21;s12;s13;s19;s19;s20;s20;s23s25;s23s26;s24s27;s24s28;s21;s22;s25;s26;s27;s28;s29;s30;s31;s32;s11;s11;s14;s14;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
