<?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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000271869</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-5.07079"
                        y3="-2.69065"
                        z3="0.05152"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.92606"
                        y3="-2.91625"
                        z3="0.00679"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-6.02058"
                        y3="3.39495"
                        z3="-0.00269"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-7.20285"
                        y3="1.58265"
                        z3="0.03509"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.14252"
                        y3="-0.21213"
                        z3="-0.08673"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.36095"
                        y3="-0.86841"
                        z3="-0.06797"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.94945"
                        y3="-2.22133"
                        z3="0.02002"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-6.13894"
                        y3="2.18003"
                        z3="0.0110"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.52387"
                        y3="-2.19532"
                        z3="0.54237"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.44376"
                        y3="-0.73308"
                        z3="0.1958"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.16983"
                        y3="-2.82528"
                        z3="0.88214"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.1058"
                        y3="-2.40225"
                        z3="-0.13447"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.2403"
                        y3="-0.12733"
                        z3="-0.13833"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.9738"
                        y3="-0.89917"
                        z3="-0.12125"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.66133"
                        y3="0.03808"
                        z3="0.17849"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.61156"
                        y3="1.40902"
                        z3="-0.18565"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.20877"
                        y3="1.25716"
                        z3="-0.50479"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.3557"
                        y3="2.00188"
                        z3="-0.5293"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.93405"
                        y3="-0.52695"
                        z3="0.51639"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.81618"
                        y3="2.18232"
                        z3="-0.20821"/>
                  <atom elementType="C"
                        id="a21"
                        x3="7.07625"
                        y3="0.23315"
                        z3="0.48744"/>
                  <atom elementType="C"
                        id="a22"
                        x3="7.01809"
                        y3="1.60833"
                        z3="0.11938"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.51527"
                        y3="-0.12154"
                        z3="-0.03706"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.79397"
                        y3="-0.77868"
                        z3="-0.00253"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.49005"
                        y3="1.31577"
                        z3="-0.04651"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-4.97703"
                        y3="-0.00518"
                        z3="0.0122"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-4.90994"
                        y3="1.3790"
                        z3="-0.00298"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-3.6466"
                        y3="2.04491"
                        z3="-0.03058"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.98189"
                        y3="-2.73113"
                        z3="-0.31979"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.21855"
                        y3="-2.35125"
                        z3="1.39634"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.25844"
                        y3="-3.92898"
                        z3="0.90411"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.85609"
                        y3="-2.52409"
                        z3="1.90279"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.14961"
                        y3="-2.92282"
                        z3="0.08127"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.39451"
                        y3="-2.73085"
                        z3="-1.15796"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.24846"
                        y3="1.70928"
                        z3="-0.76615"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.33235"
                        y3="3.05438"
                        z3="-0.80986"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.98826"
                        y3="-1.57719"
                        z3="0.80296"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.75585"
                        y3="3.23301"
                        z3="-0.49015"/>
                  <atom elementType="H"
                        id="a39"
                        x3="8.04195"
                        y3="-0.19977"
                        z3="0.74506"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.94024"
                        y3="2.18855"
                        z3="0.10494"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.41317"
                        y3="-1.92002"
                        z3="-0.04293"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.51466"
                        y3="1.81547"
                        z3="-0.06359"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.95679"
                        y3="-0.51745"
                        z3="0.0364"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.63436"
                        y3="3.14335"
                        z3="-0.03795"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a41" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
               </bondArray>
               <formula concise="C20H16N4O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">360.23839999999973</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/C20H16N4O4/c25-23(26)14-9-11-19(20(12-14)24(27)28)22-21-18-7-3-6-16-15-5-2-1-4-13(15)8-10-17(16)18/h1-2,4-5,8-12,22H,3,6-7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,21,11,20,19,9,12,18,28,17,25,26,16,27,15,10,13,14,23,24,5,6,8,7,3,4,1,2/E:(25,26)(27,28)/CRV:1.3,2.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,25.1,26.1,27.1,28.1/rA:44O1O1O1O1N2NNNCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;s9;s9;s11;s10;s5s12s13;s10;s15;s13;s16s17;s15;s16;s19;s20s21;s6;s7s23;s23;s24;s8s26;s25s27;s9;s9;s11;s11;s12;s12;s17;s18;s19;s20;s21;s22;s6;s25;s26;s28;/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-2808.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=000271869.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000271869</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">16 16 16 16 14 14 14 14 12 12 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="44">15.9949146 15.9949146 15.9949146 15.9949146 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 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="44">0 0 0 0 2 2 2 2 0 0 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="44">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="47">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">1 2 3 4 5 5 6 6 7 8 9 9 9 9 10 10 11 11 11 12 12 12 13 13 15 15 16 16 17 17 18 19 19 20 20 21 21 22 23 23 24 25 25 26 26 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">7 7 8 8 6 14 23 41 24 27 10 11 29 30 13 15 12 31 32 14 33 34 14 17 16 19 18 20 18 35 36 21 37 22 38 22 39 40 24 25 26 28 42 27 43 28 44</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="47">1.216 1.2371 1.2207 1.2204 1.3841 1.3113 1.3752 1.0532 1.4512 1.4671 1.5049 1.5316 1.1136 1.1118 1.3881 1.4413 1.5312 1.1075 1.1095 1.5089 1.1099 1.113 1.4833 1.4325 1.4193 1.4329 1.4306 1.4316 1.3677 1.0931 1.0895 1.3723 1.09 1.3716 1.0895 1.4248 1.0892 1.0896 1.4381 1.4376 1.4136 1.3673 1.0961 1.3859 1.1059 1.4284 1.0985</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="79">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">6 5 5 23 1 1 2 3 3 4 10 10 10 11 11 29 9 9 13 9 9 9 12 12 31 11 11 11 14 14 33 10 10 14 5 5 12 10 10 16 15 15 18 13 13 18 16 16 17 15 15 21 16 16 22 19 19 22 20 20 21 6 6 24 7 7 23 23 23 28 24 24 27 8 8 26 25 25 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="79">14 23 41 41 2 24 24 4 27 27 11 29 30 29 30 30 13 15 15 12 31 32 31 32 32 14 33 34 33 34 34 14 17 17 12 13 13 16 19 19 18 20 20 18 35 35 17 36 36 21 37 37 22 38 38 22 39 39 21 40 40 24 25 25 23 26 26 28 42 42 27 43 43 26 28 28 27 44 44</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="79">120.0907 118.7969 121.1596 120.0081 123.1154 118.874 118.0106 124.8838 117.5209 117.5954 113.8088 108.1255 110.2684 109.7219 108.9238 105.6751 121.7086 118.533 119.736 110.6971 110.095 110.0256 110.1265 109.8327 105.9577 109.2788 109.8791 110.4078 112.9634 108.9552 105.2928 120.6918 120.1592 119.1489 126.6291 117.0377 116.3313 119.3563 122.4457 118.198 119.5164 119.7531 120.7303 120.822 118.7009 120.477 120.4093 118.7503 120.8404 121.0567 119.0856 119.8574 120.4979 118.5798 120.9223 120.4031 120.8509 118.746 120.0912 121.0372 118.8716 119.9147 121.8788 118.2053 123.3603 117.0104 119.6292 121.2155 118.1342 120.65 120.3904 119.2253 120.3843 120.3097 119.1154 120.5749 119.9833 121.5823 118.4344</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="118">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="118">14 14 6 6 5 5 41 41 1 1 2 2 3 3 4 4 11 11 29 29 30 30 10 10 10 29 29 29 30 30 30 9 9 15 15 9 9 13 13 9 9 9 31 31 31 32 32 32 11 11 33 33 34 34 10 10 17 17 10 10 14 14 10 10 19 19 10 10 16 16 15 15 20 20 15 15 18 18 13 13 35 35 15 15 37 37 16 16 38 38 19 19 39 39 6 6 25 25 6 6 24 24 7 7 23 23 23 23 42 42 24 24 43 43 8 8 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="118">5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="118">6 6 14 14 23 23 23 23 24 24 24 24 27 27 27 27 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 17 17 17 17 16 16 16 16 19 19 19 19 18 18 18 18 20 20 20 20 18 18 18 18 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 27 27 27 27 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="118">23 41 12 13 24 25 24 25 23 26 23 26 26 28 26 28 13 15 13 15 13 15 12 31 32 12 31 32 12 31 32 14 17 14 17 16 19 16 19 14 33 34 14 33 34 14 33 34 5 13 5 13 5 13 5 12 5 12 18 35 18 35 18 20 18 20 21 37 21 37 17 36 17 36 22 38 22 38 16 36 16 36 22 39 22 39 21 40 21 40 20 40 20 40 7 26 7 26 28 42 28 42 27 43 27 43 27 44 27 44 8 28 8 28 25 44 25 44</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="118">-179.7493 2.4156 -0.472 -179.9474 -179.3319 1.0662 -1.4713 178.9269 179.8572 -0.08 -0.1065 179.9563 179.9631 0.0463 -0.0555 -179.9723 -16.6338 165.0947 105.5434 -72.7281 -139.3731 42.3554 45.3939 167.3926 -76.1884 -75.8983 46.1004 162.5194 168.8674 -69.134 47.285 2.0446 -177.9718 -179.7043 0.2793 178.0951 -1.8727 -0.2114 179.8208 -59.5776 175.9517 60.2445 178.4422 53.9715 -61.7357 62.1183 -62.3524 -178.0597 -133.546 45.9327 -10.8997 168.579 105.7416 -74.7797 161.9785 -17.5517 -18.0053 162.4644 -0.1201 179.8334 179.8638 -0.1827 -0.0149 -179.8788 179.9543 0.0903 179.8509 -0.3313 -0.1172 179.7006 0.1755 -179.8141 -179.9619 0.0485 0.0029 -179.9751 -179.8594 0.1626 -0.1106 179.8787 179.9367 -0.074 0.0499 179.9921 -179.7665 0.1757 -0.0727 179.9863 179.9048 -0.0362 0.0469 179.9891 -179.8965 0.0458 0.8544 -179.21 -179.5292 0.4064 179.2579 -0.9397 -0.3505 179.4518 179.774 -0.201 -0.1657 179.8593 0.0481 -179.983 -179.7493 0.2196 179.9393 -0.1451 -0.086 179.8296 -179.8765 0.1536 0.2069 -179.763</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="118">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">254</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">264</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">44</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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= 20100 NPrTT= 104832 LenC2= 15374 LenP2D= 47755.</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= 312 RedAO= T EigKep= 2.77D-04 NBF= 312</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312</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 16 out of a maximum of 254</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="126">0.00064 0.00597 0.00805 0.00920 0.01130 0.01263 0.01344 0.01451 0.01527 0.01595 0.01628 0.01679 0.01712 0.01724 0.01740 0.01793 0.01920 0.01933 0.01940 0.01956 0.02015 0.02034 0.02060 0.02066 0.02087 0.02103 0.02124 0.02168 0.02203 0.02239 0.02274 0.03125 0.03328 0.03422 0.04517 0.04834 0.05085 0.05722 0.06019 0.07953 0.08074 0.09247 0.09283 0.09577 0.10251 0.10588 0.12161 0.15376 0.15849 0.15983 0.15994 0.16000 0.16000 0.16002 0.16011 0.16017 0.16245 0.19090 0.20733 0.21299 0.22025 0.22153 0.22324 0.22422 0.22578 0.23278 0.24334 0.24472 0.24516 0.24718 0.24922 0.24973 0.25006 0.25009 0.25050 0.25140 0.25801 0.27820 0.28362 0.30342 0.31580 0.31962 0.32236 0.32402 0.32435 0.32552 0.32659 0.32873 0.33034 0.33462 0.33854 0.34227 0.34471 0.34852 0.34862 0.34868 0.34901 0.35061 0.36251 0.36472 0.37073 0.38085 0.38490 0.38689 0.39270 0.39453 0.39693 0.40310 0.40697 0.42187 0.42360 0.44087 0.44888 0.46708 0.48590 0.49558 0.49778 0.50182 0.51103 0.51488 0.63265 0.71536 0.80558 0.95060 0.95860 1.02714</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.01972976D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00154295 0.00000102 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000064 0.00000051 0.00000051</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="244">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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118</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">0.000126 0.000017 0.007196 0.001543</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.375805e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="47">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">1 2 3 4 5 5 6 6 7 8 9 9 9 9 10 10 11 11 11 12 12 12 13 13 15 15 16 16 17 17 18 19 19 20 20 21 21 22 23 23 24 25 25 26 26 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">7 7 8 8 6 14 23 41 24 27 10 11 29 30 13 15 12 31 32 14 33 34 14 17 16 19 18 20 18 35 36 21 37 22 38 22 39 40 24 25 26 28 42 27 43 28 44</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="47">1.2871 1.32 1.295 1.2928 1.3862 1.3338 1.3759 1.0416 1.4595 1.4729 1.5234 1.5401 1.111 1.104 1.417 1.4464 1.5404 1.1051 1.1068 1.5226 1.1079 1.1114 1.4795 1.4426 1.4504 1.4373 1.4362 1.4307 1.3848 1.0924 1.0961 1.3981 1.0941 1.3974 1.0964 1.4284 1.0954 1.0953 1.4473 1.4346 1.4124 1.3908 1.0911 1.3988 1.0929 1.4251 1.093</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="79">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">6 5 5 23 1 1 2 3 3 4 10 10 10 11 11 29 9 9 13 9 9 9 12 12 31 11 11 11 14 14 33 10 10 14 5 5 12 10 10 16 15 15 18 13 13 18 16 16 17 15 15 21 16 16 22 19 19 22 20 20 21 6 6 24 7 7 23 23 23 28 24 24 27 8 8 26 25 25 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="79">14 23 41 41 2 24 24 4 27 27 11 29 30 29 30 30 13 15 15 12 31 32 31 32 32 14 33 34 33 34 34 14 17 17 12 13 13 16 19 19 18 20 20 18 35 35 17 36 36 21 37 37 22 38 38 22 39 39 21 40 40 24 25 25 23 26 26 28 42 42 27 43 43 26 28 28 27 44 44</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="79">116.93 120.1881 125.1331 114.6657 121.8762 119.6766 118.4472 124.1173 117.5792 118.3035 111.9288 109.6255 110.406 109.6127 108.8743 106.228 120.0113 120.5021 119.4841 111.1934 110.1966 109.2518 109.5568 109.2745 107.2796 111.8155 109.1234 109.71 110.7702 108.9112 106.3593 120.972 119.9464 119.0426 123.8319 116.5107 119.6309 119.6699 122.577 117.7515 119.1193 119.7797 121.1006 121.0859 117.8342 121.0796 120.6646 118.8908 120.4427 121.3265 119.9314 118.7387 120.9308 118.68 120.3889 120.4835 119.8815 119.6349 119.7219 120.4222 119.8554 121.4441 120.942 117.6138 122.2276 116.7509 121.0213 121.277 117.2732 121.4498 119.0963 119.964 120.9397 119.1727 119.389 121.4383 119.5531 121.5296 118.9173</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="117">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="117">14 14 6 6 5 5 41 41 1 1 2 2 3 3 4 4 11 11 29 29 30 30 10 10 10 29 29 29 30 30 30 9 9 15 15 9 9 13 13 9 9 9 31 31 31 32 32 32 11 11 33 33 34 34 10 10 17 17 10 10 14 14 10 10 19 19 10 10 16 16 15 15 20 20 15 15 18 18 13 13 35 35 15 15 37 37 16 16 38 38 19 19 39 39 6 6 25 25 6 6 24 24 7 7 23 23 23 23 42 42 24 24 43 43 8 8 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="117">5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="117">6 6 14 14 23 23 23 23 24 24 24 24 27 27 27 27 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 17 17 17 17 16 16 16 16 19 19 19 19 18 18 18 18 20 20 20 20 18 18 18 18 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 27 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="117">23 41 12 13 24 25 24 25 23 26 23 26 26 28 26 28 13 15 13 15 13 15 12 31 32 12 31 32 12 31 32 14 17 14 17 16 19 16 19 14 33 34 14 33 34 14 33 34 5 13 5 13 5 13 5 12 5 12 18 35 18 35 18 20 18 20 21 37 21 37 17 36 17 36 22 38 22 38 16 36 16 36 22 39 22 39 21 40 21 40 20 40 20 40 7 26 7 26 28 42 28 42 27 43 27 43 27 44 27 44 8 28 8 28 25 44 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="117">178.0534 -3.3338 -0.741 177.3757 179.7112 -0.3757 0.9595 -179.1273 179.4053 -0.4416 -0.627 179.526 -180.0012 0.0042 0.0064 -179.9881 -26.6745 153.915 95.1764 -84.2341 -148.1302 32.4594 54.2749 175.9552 -66.4176 -67.5834 54.0969 171.7242 176.6089 -61.7107 55.9165 -3.4264 178.868 175.9901 -1.7156 -178.7117 1.7556 1.8747 -177.658 -52.0279 -174.9215 68.9182 -174.0803 63.0261 -53.1342 68.6512 -54.2425 -170.4027 -159.2357 22.7031 -37.283 144.6558 79.3556 -98.7055 -172.6878 5.5125 5.0383 -176.7615 0.3348 -179.8631 -177.4151 2.387 -0.669 179.5417 178.886 -0.9033 -179.8589 0.8309 0.5999 -178.7103 -0.7194 179.7888 179.067 -0.4248 0.5544 -179.6337 -179.2305 0.5813 0.9014 -179.6147 -178.8943 0.5896 0.07 -179.82 179.3882 -0.5018 0.1297 179.9072 -179.679 0.0985 -0.4479 179.7733 179.4424 -0.3364 -0.0581 179.7824 -179.974 -0.1335 -179.8793 0.2025 0.037 -179.8811 179.9683 -0.0244 0.1194 -179.8733 0.0705 -179.9496 179.9853 -0.0349 179.9978 -0.0078 -0.0096 179.9848 179.907 -0.0734 -0.0874</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="117">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="O"
                                 id="a1"
                                 x3="-5.070789"
                                 y3="-2.690654"
                                 z3="0.051517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.926064"
                                 y3="-2.916248"
                                 z3="0.006791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-6.020579"
                                 y3="3.39495"
                                 z3="-0.002689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-7.202852"
                                 y3="1.582645"
                                 z3="0.035094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.142521"
                                 y3="-0.21213"
                                 z3="-0.086732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.360952"
                                 y3="-0.868412"
                                 z3="-0.067969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-3.949449"
                                 y3="-2.221334"
                                 z3="0.02002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-6.138939"
                                 y3="2.180034"
                                 z3="0.011004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.523873"
                                 y3="-2.19532"
                                 z3="0.542372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.443762"
                                 y3="-0.733078"
                                 z3="0.195798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.169834"
                                 y3="-2.825276"
                                 z3="0.882141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.105799"
                                 y3="-2.402254"
                                 z3="-0.134473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.240296"
                                 y3="-0.127327"
                                 z3="-0.138334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.9738"
                                 y3="-0.89917"
                                 z3="-0.121249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.661329"
                                 y3="0.038081"
                                 z3="0.178493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.611558"
                                 y3="1.409018"
                                 z3="-0.185651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.20877"
                                 y3="1.25716"
                                 z3="-0.504786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.355699"
                                 y3="2.001878"
                                 z3="-0.529299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.934047"
                                 y3="-0.526952"
                                 z3="0.516392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.816175"
                                 y3="2.182321"
                                 z3="-0.208208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="7.076254"
                                 y3="0.233153"
                                 z3="0.487442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="7.01809"
                                 y3="1.608328"
                                 z3="0.119382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.515272"
                                 y3="-0.121535"
                                 z3="-0.037061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.793974"
                                 y3="-0.778675"
                                 z3="-0.002529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.490048"
                                 y3="1.315769"
                                 z3="-0.046509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.977034"
                                 y3="-0.005181"
                                 z3="0.012199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-4.909938"
                                 y3="1.379001"
                                 z3="-0.00298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-3.646602"
                                 y3="2.044913"
                                 z3="-0.030578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.981888"
                                 y3="-2.731129"
                                 z3="-0.319788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.218554"
                                 y3="-2.351247"
                                 z3="1.396335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.258444"
                                 y3="-3.928983"
                                 z3="0.90411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.856087"
                                 y3="-2.524088"
                                 z3="1.902793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.149607"
                                 y3="-2.92282"
                                 z3="0.081272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.39451"
                                 y3="-2.730845"
                                 z3="-1.157955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.248464"
                                 y3="1.70928"
                                 z3="-0.766152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.33235"
                                 y3="3.054381"
                                 z3="-0.809856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.988255"
                                 y3="-1.577187"
                                 z3="0.802961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.755849"
                                 y3="3.233008"
                                 z3="-0.490145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="8.041954"
                                 y3="-0.199769"
                                 z3="0.745063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.940243"
                                 y3="2.188551"
                                 z3="0.104939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.413171"
                                 y3="-1.92002"
                                 z3="-0.042931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.514657"
                                 y3="1.815471"
                                 z3="-0.06359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.956786"
                                 y3="-0.517454"
                                 z3="0.036397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.634362"
                                 y3="3.143347"
                                 z3="-0.037951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a41" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a28 a44" order="S"/>
                        </bondArray>
                        <formula concise="C20H16N4O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">360.23839999999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H16N4O4/c25-23(26)14-9-11-19(20(12-14)24(27)28)22-21-18-7-3-6-16-15-5-2-1-4-13(15)8-10-17(16)18/h1-2,4-5,8-12,22H,3,6-7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,21,11,20,19,9,12,18,28,17,25,26,16,27,15,10,13,14,23,24,5,6,8,7,3,4,1,2/E:(25,26)(27,28)/CRV:1.3,2.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,25.1,26.1,27.1,28.1/rA:44O1O1O1O1N2NNNCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;s9;s9;s11;s10;s5s12s13;s10;s15;s13;s16s17;s15;s16;s19;s20s21;s6;s7s23;s23;s24;s8s26;s25s27;s9;s9;s11;s11;s12;s12;s17;s18;s19;s20;s21;s22;s6;s25;s26;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 2.157021 0.000000 6.159514 7.029035 0.000000 4.775672 6.207395 2.164173 0.000000 5.518154 3.881895 6.897076 7.285900 0.000000 4.134941 2.578526 6.316062 6.336095 1.384064 0.000000 1.216000 1.237092 5.986046 5.005508 4.305926 2.922064 0.000000 4.986601 6.024506 1.220745 1.220395 6.456704 5.668194 4.915891 0.000000 8.622906 6.512163 11.074510 11.383891 4.215597 5.098501 7.491600 10.620547 0.000000 8.737877 6.736218 10.327331 10.896733 3.634919 4.813851 7.543565 10.017411 1.504886 0.000000 7.289354 5.171333 10.322645 10.392040 3.621358 4.147104 6.209156 9.738979 1.531571 2.543866 0.000000 6.186114 4.066948 9.187503 9.216391 2.521354 2.905504 5.060843 8.573491 2.519528 2.891591 1.531216 0.000000 7.749752 5.872854 8.981475 9.598288 2.384884 3.677383 6.536275 8.692399 2.527355 1.388131 2.885353 2.542123 0.000000 6.306847 4.392486 8.208219 8.546431 1.311254 2.335562 5.099652 7.751777 2.936540 2.495760 2.479349 1.508927 1.483255 0.000000 10.108226 8.144082 11.198418 11.965159 4.817668 6.095108 8.903683 11.011894 2.532646 1.441338 3.860244 4.323769 2.447272 3.816563 0.000000 10.517196 8.692566 10.817566 11.817748 5.023860 6.393075 9.301215 10.779904 3.834622 2.469378 5.003143 5.178683 2.825859 4.308731 1.419347 0.000000 8.299800 6.636683 8.517302 9.432711 2.803953 4.177533 7.092179 8.414391 3.840007 2.444805 4.311771 3.839920 1.432510 2.514361 2.822777 2.428641 0.000000 9.662448 7.995993 9.493817 10.581932 4.163561 5.540594 8.455913 9.511667 4.335116 2.830814 5.167190 4.961282 2.435260 3.775715 2.462141 1.430650 1.367718 0.000000 11.225156 9.190756 12.592214 13.313909 6.114536 7.326328 10.039961 12.383060 2.931393 2.519283 4.425536 5.220379 3.772554 5.014896 1.432916 2.447411 4.254827 3.759831 0.000000 11.930605 10.122666 11.900481 13.035102 6.422944 7.799858 10.715021 11.957124 4.998176 3.780359 6.289729 6.573538 4.257495 5.740361 2.465963 1.431645 3.735941 2.487891 2.806973 0.000000 12.501573 10.497434 13.481996 14.349865 7.255251 8.526920 11.305269 13.366326 4.303476 3.770100 5.795061 6.555798 4.889584 6.236394 2.442410 2.812550 5.072032 4.243192 1.372310 2.423011 0.000000 12.830699 10.925688 13.161072 14.221215 7.391272 8.739433 11.617362 13.169890 5.182298 4.273622 6.613942 7.148734 5.089816 6.548198 2.832577 2.433961 4.862352 3.740157 2.427383 1.371635 1.424766 0.000000 3.624760 2.825083 4.965282 4.988270 2.374999 1.375222 2.543477 4.293075 6.411521 5.994856 5.486836 4.280575 4.756650 3.575672 7.181611 7.290842 4.943292 6.262546 8.477126 8.645811 9.612402 9.690299 0.000000 2.299748 2.307070 4.730424 4.147011 3.696102 2.435556 1.451188 3.775315 7.473599 7.240596 6.366963 5.163448 6.070841 4.770774 8.496588 8.687491 6.358445 7.689394 9.745103 10.058070 10.928208 11.073092 1.438090 0.000000 4.766682 4.254752 4.097507 4.721060 2.801245 2.458854 3.826928 3.750289 6.988689 6.282244 6.302789 5.173157 4.946424 4.112151 7.268102 7.103581 4.721477 5.905641 8.641635 8.352868 9.642162 9.514084 1.437556 2.467560 0.000000 2.687397 3.561014 3.556698 2.734224 4.839952 3.718554 2.442811 2.474912 8.794499 8.454191 7.732235 6.539750 7.219933 6.019090 9.639895 9.694339 7.314134 8.588128 10.935179 11.014858 12.065008 12.103632 2.465002 1.413556 2.816639 0.000000 4.073197 4.731281 2.301646 2.302254 5.026627 4.201237 3.726323 1.467069 9.176184 8.618857 8.281459 7.106636 7.308433 6.310501 9.666445 9.523295 7.137413 8.305766 11.022450 10.758111 12.050821 11.930860 2.826163 2.429185 2.421107 1.385890 0.000000 4.945770 5.013351 2.731143 3.586770 4.168451 3.703114 4.277282 2.496343 8.350063 7.618513 7.640859 6.509486 6.275811 5.479412 8.549433 8.284058 5.927125 7.020171 9.934913 9.465441 10.887170 10.674678 2.444064 2.827570 1.367305 2.444333 1.428362 0.000000 9.060379 6.918145 11.733658 11.993039 4.838432 5.663839 7.954965 11.254336 1.113638 2.132514 2.176473 2.900757 3.137810 3.527617 2.894555 4.189904 4.368595 4.778845 3.060803 5.245860 4.360469 5.314347 7.007354 8.023513 7.637933 9.370341 9.800924 9.004892 0.000000 9.392317 7.300385 11.824377 12.156356 5.078807 5.955995 8.284165 11.389878 1.111822 2.158718 2.164799 3.469181 3.348811 3.865232 2.718102 4.098381 4.546877 4.837591 2.654292 5.067563 3.958745 5.014603 7.236757 8.284347 7.780369 9.590552 9.960030 9.122663 1.773527 0.000000 7.481847 5.358165 11.090739 10.984050 4.534468 4.838601 6.498893 10.422752 2.176638 3.481450 1.107476 2.176728 3.942031 3.446946 4.694462 5.934558 5.374340 6.199495 5.023365 7.158403 6.380304 7.343830 6.178254 6.883182 7.138577 8.279122 8.965668 8.451665 2.429617 2.563897 0.000000 7.171930 5.159223 10.035325 10.120174 3.646614 4.120013 6.110707 9.467210 2.177233 2.939772 1.109451 2.174449 3.171479 2.741448 4.172206 5.236749 4.496516 5.352408 4.747675 6.502992 6.070893 6.848627 5.352016 6.212882 6.118265 7.524014 8.040222 7.409000 3.082493 2.422318 1.770025 0.000000 5.225641 3.076580 8.831334 8.623224 2.731557 2.554340 4.159098 8.098757 3.482462 3.957214 2.175367 1.109882 3.497712 2.194418 5.397409 6.224554 4.696366 5.908001 6.276086 7.632579 7.622570 8.228537 3.868175 4.489567 4.994972 5.899139 6.641668 6.253166 3.857975 4.314211 2.477220 2.527647 0.000000 6.577578 4.478657 9.687288 9.692481 3.139094 3.499900 5.495919 9.068410 2.777064 3.165937 2.184499 1.113033 2.921179 2.146343 4.486106 5.332283 4.122358 5.161408 5.316764 6.677750 6.616255 7.216971 4.832318 5.662715 5.718408 7.028163 7.613860 7.035030 2.719752 3.826711 2.536539 3.102254 1.767009 0.000000 7.743446 6.278506 7.500890 8.490157 2.467441 3.733766 6.564000 7.443071 4.704851 3.421958 4.912025 4.162221 2.179681 2.700991 3.915726 3.426009 1.093120 2.140596 5.347929 4.625911 6.141139 5.838060 4.248431 5.674436 3.827429 6.504001 6.214292 4.961390 5.233362 5.475917 5.966561 5.041218 4.835490 4.459770 0.000000 10.215681 8.688099 9.393870 10.671009 4.823664 6.161638 9.030308 9.546916 5.424441 3.920280 6.227733 5.931993 3.430275 4.654837 3.441088 2.175597 2.141379 1.089504 4.621007 2.700344 4.864065 4.066845 6.699130 8.131949 6.124197 8.892837 8.449453 7.094510 5.842447 5.905375 7.270373 6.376295 6.830146 6.111075 2.480683 0.000000 11.140329 9.049423 13.022416 13.586002 6.343607 7.434496 9.989288 12.720564 2.554050 2.748747 4.018001 5.039632 4.127387 5.143795 2.181693 3.433667 4.901860 4.638424 1.089979 3.896919 2.135562 3.416921 8.668018 9.847763 8.998467 11.105587 11.320742 10.326900 2.572481 2.020669 4.410518 4.379619 6.035012 5.126267 5.977341 5.577314 0.000000 12.353107 10.650629 11.787625 13.073925 6.842696 8.224885 11.144637 11.951815 5.959409 4.641778 7.172550 7.314755 4.875934 6.330796 3.442762 2.174640 4.060291 2.697765 3.896430 1.089528 3.420274 2.145777 8.936984 10.369691 8.477466 11.221987 10.836682 9.488354 6.224700 6.091468 8.091347 7.353805 8.345699 7.418544 4.765968 2.451014 4.986393 0.000000 13.365236 11.323503 14.533959 15.365063 8.226644 9.461646 12.182207 14.397918 4.943315 4.661489 6.433807 7.330400 5.868976 7.155310 3.436015 3.901543 6.140912 5.332188 2.145370 3.396641 1.089205 2.170020 10.586447 11.873635 10.669888 13.041051 13.069185 11.927387 4.901615 4.435245 6.883409 6.708781 8.375247 7.363174 7.216630 5.931917 2.473522 4.305342 0.000000 13.895915 12.006050 14.013263 15.155373 8.433924 9.792198 12.681446 14.079498 6.238108 5.363069 7.683757 8.236652 6.157261 7.623419 3.921888 3.431072 5.838582 4.631970 3.401187 2.147036 2.171720 1.089602 10.708616 12.104042 10.467839 13.102561 12.876108 11.588528 6.328682 6.010694 8.387237 7.903050 9.317762 8.285045 6.765235 4.776944 4.298636 2.493310 2.474707 0.000000 3.739113 1.812122 7.034112 6.767212 2.129168 1.053201 2.554889 6.256695 4.979234 5.005559 3.809616 2.566347 4.070709 2.597287 6.386136 6.884782 4.840066 6.193542 7.499006 8.313842 8.774268 9.141211 2.109315 2.640554 3.410280 4.046080 4.807548 4.550721 5.462711 5.828702 4.291104 3.852115 1.860997 3.127905 4.558417 6.917572 7.457491 8.840167 9.642592 10.217073 0.000000 5.741471 4.938237 4.775123 5.693813 2.448358 2.688284 4.714976 4.639230 6.468417 5.581066 6.000534 4.965986 4.228442 3.683072 6.431215 6.140897 3.790814 4.896121 7.829848 7.341430 8.752778 8.537222 2.180350 3.453782 1.096075 3.912617 3.423757 2.144510 7.137872 7.236203 6.940568 5.836125 5.024158 5.507257 2.853017 5.058190 8.279778 7.419678 9.800200 9.463758 3.736926 0.000000 2.346917 3.865277 3.913119 2.441946 5.823578 4.610396 2.633036 2.703750 9.641273 9.404372 8.490187 7.311756 8.208220 6.942880 10.633587 10.744789 8.373675 9.663820 11.900521 12.081028 13.062426 13.148127 3.464992 2.178878 3.922480 1.105859 2.166560 3.450675 10.188448 10.428316 8.937643 8.279553 6.563218 7.769629 7.584066 9.988103 12.016433 12.309713 14.020266 14.158198 4.755830 5.018471 0.000000 6.008901 6.101015 2.399704 3.895542 4.842991 4.611237 5.374239 2.683892 8.948657 8.073484 8.376140 7.296035 6.724507 6.130582 8.860475 8.427628 6.157745 7.099671 10.263179 9.500800 11.111371 10.763632 3.451350 3.925428 2.156286 3.423231 2.177437 1.098527 9.622690 9.691028 9.253675 8.125967 7.150596 7.813456 5.140896 7.009909 10.751062 9.401520 12.170698 11.614798 5.529141 2.501412 4.335971 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3954624 0.0693297 0.0594206</array>
                  </module>
               </module>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <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>
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                        <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>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <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>
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                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
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                        <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>
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                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="312">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">9.6337</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-196.2365 -164.0575 -161.7847</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.8587 2.6294 -3.2713</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-22.2102 9.9687 12.2415 2.8587 2.6294 -3.2713</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">570.7758 9.0628 -17.4985 153.1441 -69.6784 10.6455 -30.9256 -10.9661 -12.6595 -14.7457</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-20068.3291 -3374.5126 -283.5645 1011.0021 58.2528 274.5489 93.4927 -137.2042 123.1338 -4032.6749 -3158.2233 -573.9461 -30.2495 -60.9768 22.0944</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-5.050941"
                                 y3="-2.796377"
                                 z3="-0.046217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.779296"
                                 y3="-2.929847"
                                 z3="0.077753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-6.179898"
                                 y3="3.366681"
                                 z3="-0.461952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-7.351862"
                                 y3="1.404135"
                                 z3="-0.424034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.140465"
                                 y3="-0.07641"
                                 z3="0.090782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.342101"
                                 y3="-0.766895"
                                 z3="0.060683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 x3="-3.895065"
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                                 z3="-0.017565">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="N"
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                                 x3="-6.24719"
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                                 z3="-0.395077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 x3="3.517716"
                                 y3="-2.268365"
                                 z3="0.315612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 y3="-0.748903"
                                 z3="0.209697">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                                 x3="2.279748"
                                 y3="-2.817226"
                                 z3="1.049252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="0.977722"
                                 y3="-2.315818"
                                 z3="0.396381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a13"
                                 x3="2.249993"
                                 y3="-0.061448"
                                 z3="0.212713">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.969024"
                                 y3="-0.801081"
                                 z3="0.241995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.719592"
                                 y3="0.002174"
                                 z3="0.09277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="4.67293"
                                 y3="1.450063"
                                 z3="0.021291">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 y3="1.378967"
                                 z3="0.136979">
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                              </property>
                           </atom>
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                                 z3="0.053749">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 x3="6.009217"
                                 y3="-0.629628"
                                 z3="0.033277">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.889268"
                                 y3="2.195847"
                                 z3="-0.084496">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 id="a21"
                                 x3="7.182652"
                                 y3="0.122363"
                                 z3="-0.076864">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a22"
                                 x3="7.126809"
                                 y3="1.548629"
                                 z3="-0.131828">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 y3="-0.082794"
                                 z3="-0.052256">
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                           </atom>
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                                 x3="-3.800095"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a25"
                                 x3="-2.552407"
                                 y3="1.349359"
                                 z3="-0.132613">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 x3="-5.015071"
                                 y3="-0.064934"
                                 z3="-0.204026">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a27"
                                 x3="-4.981187"
                                 y3="1.33149"
                                 z3="-0.278681">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a28"
                                 x3="-3.749759"
                                 y3="2.04805"
                                 z3="-0.244412">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a29"
                                 x3="3.575896"
                                 y3="-2.712271"
                                 z3="-0.701188">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a30"
                                 x3="4.425407"
                                 y3="-2.599987"
                                 z3="0.849434">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.293306"
                                 y3="-3.922263"
                                 z3="1.046379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.307561"
                                 y3="-2.490844"
                                 z3="2.106492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.114176"
                                 y3="-2.653922"
                                 z3="1.002521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.85781"
                                 y3="-2.780757"
                                 z3="-0.605976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.251372"
                                 y3="1.873579"
                                 z3="0.144095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.367404"
                                 y3="3.205225"
                                 z3="0.003024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.084466"
                                 y3="-1.720749"
                                 z3="0.062856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.833357"
                                 y3="3.289787"
                                 z3="-0.131186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="8.152925"
                                 y3="-0.383896"
                                 z3="-0.123312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="8.052762"
                                 y3="2.12776"
                                 z3="-0.214382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.438949"
                                 y3="-1.803339"
                                 z3="0.097235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.592084"
                                 y3="1.866494"
                                 z3="-0.103784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.964153"
                                 y3="-0.606207"
                                 z3="-0.230792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.771219"
                                 y3="3.139097"
                                 z3="-0.306742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a41" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a28 a44" order="S"/>
                        </bondArray>
                        <formula concise="C20H16N4O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">360.23839999999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H16N4O4/c25-23(26)14-9-11-19(20(12-14)24(27)28)22-21-18-7-3-6-16-15-5-2-1-4-13(15)8-10-17(16)18/h1-2,4-5,8-12,22H,3,6-7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,21,11,20,19,9,12,18,28,17,25,26,16,27,15,10,13,14,23,24,5,6,8,7,3,4,1,2/E:(25,26)(27,28)/CRV:1.3,2.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,25.1,26.1,27.1,28.1/rA:44O1O1O1O1N2NNNCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;s9;s9;s11;s10;s5s12s13;s10;s15;s13;s16s17;s15;s16;s19;s20s21;s6;s7s23;s23;s24;s8s26;s25s27;s9;s9;s11;s11;s12;s12;s17;s18;s19;s20;s21;s22;s6;s25;s26;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 2.278937 0.000000 6.279384 7.176464 0.000000 4.804298 6.320091 2.286159 0.000000 5.615138 3.886606 6.973890 7.379790 0.000000 4.229152 2.596957 6.384659 6.408240 1.386220 0.000000 1.287090 1.320041 6.062277 5.032730 4.330211 2.944003 0.000000 5.028386 6.107375 1.294993 1.292835 6.492876 5.687261 4.921128 0.000000 8.592532 6.336126 11.242867 11.497046 4.270539 5.092860 7.420359 10.710964 0.000000 8.785763 6.638259 10.529876 11.070828 3.693236 4.833513 7.534830 10.155594 1.523419 0.000000 7.412117 5.152709 10.587258 10.618774 3.779969 4.277723 6.293659 9.936310 1.540143 2.538760 0.000000 6.063960 3.820176 9.179273 9.159317 2.521643 2.809526 4.891075 8.491555 2.541721 2.965973 1.540429 0.000000 7.800674 5.791345 9.125256 9.733909 2.393612 3.663865 6.520845 8.782747 2.547194 1.417019 2.880103 2.595109 0.000000 6.348563 4.313760 8.304990 8.633870 1.333784 2.318478 5.076535 7.794383 2.941798 2.520804 2.536631 1.522608 1.479458 0.000000 10.164375 8.051726 11.420442 12.163575 4.860692 6.110369 8.900070 11.171643 2.578665 1.446356 3.849248 4.412125 2.473328 3.838521 0.000000 10.610866 8.644216 11.031356 12.033123 5.050121 6.410698 9.325330 10.945919 3.904850 2.504485 4.999378 5.289339 2.862155 4.339963 1.450402 0.000000 8.391209 6.604278 8.657885 9.593725 2.778062 4.163856 7.107425 8.517792 3.873628 2.475878 4.294558 3.908382 1.442614 2.518363 2.849288 2.451282 0.000000 9.771179 7.972956 9.673778 10.783769 4.160090 5.545289 8.487950 9.655816 4.388500 2.865278 5.150346 5.056643 2.462036 3.796621 2.488695 1.436176 1.384769 0.000000 11.270680 9.084655 12.837066 13.522713 6.174783 7.352651 10.033024 12.558620 2.995455 2.529118 4.441479 5.318931 3.806152 5.047426 1.437306 2.472027 4.285135 3.785172 0.000000 12.025471 10.071895 12.131698 13.269123 6.446049 7.816112 10.739368 12.141032 5.070851 3.810380 6.280519 6.686527 4.292789 5.770353 2.492341 1.430686 3.760343 2.496430 2.830471 0.000000 12.576995 10.420187 13.756149 14.595053 7.327732 8.572113 11.325075 13.574807 4.393333 3.805744 5.826473 6.683550 4.944570 6.289960 2.471819 2.840973 5.118497 4.277047 1.398059 2.443816 0.000000 12.929965 10.873435 13.434386 14.482340 7.450072 8.781864 11.652461 13.386949 5.272115 4.316058 6.629453 7.281773 5.147270 6.601454 2.869959 2.460626 4.911693 3.775372 2.453788 1.397368 1.428417 0.000000 3.703547 2.860860 5.038344 5.059132 2.394308 1.375868 2.545147 4.311403 6.441492 6.061974 5.641702 4.182728 4.787866 3.584565 7.252028 7.365072 4.979071 6.322263 8.557623 8.722702 9.715338 9.794450 0.000000 2.376310 2.389166 4.792237 4.180902 3.730488 2.462780 1.459499 3.769825 7.479485 7.295489 6.514046 5.043428 6.099831 4.780897 8.557198 8.761420 6.403533 7.757016 9.811217 10.135008 11.019476 11.171606 1.447303 0.000000 4.841205 4.290377 4.163741 4.808606 2.810727 2.445554 3.825500 3.774534 7.080624 6.404643 6.488987 5.116167 5.017237 4.143091 7.399167 7.227678 4.785511 6.001930 8.788932 8.484146 9.812238 9.681267 1.434573 2.465242 0.000000 2.736233 3.644972 3.633088 2.768963 4.883527 3.748804 2.445553 2.476823 8.828001 8.541638 7.896847 6.429661 7.277008 6.045680 9.739418 9.808331 7.390923 8.693769 11.041292 11.136878 12.199824 12.248839 2.489279 1.412399 2.840782 0.000000 4.134996 4.809819 2.369071 2.376237 5.054827 4.214420 3.733455 1.472878 9.248973 8.735673 8.467374 7.019057 7.380495 6.342237 9.798477 9.659504 7.218733 8.422025 11.168361 10.906494 12.225453 12.110833 2.838554 2.423443 2.433234 1.398828 0.000000 5.020043 5.081836 2.773388 3.663609 4.201511 3.716694 4.287454 2.502118 8.471202 7.773671 7.854898 6.465527 6.376203 5.533630 8.719473 8.448070 6.024600 7.154373 10.123472 9.641487 11.101980 10.888610 2.462527 2.829035 1.390798 2.463199 1.425148 0.000000 8.652073 6.406446 11.497234 11.680646 4.624534 5.343372 7.517598 10.931893 1.110999 2.166117 2.180609 2.848217 3.101628 3.367197 3.050676 4.364685 4.389140 4.884916 3.286015 5.460917 4.629646 5.575699 6.680058 7.650041 7.374022 9.003348 9.473868 8.748401 0.000000 9.520606 7.253416 12.239009 12.504350 5.271734 6.102991 8.373658 11.717944 1.104012 2.170826 2.165866 3.488917 3.403237 3.943555 2.725863 4.141255 4.602134 4.886597 2.656479 5.100504 3.983920 5.046926 7.452099 8.477698 8.077849 9.831526 10.257347 9.467528 1.771640 0.000000 7.509950 5.258746 11.278251 11.115839 4.650483 4.913667 6.502962 10.535038 2.183707 3.492869 1.105124 2.175758 3.950034 3.484613 4.711416 5.964503 5.379094 6.213080 5.067131 7.186173 6.444096 7.394700 6.262388 6.951450 7.256787 8.357923 9.070609 8.592404 2.482561 2.516556 0.000000 7.673008 5.494053 10.627532 10.718156 3.985650 4.525192 6.561382 10.014493 2.172837 2.833404 1.106822 2.173381 3.080856 2.850145 4.010998 5.047155 4.342944 5.155300 4.632991 6.292386 5.946630 6.674771 5.819417 6.714022 6.586352 8.052607 8.568846 7.925871 3.088814 2.465234 1.781293 0.000000 5.272435 3.050165 8.832197 8.616530 2.745848 2.562942 4.158546 8.048884 3.493506 3.955712 2.172223 1.107896 3.450570 2.177656 5.393732 6.211904 4.633646 5.863952 6.307830 7.619288 7.670475 8.253800 3.836340 4.477213 4.942211 5.870927 6.594521 6.212357 3.858696 4.314286 2.521750 2.460952 0.000000 5.935227 3.703816 9.345644 9.216569 2.965724 3.056090 4.820618 8.608456 2.861288 3.423060 2.182433 1.111426 3.162762 2.156511 4.811061 5.731355 4.441353 5.551090 5.618985 7.096062 6.979376 7.633396 4.366483 5.096761 5.376943 6.482900 7.149237 6.684146 2.720614 3.857284 2.468595 3.089225 1.776610 0.000000 7.846264 6.270852 7.603974 8.634743 2.396353 3.702048 6.584752 7.520624 4.724556 3.448050 4.886769 4.205897 2.178596 2.691303 3.941235 3.449856 1.092449 2.161695 5.377305 4.654695 6.188349 5.890881 4.262442 5.709288 3.849690 6.568663 6.270358 5.019232 5.210367 5.530352 5.957476 4.900481 4.746406 4.730786 0.000000 10.338771 8.684850 9.559981 10.877912 4.804370 6.161209 9.071696 9.688959 5.484569 3.961394 6.208663 6.028865 3.458862 4.675449 3.477930 2.187539 2.158079 1.096148 4.656843 2.717775 4.905766 4.110428 6.752722 8.199752 6.205385 9.000150 8.560912 7.214866 5.962896 5.961230 7.283087 6.163849 6.775846 6.519273 2.504151 0.000000 11.187768 8.945860 13.288039 13.803509 6.438508 7.487572 9.992887 12.910787 2.636659 2.775260 4.080578 5.152104 4.180780 5.200541 2.198236 3.471053 4.950356 4.679357 1.094113 3.924225 2.150023 3.437036 8.770038 9.930778 9.168388 11.225537 11.483966 10.536140 2.803534 2.035741 4.492980 4.362855 6.115402 5.374837 6.023669 5.625942 0.000000 12.470628 10.625691 12.018053 13.322591 6.860547 8.245040 11.186306 12.144322 6.037788 4.682184 7.163601 7.434939 4.918287 6.366805 3.478366 2.180465 4.091505 2.711983 3.926804 1.096363 3.443273 2.169021 9.018561 10.456539 8.607340 11.355521 10.991408 9.663894 6.437836 6.134605 8.119870 7.131209 8.325984 7.863396 4.803750 2.471050 5.020576 0.000000 13.422671 11.226565 14.819288 15.610442 8.301849 9.504529 12.189208 14.611098 5.022852 4.689943 6.464535 7.448889 5.921275 7.205271 3.461722 3.936328 6.189575 5.372374 2.163421 3.432305 1.095392 2.188068 10.687892 11.959504 10.844741 13.172106 13.246569 12.149194 5.167637 4.444287 6.944304 6.601480 8.428643 7.693933 7.266301 5.983223 2.469891 4.344699 0.000000 13.999373 11.958186 14.288625 15.423035 8.490020 9.834538 12.719571 14.301190 6.338253 5.411304 7.705670 8.377028 6.216685 7.678915 3.965158 3.455152 5.885758 4.662385 3.441017 2.168458 2.190347 1.095261 10.812863 12.204078 10.634012 13.250520 13.058407 11.802828 6.610991 6.053181 8.447699 7.728214 9.347004 8.718613 6.815571 4.812564 4.331521 2.506589 2.515301 0.000000 3.748759 1.750980 7.036931 6.747011 2.160645 1.041601 2.495701 6.197126 4.983218 5.040829 3.970265 2.488457 4.081153 2.612242 6.417750 6.924266 4.853473 6.222437 7.540349 8.350406 8.835759 9.201107 2.043057 2.581763 3.351437 3.987664 4.745094 4.504417 5.158711 5.965829 4.395501 4.306519 1.988775 2.593251 4.556287 6.942306 7.523946 8.881360 9.698840 10.278288 0.000000 5.805978 4.944423 4.840132 5.787173 2.433090 2.650335 4.701069 4.668877 6.586578 5.723356 6.185289 4.934146 4.310300 3.714134 6.584191 6.280085 3.856025 4.998662 8.001824 7.488623 8.946436 8.724730 2.164019 3.443924 1.091091 3.931578 3.435526 2.169862 6.930367 7.554355 7.066034 6.251315 4.956752 5.277416 2.854249 5.138106 8.474992 7.560667 10.001492 9.649017 3.678524 0.000000 2.380099 3.954468 3.985451 2.450418 5.856573 4.634021 2.639379 2.701272 9.641949 9.464567 8.630702 7.176751 8.244129 6.952011 10.705943 10.836943 8.434759 9.752676 11.976305 12.180990 13.167878 13.267494 3.477915 2.175147 3.933687 1.092909 2.173289 3.456705 9.781069 10.634144 8.989606 8.799773 6.531484 7.169980 7.638959 10.082641 12.103621 12.424570 14.119238 14.281063 4.692356 5.024477 0.000000 6.077451 6.161479 2.424380 3.980560 4.866198 4.614367 5.379235 2.696328 9.097062 8.251981 8.598296 7.266561 6.838736 6.188377 9.060560 8.617662 6.265344 7.251694 10.486936 9.708971 11.364014 11.014862 3.461900 3.921515 2.172322 3.438537 2.175374 1.093036 9.400754 10.072661 9.405966 8.629686 7.097149 7.520779 5.199155 7.145646 10.994963 9.607362 12.435044 11.867512 5.479996 2.531667 4.340741 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3978917 0.0677488 0.0581221</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= 289 290 290 290 290 MxSgAt= 44 MxSgA2= 44.</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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= 20100 NPrTT= 104832 LenC2= 15310 LenP2D= 47489.</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= 312 RedAO= T EigKep= 2.79D-04 NBF= 312</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312</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= 287 287 288 288 288 MxSgAt= 44 MxSgA2= 44.</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">-1289.19575557569</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1288.82625451780</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.369501057891</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1284.61003131845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">4.216223199342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1289.55269861163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-4.942667293179</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1289.79140798678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.238709375144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1289.80083989466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009431907886</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1289.81363859490</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012798700232</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1289.81801711347</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004378518572</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1289.81886094792</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000843834455</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1289.81895316280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000092214874</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1289.81898206378</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028900979</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1289.81899426296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012199186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1289.81899765072</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003387755</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1289.81905730284</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000059652127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1289.81908365795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026355108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1289.81907904973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004608217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1289.81908377757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004727833</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1289.81908406768</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000290116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1289.81908407106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1289.81908407124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000181</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1289.81908407136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1289.81908407145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000088</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1289.81908407</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.285374001528e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.736424497481e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.797014089574e+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=      314414 IEndB=      314414 NGot=   939524096 MDV=   939323979</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939323979 LenY=   939226194</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">3.75209292e+00 -5.35953387e-01 6.73476569e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="44">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="44">8 8 8 8 7 7 7 7 6 6 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">-0.092324597 -0.037220555 0.002531187</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.078312197 -0.053323656 -0.000940170</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011782684 0.098024740 -0.001136959</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.085207565 -0.049339448 0.001961798</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009400933 0.016021877 -0.000831422</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016718255 -0.009555712 0.000107356</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011097251 0.069053959 -0.001254944</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.057430140 -0.041153205 -0.000623663</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006219422 -0.009464932 0.004459184</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015721841 -0.004262314 0.002460394</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001609083 -0.007655280 0.006149414</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010071979 -0.006911721 -0.004780194</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018157372 0.003780751 -0.002163946</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008743440 -0.004762616 -0.001343236</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001053643 -0.011400234 0.002292452</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002665896 0.017078296 -0.003642901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014526646 0.000148773 -0.000470653</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010167041 0.007176089 -0.000265229</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014276238 -0.012077659 0.001007759</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016241366 0.005711178 -0.003944341</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015414820 0.007898294 0.000167628</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017511472 -0.004385373 0.003687126</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000088798 -0.010086610 -0.000171172</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004063926 0.025320609 -0.000135498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022359137 -0.010368749 -0.000343932</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012280668 -0.014604997 0.000465576</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019710146 0.002121668 -0.000406844</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021031794 0.014025912 0.000349592</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000783082 -0.000516739 0.001462311</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002881584 -0.000053598 -0.002822719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000352339 0.001015953 -0.000962772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000405776 0.001307855 -0.001938564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002432928 0.000884459 0.000942921</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001417732 0.000736523 0.002410889</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000850391 -0.001773522 0.000242166</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000150276 0.004151018 -0.001527902</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001884048 -0.002317731 0.000180799</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000223440 0.004395633 -0.001175415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003257526 -0.002639414 0.001220903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002934984 0.002918117 -0.000273440</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009091521 0.015744182 -0.000891386</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001910952 -0.003922014 0.000034655</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006898071 0.003642336 -0.000139246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000204498 -0.003362142 0.000052437</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.098024740</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.020508292</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">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">-1289.85245858341</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1289.85281670511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000358121699</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1289.85281627859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000426521</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1289.85281839655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002117959</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1289.85275560704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000062789505</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1289.85276455660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008949558</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1289.85258624753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000178309072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1289.85276175576</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000175508228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1289.85277856530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016809545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1289.85277870622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000140918</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1289.85277870906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1289.85277870933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000271</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1289.85277870943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1289.85277870944</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1289.85277871</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.283902650019e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.687685364756e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.773638918505e+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=      314414 IEndB=      314414 NGot=   939524096 MDV=   939323979</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939323979 LenY=   939226194</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">
                  <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="312">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="312">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="312">-18.813481 -18.812521 -18.799241 -18.798924 -14.224066 -14.211167 -14.092847 -14.059174 -10.009510 -9.999014 -9.985036 -9.977898 -9.960299 -9.955191 -9.946103 -9.941619 -9.938525 -9.935403 -9.934632 -9.934189 -9.924357 -9.924030 -9.923984 -9.923748 -9.923567 -9.922597 -9.920768 -9.919002 -1.118579 -1.107976 -0.974972 -0.959925 -0.952671 -0.856530 -0.825172 -0.809274 -0.780067 -0.768803 -0.752174 -0.736667 -0.718189 -0.697799 -0.676493 -0.673284 -0.665020 -0.644014 -0.610506 -0.590508 -0.580694 -0.572341 -0.560458 -0.549174 -0.523236 -0.519731 -0.503565 -0.493220 -0.482399 -0.481284 -0.475593 -0.471707 -0.468806 -0.457486 -0.453023 -0.445781 -0.439133 -0.427152 -0.424912 -0.418497 -0.413427 -0.404728 -0.399130 -0.398549 -0.395210 -0.389969 -0.374213 -0.372531 -0.361276 -0.359001 -0.353945 -0.341591 -0.330011 -0.328823 -0.313239 -0.307967 -0.303274 -0.288951 -0.282862 -0.281346 -0.278006 -0.267643 -0.265875 -0.262260 -0.256934 -0.248324 -0.244173 -0.238158 -0.219580 -0.204874 -0.151998 -0.138669 -0.101138 -0.079483 -0.065692 -0.045846 -0.031218 -0.020977 0.031580 0.042653 0.048536 0.064051 0.067593 0.073352 0.076071 0.087095 0.094917 0.098695 0.104033 0.110402 0.115456 0.117514 0.125216 0.126739 0.132110 0.135948 0.139371 0.141399 0.145201 0.149607 0.152781 0.154583 0.163330 0.169568 0.172730 0.182567 0.189201 0.193303 0.197163 0.206316 0.210789 0.218221 0.223099 0.227943 0.230475 0.234305 0.237830 0.243221 0.249552 0.254742 0.259444 0.269934 0.276483 0.278276 0.283376 0.285249 0.290942 0.296163 0.299540 0.302107 0.311330 0.312910 0.318047 0.322123 0.327850 0.331358 0.340018 0.343021 0.344994 0.347247 0.354916 0.355297 0.356679 0.360587 0.364483 0.365290 0.370090 0.374036 0.376343 0.377089 0.379502 0.388930 0.392757 0.397527 0.407436 0.411257 0.415323 0.424863 0.435149 0.437516 0.443542 0.449664 0.457190 0.460067 0.469272 0.478828 0.484584 0.490911 0.498120 0.512416 0.516886 0.523073 0.529245 0.536264 0.550016 0.552197 0.554636 0.561937 0.573177 0.576233 0.582023 0.585212 0.598070 0.608176 0.611301 0.613362 0.623502 0.625590 0.640082 0.646137 0.648614 0.665465 0.670428 0.674842 0.678120 0.682020 0.685457 0.717459 0.725399 0.740562 0.765426 0.782146 0.799943 0.810230 0.814696 0.825192 0.836072 0.855503 0.861144 0.887574 0.897759 0.915536 0.919891 0.930413 0.933241 0.936270 0.945396 0.961245 0.973472 0.985798 0.989548 0.998750 1.019151 1.042999 1.060760 1.069122 1.076840 1.081658 1.100619 1.111010 1.122027 1.127886 1.148180 1.162824 1.182418 1.203579 1.214994 1.239266 1.259971 1.273662 1.279698 1.303407 1.339372 1.342528 1.370295 1.387489 1.402212 1.427322 1.442465 1.466839 1.479615 1.535175 1.569117 1.620576 1.744322 1.779157 22.212989 22.277865 22.458881 22.515984 22.525692 22.545894 22.554075 22.575440 22.591706 22.611125 22.621913 22.654094 22.658321 22.670625 22.674069 22.701351 22.730188 22.754507 22.765298 22.801943 31.326285 31.354224 31.474594 31.549815 41.447429 41.450145 41.541842 41.566949</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="312">29.116891 29.116685 29.116860 29.116879 22.047081 22.046816 22.043752 22.045517 15.955352 15.953989 15.954010 15.954219 15.952895 15.954147 15.953952 15.953723 15.952974 15.953183 15.956067 15.953341 15.955403 15.957729 15.954775 15.956236 15.954878 15.954278 15.953533 15.953589 2.472820 2.489156 2.110882 2.686080 2.813249 1.719795 1.610414 1.644049 1.699432 1.801165 1.458219 1.793654 1.571920 1.692815 1.605288 2.050642 1.677340 1.855190 1.566092 1.543983 1.509760 1.460624 1.886998 1.786230 1.435026 1.830301 1.965868 1.825463 1.633027 1.673708 2.037241 1.454222 1.706751 1.404678 1.209845 2.349972 1.223356 1.367891 2.058331 1.283578 1.390618 1.577924 1.294716 1.223304 1.209413 1.440736 1.370144 1.103472 1.463529 1.279231 1.189340 1.345901 1.233091 1.332787 1.100569 1.511597 1.521208 1.403541 1.852999 2.208555 1.862193 1.239704 2.326017 2.338846 2.385022 1.304484 2.279935 2.583879 1.357899 1.516858 2.438116 2.350490 1.708793 1.422391 1.761800 1.893467 1.705595 1.496370 2.937292 1.693634 1.784193 1.468391 2.976143 1.943263 1.311165 2.055967 1.804362 1.275175 1.441182 1.520144 1.214047 1.375423 1.419803 1.651582 1.446155 2.165974 1.798600 1.244976 1.712837 1.669310 1.602555 1.680293 1.536748 1.630303 2.142154 1.654576 2.209997 1.456269 1.551722 1.639608 1.635758 1.313733 1.471205 1.690173 1.964680 1.366749 1.577155 1.273191 1.484314 2.196287 1.608298 1.419577 1.471775 1.552867 1.868914 1.785450 1.579817 1.379052 1.559622 1.659214 1.612865 1.908857 1.669748 1.696801 1.587142 1.573298 2.074653 2.027308 1.619171 1.749091 1.789789 1.783784 1.632915 2.352967 2.011898 1.956476 2.014957 1.690582 2.064802 1.742725 2.010646 1.854267 1.896678 2.204026 2.335054 2.086287 2.009034 2.076343 2.064803 2.530348 1.781448 2.058434 2.087655 1.602243 1.958176 1.866223 1.867475 2.343271 1.865720 1.685091 2.047888 2.398500 2.484389 2.684500 2.165153 2.754996 2.379848 2.427320 2.342334 2.324834 2.553124 2.205899 2.607031 2.031530 2.377007 2.239838 2.612045 2.446177 2.606537 2.254780 2.433507 2.522505 2.488238 2.528999 2.896821 2.358217 2.567023 2.361110 2.313461 2.292508 2.113989 2.286375 2.310543 2.291173 2.323355 2.246674 2.415870 2.810916 2.575004 2.621385 2.606778 2.923358 2.822606 2.806705 2.897037 2.811849 2.925610 2.788047 2.901317 2.921715 2.868255 2.859579 2.973281 2.893199 2.732241 2.887016 2.699946 2.883146 2.944928 2.708902 2.845591 2.752986 2.846888 2.644166 2.875114 2.770689 2.915150 2.865924 2.864776 3.098058 2.892637 2.754297 3.398523 3.332535 3.077294 3.794175 3.006070 3.275211 2.885271 3.109476 3.621111 4.501725 4.407641 4.748203 5.313336 5.355585 57.414153 57.413245 57.410287 57.415625 57.413330 57.403834 57.401398 57.406498 57.413729 57.400621 57.404598 57.391708 57.385324 57.400988 57.403126 57.395887 57.384856 57.387448 57.397989 57.386485 80.066153 80.066932 80.088264 80.047250 105.850868 105.851052 105.838386 105.837225</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.283902650019D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT12458.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-15T09:38:03.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="44">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="44">O O O O N N N N C C 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="44">-0.166426 -0.249258 -0.188907 -0.185897 -0.037102 -0.424413 0.044399 0.028875 -0.529511 0.193437 -0.430266 -0.545924 0.154661 0.034139 0.181084 0.428102 -0.399838 -0.480169 -0.367799 -0.431695 -0.268285 -0.241678 0.311759 0.198345 -0.272765 -0.520645 0.415882 -0.366846 0.235124 0.227084 0.227206 0.226822 0.231182 0.246935 0.261819 0.244332 0.239778 0.248086 0.234195 0.235667 0.354269 0.289018 0.326673 0.288551</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="93">-14.21117 -14.09285 -14.05917 -10.00951 -9.99901 -9.98504 -9.97790 -9.96030 -9.95519 -9.94610 -9.94162 -9.93853 -9.93540 -9.93463 -9.93419 -9.92436 -9.92403 -9.92398 -9.92375 -9.92357 -9.92260 -9.92077 -9.91900 -1.11858 -1.10798 -0.97497 -0.95992 -0.95267 -0.85653 -0.82517 -0.80927 -0.78007 -0.76880 -0.75217 -0.73667 -0.71819 -0.69780 -0.67649 -0.67328 -0.66502 -0.64401 -0.61051 -0.59051 -0.58069 -0.57234 -0.56046 -0.54917 -0.52324 -0.51973 -0.50356 -0.49322 -0.48240 -0.48128 -0.47559 -0.47171 -0.46881 -0.45749 -0.45302 -0.44578 -0.43913 -0.42715 -0.42491 -0.41850 -0.41343 -0.40473 -0.39913 -0.39855 -0.39521 -0.38997 -0.37421 -0.37253 -0.36128 -0.35900 -0.35394 -0.34159 -0.33001 -0.32882 -0.31324 -0.30797 -0.30327 -0.28895 -0.28286 -0.28135 -0.27801 -0.26764 -0.26588 -0.26226 -0.25693 -0.24832 -0.24417 -0.23816 -0.21958 -0.20487</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="214">-0.15200 -0.13867 -0.10114 -0.07948 -0.06569 -0.04585 -0.03122 -0.02098 0.03158 0.04265 0.04854 0.06405 0.06759 0.07335 0.07607 0.08709 0.09492 0.09870 0.10403 0.11040 0.11546 0.11751 0.12522 0.12674 0.13211 0.13595 0.13937 0.14140 0.14520 0.14961 0.15278 0.15458 0.16333 0.16957 0.17273 0.18257 0.18920 0.19330 0.19716 0.20632 0.21079 0.21822 0.22310 0.22794 0.23047 0.23431 0.23783 0.24322 0.24955 0.25474 0.25944 0.26993 0.27648 0.27828 0.28338 0.28525 0.29094 0.29616 0.29954 0.30211 0.31133 0.31291 0.31805 0.32212 0.32785 0.33136 0.34002 0.34302 0.34499 0.34725 0.35492 0.35530 0.35668 0.36059 0.36448 0.36529 0.37009 0.37404 0.37634 0.37709 0.37950 0.38893 0.39276 0.39753 0.40744 0.41126 0.41532 0.42486 0.43515 0.43752 0.44354 0.44966 0.45719 0.46007 0.46927 0.47883 0.48458 0.49091 0.49812 0.51242 0.51689 0.52307 0.52925 0.53626 0.55002 0.55220 0.55464 0.56194 0.57318 0.57623 0.58202 0.58521 0.59807 0.60818 0.61130 0.61336 0.62350 0.62559 0.64008 0.64614 0.64861 0.66546 0.67043 0.67484 0.67812 0.68202 0.68546 0.71746 0.72540 0.74056 0.76543 0.78215 0.79994 0.81023 0.81470 0.82519 0.83607 0.85550 0.86114 0.88757 0.89776 0.91554 0.91989 0.93041 0.93324 0.93627 0.94540 0.96124 0.97347 0.98580 0.98955 0.99875 1.01915 1.04300 1.06076 1.06912 1.07684 1.08166 1.10062 1.11101 1.12203 1.12789 1.14818 1.16282 1.18242 1.20358 1.21499 1.23927 1.25997 1.27366 1.27970 1.30341 1.33937 1.34253 1.37030 1.38749 1.40221 1.42732 1.44246 1.46684 1.47962 1.53518 1.56912 1.62058 1.74432 1.77916 22.21299 22.27787 22.45888 22.51598 22.52569 22.54589 22.55407 22.57544 22.59171 22.61112 22.62191 22.65409 22.65832 22.67063 22.67407 22.70135 22.73019 22.75451 22.76530 22.80194 31.32629 31.35422 31.47459 31.54981 41.44743 41.45015 41.54184 41.56695</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="312">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                        x3="-2.5524072"
                        y3="1.34935903"
                        z3="-0.13261284"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-5.01507144"
                        y3="-0.06493413"
                        z3="-0.20402578"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-4.98118688"
                        y3="1.33148971"
                        z3="-0.27868111"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-3.74975918"
                        y3="2.0480502"
                        z3="-0.24441176"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.5758956"
                        y3="-2.71227051"
                        z3="-0.70118819"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.42540693"
                        y3="-2.59998702"
                        z3="0.84943442"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.29330582"
                        y3="-3.92226296"
                        z3="1.04637858"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.30756085"
                        y3="-2.49084358"
                        z3="2.10649188"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.11417559"
                        y3="-2.6539221"
                        z3="1.00252072"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.85781047"
                        y3="-2.78075671"
                        z3="-0.60597623"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.25137232"
                        y3="1.87357863"
                        z3="0.14409504"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.36740407"
                        y3="3.20522473"
                        z3="0.00302394"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.08446561"
                        y3="-1.72074945"
                        z3="0.06285602"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.8333571"
                        y3="3.28978749"
                        z3="-0.13118591"/>
                  <atom elementType="H"
                        id="a39"
                        x3="8.15292532"
                        y3="-0.38389558"
                        z3="-0.12331204"/>
                  <atom elementType="H"
                        id="a40"
                        x3="8.05276172"
                        y3="2.12775983"
                        z3="-0.21438161"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.43894858"
                        y3="-1.80333945"
                        z3="0.09723544"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.59208387"
                        y3="1.86649393"
                        z3="-0.10378425"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.96415332"
                        y3="-0.60620707"
                        z3="-0.23079224"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.77121862"
                        y3="3.13909679"
                        z3="-0.30674202"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a41" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">360.23839999999973</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H16N4O4/c25-23(26)14-9-11-19(20(12-14)24(27)28)22-21-18-7-3-6-16-15-5-2-1-4-13(15)8-10-17(16)18/h1-2,4-5,8-12,22H,3,6-7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,21,11,20,19,9,12,18,28,17,25,26,16,27,15,10,13,14,23,24,5,6,8,7,3,4,1,2/E:(25,26)(27,28)/CRV:1.3,2.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,25.1,26.1,27.1,28.1/rA:44O1O1O1O1N2NNNCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;s9;s9;s11;s10;s5s12s13;s10;s15;s13;s16s17;s15;s16;s19;s20s21;s6;s7s23;s23;s24;s8s26;s25s27;s9;s9;s11;s11;s12;s12;s17;s18;s19;s20;s21;s22;s6;s25;s26;s28;/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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000271869</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">126</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H16N4O4)]</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="O"
                        id="a1"
                        x3="-5.05094"
                        y3="-2.79638"
                        z3="-0.04622"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.7793"
                        y3="-2.92985"
                        z3="0.07775"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-6.1799"
                        y3="3.36668"
                        z3="-0.46195"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-7.35186"
                        y3="1.40414"
                        z3="-0.42403"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.14047"
                        y3="-0.07641"
                        z3="0.09078"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.3421"
                        y3="-0.7669"
                        z3="0.06068"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.89507"
                        y3="-2.23093"
                        z3="-0.01757"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-6.24719"
                        y3="2.07517"
                        z3="-0.39508"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.51772"
                        y3="-2.26837"
                        z3="0.31561"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.48908"
                        y3="-0.7489"
                        z3="0.2097"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.27975"
                        y3="-2.81723"
                        z3="1.04925"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.97772"
                        y3="-2.31582"
                        z3="0.39638"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.24999"
                        y3="-0.06145"
                        z3="0.21271"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.96902"
                        y3="-0.80108"
                        z3="0.2420"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.71959"
                        y3="0.00217"
                        z3="0.09277"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.67293"
                        y3="1.45006"
                        z3="0.02129"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.22541"
                        y3="1.37897"
                        z3="0.13698"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.39812"
                        y3="2.11068"
                        z3="0.05375"/>
                  <atom elementType="C"
                        id="a19"
                        x3="6.00922"
                        y3="-0.62963"
                        z3="0.03328"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.88927"
                        y3="2.19585"
                        z3="-0.0845"/>
                  <atom elementType="C"
                        id="a21"
                        x3="7.18265"
                        y3="0.12236"
                        z3="-0.07686"/>
                  <atom elementType="C"
                        id="a22"
                        x3="7.12681"
                        y3="1.54863"
                        z3="-0.13183"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.53049"
                        y3="-0.08279"
                        z3="-0.05226"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.8001"
                        y3="-0.77645"
                        z3="-0.09249"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.55241"
                        y3="1.34936"
                        z3="-0.13261"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-5.01507"
                        y3="-0.06493"
                        z3="-0.20403"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-4.98119"
                        y3="1.33149"
                        z3="-0.27868"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-3.74976"
                        y3="2.04805"
                        z3="-0.24441"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.5759"
                        y3="-2.71227"
                        z3="-0.70119"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.42541"
                        y3="-2.59999"
                        z3="0.84943"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.29331"
                        y3="-3.92226"
                        z3="1.04638"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.30756"
                        y3="-2.49084"
                        z3="2.10649"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.11418"
                        y3="-2.65392"
                        z3="1.00252"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.85781"
                        y3="-2.78076"
                        z3="-0.60598"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.25137"
                        y3="1.87358"
                        z3="0.1441"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.3674"
                        y3="3.20522"
                        z3="0.00302"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.08447"
                        y3="-1.72075"
                        z3="0.06286"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.83336"
                        y3="3.28979"
                        z3="-0.13119"/>
                  <atom elementType="H"
                        id="a39"
                        x3="8.15292"
                        y3="-0.3839"
                        z3="-0.12331"/>
                  <atom elementType="H"
                        id="a40"
                        x3="8.05276"
                        y3="2.12776"
                        z3="-0.21438"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.43895"
                        y3="-1.80334"
                        z3="0.09724"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.59208"
                        y3="1.86649"
                        z3="-0.10378"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.96415"
                        y3="-0.60621"
                        z3="-0.23079"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.77122"
                        y3="3.1391"
                        z3="-0.30674"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a41" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
               </bondArray>
               <formula concise="C20H16N4O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">360.23839999999973</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/C20H16N4O4/c25-23(26)14-9-11-19(20(12-14)24(27)28)22-21-18-7-3-6-16-15-5-2-1-4-13(15)8-10-17(16)18/h1-2,4-5,8-12,22H,3,6-7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,21,11,20,19,9,12,18,28,17,25,26,16,27,15,10,13,14,23,24,5,6,8,7,3,4,1,2/E:(25,26)(27,28)/CRV:1.3,2.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,25.1,26.1,27.1,28.1/rA:44O1O1O1O1N2NNNCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;s9;s9;s11;s10;s5s12s13;s10;s15;s13;s16s17;s15;s16;s19;s20s21;s6;s7s23;s23;s24;s8s26;s25s27;s9;s9;s11;s11;s12;s12;s17;s18;s19;s20;s21;s22;s6;s25;s26;s28;/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-3793.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=000271869-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">000271869</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">16 16 16 16 14 14 14 14 12 12 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="44">15.9949146 15.9949146 15.9949146 15.9949146 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 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="44">0 0 0 0 2 2 2 2 0 0 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="44">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000206 0.000048 0.090144 0.025721</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">-5.374555e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2340.2910211532</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">312</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">736</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">312</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">98</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">98</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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="O"
                                 id="a1"
                                 x3="-5.050941"
                                 y3="-2.796377"
                                 z3="-0.046217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.779296"
                                 y3="-2.929847"
                                 z3="0.077753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-6.179898"
                                 y3="3.366681"
                                 z3="-0.461952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-7.351862"
                                 y3="1.404135"
                                 z3="-0.424034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.140465"
                                 y3="-0.07641"
                                 z3="0.090782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.342101"
                                 y3="-0.766895"
                                 z3="0.060683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-3.895065"
                                 y3="-2.230932"
                                 z3="-0.017565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-6.24719"
                                 y3="2.075167"
                                 z3="-0.395077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.517716"
                                 y3="-2.268365"
                                 z3="0.315612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.489081"
                                 y3="-0.748903"
                                 z3="0.209697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.279748"
                                 y3="-2.817226"
                                 z3="1.049252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.977722"
                                 y3="-2.315818"
                                 z3="0.396381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.249993"
                                 y3="-0.061448"
                                 z3="0.212713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.969024"
                                 y3="-0.801081"
                                 z3="0.241995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.719592"
                                 y3="0.002174"
                                 z3="0.09277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.67293"
                                 y3="1.450063"
                                 z3="0.021291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.225413"
                                 y3="1.378967"
                                 z3="0.136979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.398124"
                                 y3="2.110682"
                                 z3="0.053749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.009217"
                                 y3="-0.629628"
                                 z3="0.033277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.889268"
                                 y3="2.195847"
                                 z3="-0.084496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="7.182652"
                                 y3="0.122363"
                                 z3="-0.076864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="7.126809"
                                 y3="1.548629"
                                 z3="-0.131828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.530488"
                                 y3="-0.082794"
                                 z3="-0.052256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.800095"
                                 y3="-0.776454"
                                 z3="-0.092488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.552407"
                                 y3="1.349359"
                                 z3="-0.132613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.015071"
                                 y3="-0.064934"
                                 z3="-0.204026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-4.981187"
                                 y3="1.33149"
                                 z3="-0.278681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-3.749759"
                                 y3="2.04805"
                                 z3="-0.244412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.575896"
                                 y3="-2.712271"
                                 z3="-0.701188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.425407"
                                 y3="-2.599987"
                                 z3="0.849434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.293306"
                                 y3="-3.922263"
                                 z3="1.046379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.307561"
                                 y3="-2.490844"
                                 z3="2.106492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.114176"
                                 y3="-2.653922"
                                 z3="1.002521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.85781"
                                 y3="-2.780757"
                                 z3="-0.605976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.251372"
                                 y3="1.873579"
                                 z3="0.144095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.367404"
                                 y3="3.205225"
                                 z3="0.003024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.084466"
                                 y3="-1.720749"
                                 z3="0.062856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.833357"
                                 y3="3.289787"
                                 z3="-0.131186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="8.152925"
                                 y3="-0.383896"
                                 z3="-0.123312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="8.052762"
                                 y3="2.12776"
                                 z3="-0.214382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.438949"
                                 y3="-1.803339"
                                 z3="0.097235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.592084"
                                 y3="1.866494"
                                 z3="-0.103784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.964153"
                                 y3="-0.606207"
                                 z3="-0.230792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.771219"
                                 y3="3.139097"
                                 z3="-0.306742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a41" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a28 a44" order="S"/>
                        </bondArray>
                        <formula concise="C20H16N4O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">360.23839999999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H16N4O4/c25-23(26)14-9-11-19(20(12-14)24(27)28)22-21-18-7-3-6-16-15-5-2-1-4-13(15)8-10-17(16)18/h1-2,4-5,8-12,22H,3,6-7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,21,11,20,19,9,12,18,28,17,25,26,16,27,15,10,13,14,23,24,5,6,8,7,3,4,1,2/E:(25,26)(27,28)/CRV:1.3,2.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,25.1,26.1,27.1,28.1/rA:44O1O1O1O1N2NNNCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;s9;s9;s11;s10;s5s12s13;s10;s15;s13;s16s17;s15;s16;s19;s20s21;s6;s7s23;s23;s24;s8s26;s25s27;s9;s9;s11;s11;s12;s12;s17;s18;s19;s20;s21;s22;s6;s25;s26;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 2.278937 0.000000 6.279384 7.176464 0.000000 4.804299 6.320091 2.286159 0.000000 5.615137 3.886605 6.973890 7.379790 0.000000 4.229151 2.596956 6.384660 6.408241 1.386220 0.000000 1.287089 1.320041 6.062278 5.032730 4.330211 2.944003 0.000000 5.028385 6.107374 1.294994 1.292835 6.492876 5.687260 4.921128 0.000000 8.592532 6.336126 11.242867 11.497046 4.270539 5.092860 7.420359 10.710963 0.000000 8.785762 6.638259 10.529876 11.070828 3.693236 4.833513 7.534830 10.155594 1.523418 0.000000 7.412118 5.152710 10.587259 10.618774 3.779969 4.277723 6.293660 9.936311 1.540143 2.538759 0.000000 6.063960 3.820175 9.179273 9.159318 2.521643 2.809526 4.891075 8.491555 2.541721 2.965973 1.540429 0.000000 7.800674 5.791345 9.125256 9.733910 2.393612 3.663865 6.520846 8.782747 2.547193 1.417019 2.880103 2.595109 0.000000 6.348563 4.313760 8.304991 8.633870 1.333784 2.318478 5.076535 7.794383 2.941798 2.520804 2.536632 1.522609 1.479458 0.000000 10.164375 8.051726 11.420442 12.163576 4.860693 6.110370 8.900070 11.171643 2.578665 1.446356 3.849248 4.412126 2.473328 3.838521 0.000000 10.610866 8.644216 11.031356 12.033123 5.050121 6.410698 9.325330 10.945919 3.904850 2.504485 4.999378 5.289340 2.862155 4.339963 1.450403 0.000000 8.391209 6.604279 8.657885 9.593725 2.778063 4.163856 7.107426 8.517792 3.873627 2.475879 4.294558 3.908383 1.442614 2.518363 2.849288 2.451281 0.000000 9.771178 7.972956 9.673778 10.783769 4.160091 5.545289 8.487950 9.655816 4.388499 2.865278 5.150346 5.056644 2.462036 3.796620 2.488696 1.436176 1.384769 0.000000 11.270679 9.084654 12.837066 13.522713 6.174783 7.352651 10.033024 12.558619 2.995455 2.529118 4.441478 5.318931 3.806152 5.047426 1.437305 2.472028 4.285135 3.785172 0.000000 12.025470 10.071895 12.131698 13.269123 6.446050 7.816113 10.739368 12.141031 5.070851 3.810381 6.280519 6.686527 4.292789 5.770353 2.492342 1.430686 3.760343 2.496430 2.830471 0.000000 12.576994 10.420187 13.756149 14.595053 7.327732 8.572112 11.325075 13.574806 4.393333 3.805744 5.826473 6.683550 4.944569 6.289960 2.471818 2.840973 5.118496 4.277046 1.398060 2.443816 0.000000 12.929965 10.873435 13.434387 14.482340 7.450072 8.781865 11.652461 13.386949 5.272115 4.316058 6.629452 7.281774 5.147270 6.601454 2.869958 2.460627 4.911693 3.775372 2.453788 1.397369 1.428417 0.000000 3.703546 2.860860 5.038345 5.059133 2.394308 1.375868 2.545147 4.311403 6.441492 6.061974 5.641703 4.182727 4.787866 3.584565 7.252028 7.365072 4.979071 6.322263 8.557623 8.722702 9.715338 9.794450 0.000000 2.376309 2.389166 4.792237 4.180902 3.730488 2.462780 1.459500 3.769824 7.479485 7.295489 6.514047 5.043428 6.099832 4.780898 8.557199 8.761420 6.403534 7.757016 9.811217 10.135008 11.019476 11.171606 1.447303 0.000000 4.841205 4.290377 4.163741 4.808606 2.810727 2.445554 3.825500 3.774534 7.080623 6.404643 6.488987 5.116167 5.017238 4.143091 7.399167 7.227678 4.785512 6.001930 8.788931 8.484146 9.812237 9.681267 1.434573 2.465242 0.000000 2.736233 3.644971 3.633088 2.768964 4.883526 3.748804 2.445553 2.476823 8.828000 8.541638 7.896848 6.429661 7.277008 6.045679 9.739418 9.808330 7.390923 8.693768 11.041291 11.136877 12.199824 12.248839 2.489278 1.412398 2.840781 0.000000 4.134996 4.809819 2.369071 2.376238 5.054827 4.214420 3.733456 1.472877 9.248973 8.735673 8.467374 7.019057 7.380495 6.342237 9.798478 9.659504 7.218733 8.422025 11.168361 10.906494 12.225453 12.110833 2.838555 2.423443 2.433234 1.398829 0.000000 5.020043 5.081835 2.773389 3.663610 4.201510 3.716694 4.287454 2.502118 8.471202 7.773671 7.854899 6.465527 6.376203 5.533629 8.719473 8.448069 6.024601 7.154373 10.123472 9.641486 11.101980 10.888610 2.462528 2.829035 1.390798 2.463199 1.425148 0.000000 8.652074 6.406446 11.497235 11.680647 4.624534 5.343373 7.517598 10.931893 1.110999 2.166117 2.180609 2.848217 3.101628 3.367198 3.050676 4.364686 4.389141 4.884916 3.286015 5.460918 4.629646 5.575699 6.680059 7.650042 7.374023 9.003348 9.473869 8.748401 0.000000 9.520606 7.253416 12.239010 12.504350 5.271734 6.102991 8.373658 11.717943 1.104012 2.170825 2.165865 3.488917 3.403237 3.943555 2.725863 4.141255 4.602134 4.886597 2.656479 5.100504 3.983920 5.046926 7.452099 8.477699 8.077849 9.831526 10.257347 9.467528 1.771639 0.000000 7.509950 5.258747 11.278251 11.115840 4.650483 4.913667 6.502962 10.535038 2.183708 3.492868 1.105124 2.175758 3.950034 3.484614 4.711416 5.964504 5.379094 6.213080 5.067131 7.186174 6.444096 7.394700 6.262388 6.951451 7.256787 8.357923 9.070609 8.592404 2.482561 2.516556 0.000000 7.673008 5.494053 10.627533 10.718156 3.985650 4.525193 6.561383 10.014493 2.172838 2.833404 1.106822 2.173381 3.080857 2.850145 4.010998 5.047156 4.342944 5.155300 4.632991 6.292386 5.946630 6.674771 5.819417 6.714023 6.586352 8.052607 8.568847 7.925871 3.088814 2.465234 1.781293 0.000000 5.272436 3.050166 8.832197 8.616531 2.745847 2.562942 4.158547 8.048884 3.493506 3.955711 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10.072661 9.405966 8.629687 7.097150 7.520779 5.199155 7.145647 10.994964 9.607362 12.435045 11.867513 5.479996 2.531667 4.340741 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C20H16N4O4</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="O"
                                 id="a1"
                                 x3="4.840282"
                                 y3="2.905985"
                                 z3="-0.206311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.563029"
                                 y3="2.983365"
                                 z3="-0.165265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.146652"
                                 y3="-3.23012"
                                 z3="0.062528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="7.263856"
                                 y3="-1.24001"
                                 z3="-0.071041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.002411"
                                 y3="0.068881"
                                 z3="0.068646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.185502"
                                 y3="0.788241"
                                 z3="0.002149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="3.699616"
                                 y3="2.31215"
                                 z3="-0.153031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="6.177159"
                                 y3="-1.937239"
                                 z3="-0.004818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.718472"
                                 y3="2.161462"
                                 z3="-0.048152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.645759"
                                 y3="0.640789"
                                 z3="0.007241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.520484"
                                 y3="2.820769"
                                 z3="0.660495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.184699"
                                 y3="2.293347"
                                 z3="0.103334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.389514"
                                 y3="-0.005076"
                                 z3="0.119712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.130433"
                                 y3="0.771717"
                                 z3="0.109451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.851231"
                                 y3="-0.155005"
                                 z3="-0.0669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.763556"
                                 y3="-1.600395"
                                 z3="0.015734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.323961"
                                 y3="-1.444143"
                                 z3="0.196669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.473313"
                                 y3="-2.215439"
                                 z3="0.15572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-6.154618"
                                 y3="0.428128"
                                 z3="-0.231173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.955376"
                                 y3="-2.389339"
                                 z3="-0.047465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-7.303264"
                                 y3="-0.366152"
                                 z3="-0.29676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-7.207539"
                                 y3="-1.788049"
                                 z3="-0.199708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.394826"
                                 y3="0.132096"
                                 z3="-0.002512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.646076"
                                 y3="0.855597"
                                 z3="-0.077376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.457652"
                                 y3="-1.299321"
                                 z3="0.068901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.882652"
                                 y3="0.173139"
                                 z3="-0.076963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.888583"
                                 y3="-1.22384"
                                 z3="-0.005314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="3.676286"
                                 y3="-1.969581"
                                 z3="0.067176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.754931"
                                 y3="2.494966"
                                 z3="-1.107286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.651813"
                                 y3="2.51953"
                                 z3="0.420361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.563469"
                                 y3="3.918573"
                                 z3="0.541007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.574415"
                                 y3="2.605729"
                                 z3="1.744886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.350958"
                                 y3="2.718599"
                                 z3="0.696181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.044265"
                                 y3="2.654615"
                                 z3="-0.938314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.337813"
                                 y3="-1.905837"
                                 z3="0.284983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.411694"
                                 y3="-3.307885"
                                 z3="0.221342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.259937"
                                 y3="1.513629"
                                 z3="-0.318789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.868738"
                                 y3="-3.480008"
                                 z3="0.02286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-8.284661"
                                 y3="0.103131"
                                 z3="-0.425282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-8.114457"
                                 y3="-2.40018"
                                 z3="-0.248631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.253356"
                                 y3="1.825284"
                                 z3="-0.067623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.511066"
                                 y3="-1.839239"
                                 z3="0.123141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.817295"
                                 y3="0.736931"
                                 z3="-0.132028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.728942"
                                 y3="-3.06004"
                                 z3="0.120617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a41" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a28 a44" order="S"/>
                        </bondArray>
                        <formula concise="C20H16N4O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">360.23839999999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H16N4O4/c25-23(26)14-9-11-19(20(12-14)24(27)28)22-21-18-7-3-6-16-15-5-2-1-4-13(15)8-10-17(16)18/h1-2,4-5,8-12,22H,3,6-7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,21,11,20,19,9,12,18,28,17,25,26,16,27,15,10,13,14,23,24,5,6,8,7,3,4,1,2/E:(25,26)(27,28)/CRV:1.3,2.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,25.1,26.1,27.1,28.1/rA:44O1O1O1O1N2NNNCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;s9;s9;s11;s10;s5s12s13;s10;s15;s13;s16s17;s15;s16;s19;s20s21;s6;s7s23;s23;s24;s8s26;s25s27;s9;s9;s11;s11;s12;s12;s17;s18;s19;s20;s21;s22;s6;s25;s26;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3978917 0.0677488 0.0581221</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= 20100 NPrTT= 104832 LenC2= 15310 LenP2D= 47489.</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= 312 RedAO= T EigKep= 2.79D-04 NBF= 312</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312</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= 288 288 288 288 288 MxSgAt= 44 MxSgA2= 44.</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">-1289.19606258159</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1288.70291277034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.493149811254</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1284.86273175887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">3.840181011467</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1289.52315411234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-4.660422353473</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1289.79572615723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.272572044888</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1289.73812188136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.057604275869</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1289.79042934620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.052307464835</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1289.84959179027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.059162444069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1289.85208320893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002491418660</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1289.85242129423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000338085304</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1289.85282186226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000400568030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1289.85285769841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035836153</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1289.85286511721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007418801</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1289.85286640504</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001287825</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1289.85279505314</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000071351901</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1289.85282505159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029998455</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1289.85281745003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007601566</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1289.85282520062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007750594</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1289.85282585482</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000654200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1289.85282586598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1289.85282586669</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000703</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1289.85282586668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1289.85282586677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1289.85282586685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000080</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">-1289.85282587</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">24</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.283902485423e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.687685049097e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.773638716654e+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=      314926 IEndB=      314926 NGot=   939524096 MDV=   939323467</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939323467 LenY=   939225682</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=    44.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     45 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=11111111111111111111111111111111111111111111</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= 939523340 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= 640000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 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 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 0 Test12= 2.10D-14 1.00D-09 XBig12= 4.02D+03 4.29D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 132 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 1 Test12= 2.10D-14 1.00D-09 XBig12= 1.84D+03 9.91D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 2 Test12= 2.10D-14 1.00D-09 XBig12= 4.98D+00 1.57D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 3 Test12= 2.10D-14 1.00D-09 XBig12= 4.31D-03 5.28D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 4 Test12= 2.10D-14 1.00D-09 XBig12= 1.07D-06 8.06D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">27 vectors produced by pass 5 Test12= 2.10D-14 1.00D-09 XBig12= 1.11D-10 1.51D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 2.10D-14 1.00D-09 XBig12= 4.19D-14 2.84D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.14D-13</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 665 with 135 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 378.32 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">710.470 -0.441 315.695 5.474 -6.492 108.783</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1513.929 -0.450 789.281 11.663 -29.535 176.547</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">PT6828.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-15T10:06:41.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="98">-18.81349 -18.81252 -18.79924 -18.79892 -14.22407 -14.21117 -14.09285 -14.05917 -10.00952 -9.99902 -9.98505 -9.97790 -9.96031 -9.95520 -9.94611 -9.94161 -9.93852 -9.93540 -9.93464 -9.93418 -9.92436 -9.92404 -9.92398 -9.92376 -9.92356 -9.92259 -9.92076 -9.91900 -1.11858 -1.10798 -0.97497 -0.95993 -0.95267 -0.85653 -0.82517 -0.80927 -0.78007 -0.76881 -0.75218 -0.73667 -0.71819 -0.69780 -0.67649 -0.67329 -0.66502 -0.64402 -0.61051 -0.59051 -0.58069 -0.57234 -0.56046 -0.54917 -0.52324 -0.51973 -0.50357 -0.49322 -0.48240 -0.48129 -0.47559 -0.47171 -0.46881 -0.45748 -0.45302 -0.44578 -0.43913 -0.42715 -0.42491 -0.41850 -0.41343 -0.40473 -0.39913 -0.39855 -0.39521 -0.38997 -0.37421 -0.37253 -0.36128 -0.35900 -0.35395 -0.34159 -0.33001 -0.32882 -0.31324 -0.30797 -0.30327 -0.28895 -0.28287 -0.28135 -0.27801 -0.26764 -0.26588 -0.26226 -0.25693 -0.24832 -0.24418 -0.23816 -0.21958 -0.20487</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="214">-0.15200 -0.13867 -0.10114 -0.07948 -0.06570 -0.04585 -0.03122 -0.02097 0.03158 0.04265 0.04853 0.06404 0.06759 0.07335 0.07606 0.08709 0.09491 0.09869 0.10403 0.11040 0.11546 0.11751 0.12521 0.12673 0.13211 0.13594 0.13936 0.14141 0.14520 0.14960 0.15277 0.15458 0.16332 0.16957 0.17272 0.18257 0.18920 0.19330 0.19716 0.20630 0.21079 0.21824 0.22310 0.22794 0.23045 0.23430 0.23783 0.24321 0.24956 0.25472 0.25942 0.26992 0.27646 0.27824 0.28337 0.28525 0.29095 0.29615 0.29951 0.30211 0.31135 0.31291 0.31805 0.32212 0.32783 0.33136 0.34001 0.34301 0.34501 0.34724 0.35490 0.35530 0.35665 0.36058 0.36447 0.36528 0.37007 0.37403 0.37634 0.37707 0.37949 0.38892 0.39275 0.39752 0.40742 0.41124 0.41532 0.42484 0.43514 0.43751 0.44355 0.44966 0.45719 0.46006 0.46927 0.47883 0.48458 0.49090 0.49813 0.51243 0.51690 0.52308 0.52924 0.53626 0.55001 0.55218 0.55463 0.56193 0.57319 0.57624 0.58202 0.58518 0.59806 0.60818 0.61127 0.61338 0.62350 0.62562 0.64008 0.64612 0.64861 0.66547 0.67042 0.67485 0.67811 0.68200 0.68545 0.71747 0.72541 0.74056 0.76545 0.78215 0.79994 0.81024 0.81469 0.82520 0.83607 0.85550 0.86116 0.88757 0.89775 0.91552 0.91990 0.93042 0.93322 0.93628 0.94542 0.96125 0.97344 0.98580 0.98953 0.99874 1.01915 1.04300 1.06076 1.06912 1.07683 1.08166 1.10061 1.11099 1.12203 1.12786 1.14817 1.16283 1.18241 1.20361 1.21501 1.23927 1.25997 1.27366 1.27970 1.30342 1.33937 1.34252 1.37030 1.38749 1.40221 1.42732 1.44247 1.46682 1.47959 1.53516 1.56909 1.62057 1.74432 1.77915 22.21298 22.27787 22.45888 22.51598 22.52569 22.54589 22.55408 22.57544 22.59170 22.61112 22.62191 22.65409 22.65832 22.67062 22.67407 22.70135 22.73018 22.75451 22.76530 22.80195 31.32628 31.35422 31.47459 31.54982 41.44743 41.45014 41.54184 41.56695</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="44">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="44">O O O O N N N N C C 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="44">-0.189271 -0.274022 -0.213039 -0.207619 -0.068549 -0.431081 0.022627 0.015340 -0.534281 0.206305 -0.434015 -0.522083 0.119177 0.071512 0.194715 0.428559 -0.387000 -0.474906 -0.380154 -0.428909 -0.258709 -0.241774 0.300014 0.255741 -0.284387 -0.498977 0.447201 -0.368841 0.232544 0.226891 0.222838 0.223543 0.237374 0.250572 0.267294 0.241146 0.232423 0.245824 0.231323 0.233811 0.372103 0.290913 0.335581 0.292246</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="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">O O O O N N N N C C 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="28">-0.189271 -0.274022 -0.213039 -0.207619 -0.068549 -0.058977 0.022627 0.015340 -0.074847 0.206305 0.012367 -0.034138 0.119177 0.071512 0.194715 0.428559 -0.119706 -0.233760 -0.147731 -0.183085 -0.027385 -0.007963 0.300014 0.255741 0.006526 -0.163396 0.447201 -0.076596</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-4.14373309e+00 2.66751410e-01 7.15903097e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">7.10469896e+02 -4.40720508e-01 3.15695152e+02 5.47419095e+00 -6.49236155e+00 1.08782856e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-3.4258 -0.0009 -0.0005 0.0004 1.5371 5.0383 17.6278 24.0073 36.3770</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="126">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="126">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="126">17.2862 23.9963 36.3515 50.5154 61.9153 68.1751 83.1016 112.2399 136.0246 137.5563 142.9520 163.6023 187.6083 204.5536 217.3639 256.2498 274.5124 309.4838 312.3156 360.6719 367.6241 378.8975 395.0625 409.8876 427.8746 436.8345 446.1088 478.9191 496.0373 506.4058 513.6218 527.0742 541.8814 555.7453 583.1611 605.2190 615.9738 633.1696 649.1790 667.4617 683.2582 698.5835 704.7856 721.8959 723.6430 752.7732 760.1229 795.5210 827.5971 837.2392 840.7604 842.9821 854.3026 858.4601 867.0593 885.0324 891.2259 900.1199 947.8119 962.1163 964.1431 991.1390 999.0248 1008.9527 1012.3730 1034.3872 1045.5284 1058.3762 1072.8044 1095.6513 1101.5946 1116.5066 1136.0822 1153.4668 1158.9698 1165.4016 1178.6474 1192.8373 1210.3471 1211.1922 1232.3740 1237.7664 1259.6950 1270.5899 1298.4181 1307.4265 1325.9778 1334.2399 1347.6679 1362.7585 1365.0734 1374.8406 1387.9917 1408.1678 1418.8762 1433.7668 1441.1873 1449.7482 1453.4615 1466.3969 1472.6355 1480.1342 1507.0085 1513.4831 1528.6358 1569.5309 1580.6402 1605.9480 1621.6415 1627.4802 2953.6187 2958.0720 2996.1545 3015.6474 3046.5051 3062.4196 3125.6803 3132.0282 3137.1514 3153.7188 3168.1571 3177.5226 3180.5187 3189.4105 3202.6194 3206.2683</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="126">5.1432 6.4518 7.0944 7.1657 10.3745 4.0192 5.7451 3.5166 6.3442 7.6877 8.6500 5.5815 8.9364 3.3600 3.8555 4.7216 2.5080 9.0473 4.9235 10.8541 5.6176 5.7388 8.2825 2.9546 5.1404 3.1246 4.2549 5.2673 4.6641 6.6249 3.6364 3.6695 3.7012 4.2650 5.0221 4.3394 3.7500 6.9286 7.8567 8.5017 3.5406 5.5307 7.9324 4.8755 4.5214 12.3310 1.3131 2.9098 1.2312 3.0001 1.7716 4.4216 2.3212 1.5052 2.1643 2.8265 2.2955 2.7826 2.5814 1.3936 1.4038 1.3375 1.3784 1.3220 4.0356 2.2638 2.4353 2.0362 3.6588 2.2774 2.6746 2.7890 1.3367 1.2652 1.3921 5.4353 1.1233 1.7570 5.1057 1.4020 1.8223 1.9319 1.4491 1.4195 2.2212 2.4846 1.8957 2.1852 2.8412 3.6927 2.1541 1.8663 4.0510 3.5927 3.3624 3.7185 1.2193 4.8486 1.3406 1.7634 1.1543 2.8282 3.9222 3.8707 5.1709 7.6550 4.5430 6.1263 7.3787 6.6473 1.0624 1.0677 1.0673 1.0911 1.0909 1.1034 1.0867 1.0896 1.0885 1.0940 1.0999 1.0944 1.0897 1.0919 1.0956 1.0791</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="126">0.0009 0.0022 0.0055 0.0108 0.0234 0.0110 0.0234 0.0261 0.0692 0.0857 0.1041 0.0880 0.1853 0.0828 0.1073 0.1827 0.1114 0.5106 0.2830 0.8319 0.4473 0.4854 0.7616 0.2925 0.5545 0.3513 0.4989 0.7118 0.6762 1.0010 0.5652 0.6006 0.6403 0.7761 1.0063 0.9365 0.8383 1.6366 1.9508 2.2315 0.9739 1.5903 2.3215 1.4970 1.3950 4.1170 0.4470 1.0850 0.4968 1.2390 0.7378 1.8513 0.9981 0.6536 0.9586 1.3044 1.0742 1.3283 1.3663 0.7600 0.7689 0.7741 0.8106 0.7929 2.4369 1.4271 1.5684 1.3438 2.4810 1.6108 1.9123 2.0485 1.0165 0.9918 1.1017 4.3493 0.9194 1.4730 4.4068 1.2118 1.6306 1.7438 1.3548 1.3502 2.2063 2.5023 1.9638 2.2920 3.0403 4.0404 2.3650 2.0784 4.5982 4.1974 3.9883 4.5038 1.4921 6.0042 1.6686 2.2342 1.4749 3.6505 5.2482 5.2239 7.1191 11.1105 6.6874 9.3092 11.4325 10.3735 5.4607 5.5047 5.6448 5.8463 5.9651 6.0967 6.2551 6.2977 6.3116 6.4109 6.5046 6.5106 6.4944 6.5443 6.6207 6.5359</array>
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               <property>
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                        y3="-2.599987"
                        z3="0.849434"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.293306"
                        y3="-3.922263"
                        z3="1.046379"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.307561"
                        y3="-2.490844"
                        z3="2.106492"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.114176"
                        y3="-2.653922"
                        z3="1.002521"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.85781"
                        y3="-2.780757"
                        z3="-0.605976"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.251372"
                        y3="1.873579"
                        z3="0.144095"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.367404"
                        y3="3.205225"
                        z3="0.003024"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.084466"
                        y3="-1.720749"
                        z3="0.062856"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.833357"
                        y3="3.289787"
                        z3="-0.131186"/>
                  <atom elementType="H"
                        id="a39"
                        x3="8.152925"
                        y3="-0.383896"
                        z3="-0.123312"/>
                  <atom elementType="H"
                        id="a40"
                        x3="8.052762"
                        y3="2.12776"
                        z3="-0.214382"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.438949"
                        y3="-1.803339"
                        z3="0.097235"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.592084"
                        y3="1.866494"
                        z3="-0.103784"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.964153"
                        y3="-0.606207"
                        z3="-0.230792"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.771219"
                        y3="3.139097"
                        z3="-0.306742"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a41" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">360.23839999999973</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H16N4O4/c25-23(26)14-9-11-19(20(12-14)24(27)28)22-21-18-7-3-6-16-15-5-2-1-4-13(15)8-10-17(16)18/h1-2,4-5,8-12,22H,3,6-7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,21,11,20,19,9,12,18,28,17,25,26,16,27,15,10,13,14,23,24,5,6,8,7,3,4,1,2/E:(25,26)(27,28)/CRV:1.3,2.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,25.1,26.1,27.1,28.1/rA:44O1O1O1O1N2NNNCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;s9;s9;s11;s10;s5s12s13;s10;s15;s13;s16s17;s15;s16;s19;s20s21;s6;s7s23;s23;s24;s8s26;s25s27;s9;s9;s11;s11;s12;s12;s17;s18;s19;s20;s21;s22;s6;s25;s26;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
