<?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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000208689</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.79117"
                        y3="2.09376"
                        z3="-0.91699"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.14204"
                        y3="-1.52195"
                        z3="0.04512"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.49111"
                        y3="2.68015"
                        z3="-0.09086"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.98554"
                        y3="-0.24826"
                        z3="0.45849"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.4248"
                        y3="0.53285"
                        z3="-0.85551"/>
                  <atom elementType="N"
                        id="a6"
                        x3="4.35175"
                        y3="-3.09095"
                        z3="-2.61432"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-5.96991"
                        y3="-1.99336"
                        z3="2.08493"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.89154"
                        y3="0.80867"
                        z3="-0.32887"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.33165"
                        y3="1.7807"
                        z3="-0.58103"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.50771"
                        y3="0.71325"
                        z3="-0.22007"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.81283"
                        y3="-1.44327"
                        z3="0.75457"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.88922"
                        y3="0.3541"
                        z3="-0.7036"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.42686"
                        y3="2.01659"
                        z3="-0.81048"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.6668"
                        y3="-0.41393"
                        z3="0.0389"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.81968"
                        y3="1.72551"
                        z3="-0.45697"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.76524"
                        y3="2.98511"
                        z3="-1.04418"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.6136"
                        y3="3.10719"
                        z3="-1.1704"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.51615"
                        y3="-1.94911"
                        z3="-0.47806"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.2408"
                        y3="-0.16375"
                        z3="0.66698"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.89285"
                        y3="-1.78245"
                        z3="-0.66038"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.17863"
                        y3="0.68691"
                        z3="1.78174"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.7788"
                        y3="-2.61267"
                        z3="-1.48457"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.63945"
                        y3="-1.49899"
                        z3="0.86387"/>
                  <atom elementType="C"
                        id="a24"
                        x3="6.49444"
                        y3="-2.27665"
                        z3="-1.82242"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.5138"
                        y3="0.1883"
                        z3="3.04087"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.69242"
                        y3="-2.92369"
                        z3="-2.77487"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-5.90552"
                        y3="-1.15734"
                        z3="3.15277"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.93058"
                        y3="-0.22697"
                        z3="0.16008"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.15216"
                        y3="-2.24872"
                        z3="1.17143"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.53378"
                        y3="-1.1764"
                        z3="1.55964"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.39386"
                        y3="1.34071"
                        z3="-0.87571"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.24643"
                        y3="-0.33037"
                        z3="-1.50559"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.42357"
                        y3="3.82355"
                        z3="-1.29857"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.49153"
                        y3="0.62095"
                        z3="0.28943"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.88512"
                        y3="-0.30024"
                        z3="-1.06651"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.05376"
                        y3="4.03144"
                        z3="-1.53524"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.49548"
                        y3="-1.27636"
                        z3="0.09267"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.86412"
                        y3="1.72916"
                        z3="1.65346"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.69103"
                        y3="-2.76117"
                        z3="-1.3789"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.70369"
                        y3="-2.20738"
                        z3="0.03021"/>
                  <atom elementType="H"
                        id="a41"
                        x3="7.5630"
                        y3="-2.16325"
                        z3="-1.98555"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.47379"
                        y3="0.82665"
                        z3="3.92039"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.09686"
                        y3="2.95631"
                        z3="-1.30126"/>
                  <atom elementType="H"
                        id="a44"
                        x3="6.11773"
                        y3="-3.3278"
                        z3="-3.70049"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.17866"
                        y3="-1.59302"
                        z3="4.12073"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a43" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a34" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a35" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
               </bondArray>
               <formula concise="C 20 H 18 N 4 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">344.23899999999975</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/C20H18N4O3/c25-18-6-5-16(19(26)23-12-14-3-1-7-21-10-14)9-17(18)20(27)24-13-15-4-2-8-22-11-15/h1-11,23-25H,12-13H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,24,21,20,16,17,27,26,10,23,22,12,11,19,18,9,8,13,15,14,7,6,5,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,26.1,27.1/rA:45OO1O1NNN2N2C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8s9;s4;s5;s1s8;s2s4s8;s3s5s9;s9;s13s16;s11;s12;s18;s19;s6s18;s7s19;s20;s21;s6s24;s7s25;s10;s11;s11;s12;s12;s16;s4;s5;s17;s20;s21;s22;s23;s24;s25;s1;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10172.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=000208689.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">000208689</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 11 11 11 12 12 12 13 16 16 17 18 18 19 19 20 20 21 21 22 23 24 24 25 25 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">13 43 14 15 11 14 34 12 15 35 22 26 23 27 10 13 14 10 15 16 28 18 29 30 19 31 32 17 17 33 36 20 22 21 23 24 37 25 38 39 40 26 41 27 42 44 45</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="47">1.3706 0.9925 1.226 1.2232 1.4833 1.3938 1.0199 1.4831 1.3955 1.0148 1.354 1.3606 1.3582 1.3577 1.4067 1.4063 1.4937 1.3959 1.4942 1.4092 1.0988 1.5066 1.1221 1.1132 1.5067 1.1215 1.1132 1.4072 1.39 1.0959 1.0868 1.3987 1.4132 1.4036 1.4073 1.3987 1.0892 1.3951 1.0962 1.1029 1.0959 1.4032 1.0869 1.406 1.0875 1.0959 1.0961</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="75">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="75">13 11 11 14 12 12 15 22 23 10 10 13 10 10 15 8 8 9 4 4 4 18 18 29 5 5 5 19 19 31 1 1 8 2 2 4 3 3 5 9 9 17 13 13 16 11 11 20 12 12 21 18 18 24 19 19 25 6 6 18 7 7 19 20 20 26 21 21 27 6 6 24 7 7 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="75">1 4 4 4 5 5 5 6 7 8 8 8 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="75">43 14 34 34 15 35 35 26 27 13 14 14 15 16 16 9 28 28 18 29 30 29 30 30 19 31 32 31 32 32 8 17 17 4 8 8 5 9 9 17 33 33 16 36 36 20 22 22 21 23 23 24 37 37 25 38 38 18 39 39 19 40 40 26 41 41 27 42 42 24 44 44 25 45 45</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="75">112.6802 119.4756 116.2964 121.3878 120.1267 116.5816 122.0314 118.1641 118.1281 117.6064 116.2134 126.1444 122.5539 120.0854 117.3304 121.0141 117.879 121.1067 111.5643 108.9101 108.2074 109.7428 111.7061 106.5445 111.4077 108.8184 108.4906 109.6918 111.6611 106.6168 116.9933 120.7789 122.2278 120.7222 121.2544 117.8997 120.9614 122.8657 116.0836 120.2397 119.2552 120.5045 118.8149 120.7235 120.4606 121.7441 119.7878 118.4681 120.2517 121.2951 118.453 119.3097 120.6514 120.0387 119.311 119.7345 120.9538 122.6389 116.7252 120.6356 122.6875 115.7461 121.5663 118.75 120.7089 120.5411 118.7391 120.7506 120.5102 122.6689 115.8977 121.4334 122.6808 115.9766 121.3425</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="75">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="106">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="106">43 43 14 14 14 34 34 34 11 11 34 34 15 15 15 35 35 35 12 12 35 35 26 26 22 22 27 27 23 23 13 13 14 14 10 10 14 14 10 10 13 13 15 15 16 16 10 10 16 16 10 10 15 15 4 4 29 29 30 30 5 5 31 31 32 32 1 1 8 8 9 9 33 33 11 11 22 22 11 11 20 20 12 12 23 23 12 12 21 21 18 18 37 37 19 19 38 38 20 20 41 41 21 21 42 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="106">1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="106">13 13 11 11 11 11 11 11 14 14 14 14 12 12 12 12 12 12 15 15 15 15 22 22 26 26 23 23 27 27 10 10 10 10 13 13 13 13 14 14 14 14 10 10 10 10 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 22 22 22 22 21 21 21 21 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:atom4" size="106">8 17 18 29 30 18 29 30 2 8 2 8 19 31 32 19 31 32 3 9 3 9 18 39 24 44 19 40 25 45 9 28 9 28 1 17 1 17 2 4 2 4 8 28 8 28 3 5 3 5 17 33 17 33 20 22 20 22 20 22 21 23 21 23 21 23 16 36 16 36 13 36 13 36 24 37 24 37 6 39 6 39 25 38 25 38 7 40 7 40 26 41 26 41 27 42 27 42 6 44 6 44 7 45 7 45</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="106">177.3809 -2.6668 88.2047 -33.0827 -148.5218 -72.9906 165.7219 50.2828 7.6189 -176.3745 167.8319 -16.1615 -86.5777 34.4849 150.113 80.8599 -158.0775 -42.4494 -6.5625 176.777 -173.2981 10.0413 0.1836 -179.9976 -0.1597 179.7959 -0.2045 179.9139 0.0394 -179.944 0.1334 -179.7265 -177.8265 2.3137 -179.7198 0.3287 -1.9865 178.062 20.8724 -155.1118 -156.8887 27.127 -178.9005 0.9548 -0.9589 178.8964 141.1543 -42.255 -36.8408 139.7498 1.3388 -178.3855 179.3859 -0.3384 107.1785 -72.8884 -132.0192 47.9139 -14.0823 165.8507 74.1747 -105.9627 -46.3762 133.4863 -164.3425 15.5201 -179.9052 -0.2611 0.0445 179.6886 -0.878 179.4769 178.8428 -0.8022 179.7672 -0.0639 -0.1667 -179.9978 -179.9573 0.2308 -0.022 -179.8339 179.7344 -0.5504 -0.132 179.5832 -179.6124 0.2625 0.2526 -179.8726 0.1894 -179.7524 -179.9784 0.0797 -0.0205 179.9958 -179.7321 0.2842 -0.0256 -179.9788 179.9163 -0.0369 0.0711 -179.9464 -179.9451 0.0374</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="106">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">238</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">270</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">45</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 19701 NPrTT= 102096 LenC2= 15040 LenP2D= 45870.</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= 306 RedAO= T EigKep= 4.96D-04 NBF= 306</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306</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 20 out of a maximum of 238</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="129">0.00065 0.00158 0.00357 0.00575 0.00699 0.00820 0.01040 0.01214 0.01464 0.01502 0.01661 0.01672 0.01695 0.01868 0.01953 0.01972 0.02017 0.02026 0.02039 0.02059 0.02075 0.02078 0.02081 0.02088 0.02089 0.02099 0.02102 0.02106 0.02116 0.02124 0.02131 0.02193 0.02206 0.02357 0.02366 0.03066 0.04564 0.04863 0.05086 0.05256 0.06417 0.06512 0.10030 0.10109 0.13068 0.14344 0.15093 0.15795 0.15935 0.15997 0.16000 0.16002 0.16003 0.16004 0.16007 0.16010 0.16083 0.16156 0.16177 0.16360 0.21684 0.21937 0.22011 0.22078 0.22230 0.22585 0.22666 0.23092 0.23225 0.23446 0.23558 0.23742 0.23964 0.24700 0.24933 0.25016 0.25084 0.25269 0.25302 0.26847 0.31345 0.31417 0.31749 0.31933 0.32268 0.32308 0.32444 0.33009 0.33430 0.33665 0.34050 0.34110 0.34121 0.34144 0.34146 0.34155 0.34483 0.34925 0.35121 0.35224 0.35225 0.38997 0.39852 0.40991 0.41127 0.41585 0.43479 0.43610 0.43733 0.44245 0.44414 0.44675 0.44756 0.45370 0.45686 0.45815 0.45841 0.46691 0.47856 0.49108 0.49764 0.50926 0.51558 0.51975 0.52845 0.53355 0.69938 0.82154 0.93430</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.47674300D-08.</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">0.00202345 0.00000207 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000111 0.00000011 0.00000011</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="228">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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="228">2.66424 1.86731 2.41180 2.41002 2.77483 2.60797 1.94067 2.78552 2.61746 1.92809 2.57993 2.58338 2.58309 2.57957 2.67555 2.68851 2.86064 2.66791 2.84851 2.68208 2.07244 2.87689 2.09179 2.09596 2.87857 2.08862 2.09041 2.67475 2.65220 2.06813 2.07443 2.67619 2.68370 2.68096 2.67673 2.66927 2.07288 2.66536 2.07090 2.07164 2.07514 2.67089 2.06851 2.67567 2.06857 2.07103 2.07124 1.95023 2.11940 2.09846 2.06522 2.12274 2.05935 2.09977 2.04835 2.04398 2.05238 2.02021 2.21058 2.17346 2.06914 2.04055 2.13637 1.99131 2.15543 1.97024 1.85146 1.92524 1.93971 1.91038 1.86331 1.97992 1.84595 1.90550 1.92146 1.91932 1.88848 2.07090 2.10189 2.11039 2.13493 2.09950 2.04875 2.12200 2.11476 2.04642 2.10265 2.06028 2.12025 2.09544 2.09290 2.09484 2.11313 2.12092 2.04885 2.11481 2.11503 2.05324 2.08601 2.09591 2.10127 2.07942 2.09103 2.11270 2.16438 2.02142 2.09739 2.16627 2.01629 2.10063 2.07096 2.11394 2.09827 2.07376 2.11393 2.09549 2.14780 2.02250 2.11289 2.14969 2.02226 2.11123 3.10412 -0.03761 2.31071 0.18244 -1.82916 -0.84613 -2.97440 1.29717 -0.00572 3.13989 -3.13234 0.01327 -1.84639 0.26129 2.28973 1.24000 -2.93549 -0.90706 0.02493 -3.11302 -3.06021 0.08503 0.00160 -3.14109 -0.00406 3.13790 0.00089 -3.14046 0.00084 -3.14054 -0.00039 3.12845 -3.13598 -0.00714 3.13934 -0.00211 -0.00898 3.13274 0.00496 -3.14056 -3.13001 0.00766 3.13539 0.00775 0.00345 -3.12419 -3.07936 0.05860 0.05272 -3.09250 -0.00407 3.13334 -3.13674 0.00067 2.44601 -0.72179 -1.75938 1.35600 0.29445 -2.87335 1.02362 -2.13371 -1.04092 2.08493 -3.12013 0.00573 -3.13997 0.00328 0.00149 -3.13845 0.00168 -3.14157 -3.13558 0.00435 3.10864 -0.03273 -0.00779 3.13402 -3.11202 0.03071 0.00429 -3.13616 3.12719 -0.00559 0.00080 -3.13198 -3.12809 0.01324 -0.00170 3.13963 0.00563 -3.14039 -3.13619 0.00098 0.00076 -3.13697 3.13342 -0.00432 0.00048 -3.14150 -3.13673 0.00448 -0.00166 3.13971 3.13612 -0.00569</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="228">2.66425 1.86731 2.41176 2.41000 2.77479 2.60800 1.94065 2.78553 2.61750 1.92811 2.57995 2.58337 2.58306 2.57958 2.67553 2.68857 2.86061 2.66793 2.84843 2.68203 2.07244 2.87699 2.09176 2.09594 2.87864 2.08862 2.09040 2.67474 2.65223 2.06814 2.07442 2.67620 2.68368 2.68096 2.67676 2.66927 2.07289 2.66538 2.07089 2.07163 2.07514 2.67090 2.06851 2.67566 2.06858 2.07102 2.07124 1.95025 2.11941 2.09844 2.06524 2.12274 2.05936 2.09976 2.04838 2.04399 2.05234 2.02018 2.21065 2.17326 2.06920 2.04069 2.13635 1.99151 2.15525 1.97048 1.85161 1.92497 1.93949 1.91033 1.86346 1.97990 1.84609 1.90545 1.92156 1.91921 1.88843 2.07089 2.10186 2.11044 2.13491 2.09950 2.04877 2.12208 2.11485 2.04625 2.10262 2.06033 2.12023 2.09541 2.09294 2.09483 2.11298 2.12105 2.04888 2.11494 2.11489 2.05326 2.08601 2.09597 2.10121 2.07939 2.09095 2.11281 2.16433 2.02152 2.09733 2.16626 2.01630 2.10063 2.07095 2.11394 2.09829 2.07378 2.11390 2.09550 2.14779 2.02247 2.11292 2.14969 2.02224 2.11125 3.10505 -0.03642 2.30772 0.17948 -1.83225 -0.84864 -2.97688 1.29458 -0.00569 3.13935 -3.13279 0.01225 -1.84609 0.26180 2.29022 1.24028 -2.93501 -0.90659 0.02524 -3.11331 -3.05987 0.08476 0.00172 -3.14088 -0.00437 3.13814 0.00075 -3.14023 0.00085 -3.14036 -0.00050 3.12796 -3.13608 -0.00761 3.13940 -0.00231 -0.00895 3.13252 0.00571 -3.13926 -3.12924 0.00898 3.13561 0.00838 0.00377 -3.12346 -3.07706 0.06151 0.05493 -3.08969 -0.00428 3.13292 -3.13687 0.00033 2.44620 -0.72142 -1.75899 1.35657 0.29485 -2.87277 1.02266 -2.13462 -1.04210 2.08380 -3.12124 0.00466 -3.13993 0.00333 0.00179 -3.13814 0.00159 3.14151 -3.13546 0.00447 3.10880 -0.03265 -0.00781 3.13393 -3.11215 0.03049 0.00433 -3.13621 3.12716 -0.00565 0.00073 -3.13209 -3.12797 0.01298 -0.00154 3.13941 0.00547 -3.14051 -3.13626 0.00094 0.00072 -3.13700 3.13342 -0.00430 0.00081 3.14143 -3.13643 0.00419 -0.00159 3.13960 3.13618 -0.00582</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000052 0.000012 0.009885 0.002024</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">-1.761677e-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 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 11 11 11 12 12 12 13 16 16 17 18 18 19 19 20 20 21 21 22 23 24 24 25 25 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">13 43 14 15 11 14 34 12 15 35 22 26 23 27 10 13 14 10 15 16 28 18 29 30 19 31 32 17 17 33 36 20 22 21 23 24 37 25 38 39 40 26 41 27 42 44 45</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="47">1.4099 0.9881 1.2763 1.2753 1.4684 1.3801 1.027 1.474 1.3851 1.0203 1.3652 1.3671 1.3669 1.365 1.4158 1.4227 1.5138 1.4118 1.5074 1.4193 1.0967 1.5224 1.1069 1.1091 1.5233 1.1053 1.1062 1.4154 1.4035 1.0944 1.0977 1.4162 1.4202 1.4187 1.4165 1.4125 1.0969 1.4104 1.0959 1.0963 1.0981 1.4134 1.0946 1.4159 1.0946 1.0959 1.0961</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="75">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="75">13 11 11 14 12 12 15 22 23 10 10 13 10 10 15 8 8 9 4 4 4 18 18 29 5 5 5 19 19 31 1 1 8 2 2 4 3 3 5 9 9 17 13 13 16 11 11 20 12 12 21 18 18 24 19 19 25 6 6 18 7 7 19 20 20 26 21 21 27 6 6 24 7 7 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="75">1 4 4 4 5 5 5 6 7 8 8 8 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="75">43 14 34 34 15 35 35 26 27 13 14 14 15 16 16 9 28 28 18 29 30 29 30 30 19 31 32 31 32 32 8 17 17 4 8 8 5 9 9 17 33 33 16 36 36 20 22 22 21 23 23 24 37 37 25 38 38 18 39 39 19 40 40 26 41 41 27 42 42 24 44 44 25 45 45</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="75">111.7399 121.4328 120.2329 118.3287 121.6243 117.9919 120.3078 117.3616 117.1116 117.5929 115.7493 126.6567 124.5299 118.5529 116.915 122.4049 114.0936 123.4972 112.8862 106.0807 110.308 111.1372 109.457 106.7599 113.4409 105.7653 109.1773 110.0915 109.9687 108.2019 118.6541 120.4296 120.9163 122.3226 120.2923 117.3847 121.5816 121.1668 117.2513 120.4728 118.0454 121.4813 120.0597 119.9146 120.0257 121.0735 121.5199 117.3904 121.17 121.1823 117.6419 119.5195 120.0867 120.3939 119.1419 119.8072 121.049 124.0096 115.8186 120.1718 124.1183 115.5247 120.357 118.6575 121.1199 120.2221 118.8178 121.1193 120.0626 123.0598 115.8807 121.0594 123.1684 115.8668 120.9648</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="75">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="105">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="105">43 43 14 14 14 34 34 34 11 11 34 34 15 15 15 35 35 35 12 12 35 35 26 26 22 22 27 27 23 23 13 13 14 14 10 10 14 14 10 10 13 13 15 15 16 16 10 10 16 16 10 10 15 15 4 4 29 29 30 30 5 5 31 31 32 32 1 1 8 8 9 9 33 33 11 11 22 22 11 11 20 20 12 12 23 23 12 12 21 21 18 18 37 37 19 19 38 38 20 20 41 41 21 21 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="105">1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="105">13 13 11 11 11 11 11 11 14 14 14 14 12 12 12 12 12 12 15 15 15 15 22 22 26 26 23 23 27 27 10 10 10 10 13 13 13 13 14 14 14 14 10 10 10 10 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 22 22 22 22 21 21 21 21 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:atom4" size="105">8 17 18 29 30 18 29 30 2 8 2 8 19 31 32 19 31 32 3 9 3 9 18 39 24 44 19 40 25 45 9 28 9 28 1 17 1 17 2 4 2 4 8 28 8 28 3 5 3 5 17 33 17 33 20 22 20 22 20 22 21 23 21 23 21 23 16 36 16 36 13 36 13 36 24 37 24 37 6 39 6 39 25 38 25 38 7 40 7 40 26 41 26 41 27 42 27 42 6 44 6 44 7 45 7</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="105">177.8529 -2.1548 132.3941 10.4533 -104.8034 -48.4799 -170.4207 74.3226 -0.3275 179.9024 -179.4697 0.7602 -105.7906 14.971 131.192 71.047 -168.1915 -51.9704 1.4285 -178.3628 -175.3369 4.8717 0.0916 -179.9712 -0.2327 179.7882 0.0508 -179.935 0.0482 -179.9398 -0.0222 179.2472 -179.6785 -0.4091 179.8712 -0.1211 -0.5148 179.493 0.2841 -179.9409 -179.3362 0.4388 179.6444 0.4442 0.1975 -179.0027 -176.4346 3.3577 3.0206 -177.1871 -0.2331 179.5272 -179.7221 0.0381 140.1462 -41.3553 -100.8053 77.6932 16.8705 -164.631 58.6491 -122.2528 -59.6402 119.4579 -178.77 0.328 -179.9069 0.188 0.0853 -179.8198 0.0962 180.0012 -179.6557 0.2493 178.1121 -1.8752 -0.4463 179.5663 -178.3055 1.7598 0.246 -179.6886 179.1746 -0.32 0.0456 -179.449 -179.2263 0.7588 -0.0975 179.8876 0.3224 -179.9309 -179.6904 0.0563 0.0437 -179.7354 179.5318 -0.2473 0.0275 180.0056 -179.7215 0.2565 -0.0953 179.8922 179.6863</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="105">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="2.791174"
                                 y3="2.093763"
                                 z3="-0.916985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.142038"
                                 y3="-1.521948"
                                 z3="0.045122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.49111"
                                 y3="2.680151"
                                 z3="-0.090861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.985543"
                                 y3="-0.248263"
                                 z3="0.458487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.424804"
                                 y3="0.532848"
                                 z3="-0.855513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="4.351754"
                                 y3="-3.090948"
                                 z3="-2.61432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-5.969906"
                                 y3="-1.993355"
                                 z3="2.084931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.89154"
                                 y3="0.808666"
                                 z3="-0.328867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.331651"
                                 y3="1.780699"
                                 z3="-0.581025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.507706"
                                 y3="0.713249"
                                 z3="-0.220072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.812829"
                                 y3="-1.443266"
                                 z3="0.754574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.889218"
                                 y3="0.354101"
                                 z3="-0.703599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.426857"
                                 y3="2.016588"
                                 z3="-0.810475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.666797"
                                 y3="-0.41393"
                                 z3="0.0389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.819678"
                                 y3="1.72551"
                                 z3="-0.456965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.765241"
                                 y3="2.985105"
                                 z3="-1.04418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.613602"
                                 y3="3.107189"
                                 z3="-1.1704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.51615"
                                 y3="-1.949108"
                                 z3="-0.478055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.240804"
                                 y3="-0.163753"
                                 z3="0.666981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.892855"
                                 y3="-1.782454"
                                 z3="-0.66038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.178633"
                                 y3="0.686907"
                                 z3="1.78174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.778801"
                                 y3="-2.612668"
                                 z3="-1.484573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.639454"
                                 y3="-1.498992"
                                 z3="0.86387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="6.494442"
                                 y3="-2.27665"
                                 z3="-1.82242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.513797"
                                 y3="0.188304"
                                 z3="3.040874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.692418"
                                 y3="-2.923687"
                                 z3="-2.774874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.905517"
                                 y3="-1.157343"
                                 z3="3.15277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.930577"
                                 y3="-0.226971"
                                 z3="0.160083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.152155"
                                 y3="-2.248722"
                                 z3="1.171425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.533784"
                                 y3="-1.176404"
                                 z3="1.559635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.393861"
                                 y3="1.340714"
                                 z3="-0.875706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.246428"
                                 y3="-0.330373"
                                 z3="-1.505586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.423568"
                                 y3="3.823553"
                                 z3="-1.298566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.491533"
                                 y3="0.620953"
                                 z3="0.289431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.885122"
                                 y3="-0.300243"
                                 z3="-1.066506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.053756"
                                 y3="4.031435"
                                 z3="-1.535242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.495481"
                                 y3="-1.276358"
                                 z3="0.092668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.864124"
                                 y3="1.729156"
                                 z3="1.653456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.691034"
                                 y3="-2.761169"
                                 z3="-1.378904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.703689"
                                 y3="-2.20738"
                                 z3="0.030213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="7.5630"
                                 y3="-2.163246"
                                 z3="-1.985554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.473786"
                                 y3="0.826648"
                                 z3="3.920388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.096859"
                                 y3="2.956306"
                                 z3="-1.301262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="6.117735"
                                 y3="-3.327796"
                                 z3="-3.700489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.178662"
                                 y3="-1.59302"
                                 z3="4.120733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a43" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a34" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a35" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 18 N 4 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">344.23899999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H18N4O3/c25-18-6-5-16(19(26)23-12-14-3-1-7-21-10-14)9-17(18)20(27)24-13-15-4-2-8-22-11-15/h1-11,23-25H,12-13H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,24,21,20,16,17,27,26,10,23,22,12,11,19,18,9,8,13,15,14,7,6,5,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,26.1,27.1/rA:45OO1O1NNN2N2C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8s9;s4;s5;s1s8;s2s4s8;s3s5s9;s9;s13s16;s11;s12;s18;s19;s6s18;s7s19;s20;s21;s6s24;s7s25;s10;s11;s11;s12;s12;s16;s4;s5;s17;s20;s21;s22;s23;s24;s25;s1;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1035">0.000000 4.088846 0.000000 6.363444 6.256372 0.000000 2.723011 2.278520 7.129125 0.000000 6.409260 5.088160 2.280351 6.590089 0.000000 5.674292 4.453838 10.059023 4.403355 8.757862 0.000000 10.122873 7.413690 5.720154 9.267725 4.637398 11.394048 0.000000 2.367692 2.373685 4.771449 2.474242 4.357093 5.692395 7.794689 0.000000 4.148321 4.173569 2.390092 4.882155 2.452298 7.756824 6.547077 2.439469 0.000000 3.643366 2.790715 3.575765 3.686155 2.990951 6.619569 6.517237 1.406709 1.395930 0.000000 4.043323 2.764532 8.429997 1.483274 7.673379 3.788765 9.888091 3.844343 6.216386 4.926207 0.000000 7.877841 6.360518 2.782205 7.982803 1.483084 10.045635 3.801886 5.810698 3.834904 4.422718 9.004578 0.000000 1.370643 3.651630 5.014435 3.028088 5.073670 6.155957 8.898040 1.406267 2.778067 2.406201 4.484733 6.532082 0.000000 2.909719 1.226016 6.016160 1.393768 5.255546 4.627634 8.062261 1.493659 3.767147 2.462938 2.485392 6.642478 2.585813 0.000000 5.641710 5.147161 1.223189 6.199550 1.395514 8.904038 5.496829 3.824938 1.494209 2.534957 7.449773 2.494912 4.271154 4.995152 0.000000 3.668618 5.013763 2.903821 5.175042 3.622490 8.097370 7.852703 2.827275 1.409229 2.430393 6.618513 4.903607 2.407891 4.317558 2.480345 0.000000 2.415175 4.815148 4.265727 4.420230 4.799490 7.380758 8.941773 2.463460 2.427127 2.809164 5.886189 6.170772 1.407246 3.869096 3.769010 1.389980 0.000000 4.417353 3.441048 9.257223 2.472396 8.328345 2.427849 10.794824 4.556904 6.936774 5.691558 1.506622 9.685896 5.037954 3.277625 8.204732 7.249831 6.424590 0.000000 8.492232 6.555309 3.423966 8.229423 2.470040 10.552373 2.426853 6.288319 4.540913 4.894713 9.144020 1.506743 7.168993 6.940607 3.270232 5.733589 6.953352 9.984826 0.000000 4.971049 4.809975 10.406632 3.472473 9.602993 2.811589 12.178108 5.642425 8.055796 6.884009 2.538435 10.991808 5.865184 4.496823 9.394436 8.197998 7.213823 1.398690 11.328744 0.000000 8.531130 6.917063 3.213626 8.323419 3.170923 11.154632 2.811022 6.427790 4.645246 5.081880 9.297263 2.524169 7.219427 7.149073 3.413966 5.722374 6.937066 10.297770 1.403629 11.603428 0.000000 4.842319 3.237616 9.099889 3.161511 7.885551 1.354014 10.400106 4.623576 6.799617 5.570891 2.526349 9.194900 5.236035 3.408222 7.963397 7.223387 6.544765 1.413179 9.590602 2.416149 10.089183 0.000000 9.335675 6.830777 4.795011 8.724634 3.462561 10.698428 1.358154 7.028641 5.603683 5.692432 9.453079 2.540426 8.068177 7.432310 4.482539 6.892440 8.028441 10.253763 1.407320 11.636058 2.415160 9.770311 0.000000 5.799527 5.718874 11.281818 4.650727 10.354691 2.425139 13.065513 6.568286 8.902296 7.780559 3.811361 11.737134 6.718359 5.499127 10.229105 8.999707 7.999696 2.414175 12.181028 1.398740 12.571130 2.757128 12.452001 0.000000 9.395103 7.496641 4.484231 8.893711 4.434460 11.834856 2.425180 7.264182 5.757102 5.997523 9.740387 3.799824 8.145440 7.806117 4.675057 6.859923 7.987474 10.842104 2.415334 12.152978 1.395119 10.708758 2.757191 13.188079 0.000000 6.086360 5.533824 11.088017 4.993965 9.937571 1.360564 12.668584 6.554528 8.733943 7.628621 4.263978 11.269654 6.816171 5.515599 9.972137 8.922471 8.046128 2.758403 11.789781 2.411156 12.327971 2.328849 11.986723 1.403235 13.003333 0.000000 10.137309 7.710930 5.574663 9.334695 5.007696 11.925174 1.357697 7.885872 6.594965 6.634119 10.013958 4.264846 8.918792 8.221240 5.555487 7.822832 8.909262 11.064399 2.758299 12.415009 2.410258 10.835540 2.329501 13.407623 1.405963 13.144163 0.000000 4.516338 2.446613 3.882095 3.927530 2.798201 6.618361 5.676265 2.152145 2.177347 1.098795 4.932818 4.093218 3.396032 2.606912 2.785971 3.434388 3.907851 5.748027 4.340392 7.046411 4.637987 5.529438 4.928172 7.953767 5.429302 7.729833 5.879779 0.000000 4.832074 2.416057 8.367803 2.130229 7.423072 4.059587 9.171243 4.087649 6.277884 4.909595 1.122058 8.657603 5.009736 2.618275 7.355880 6.902742 6.372925 2.161258 8.662755 3.329317 8.853950 2.753083 8.828877 4.487178 9.194164 4.741497 9.335859 4.666797 0.000000 4.456942 3.730562 9.055169 2.114479 8.490795 4.595706 10.548500 4.557728 6.908705 5.670517 1.113155 9.811098 5.046347 3.333709 8.158504 7.223412 6.416392 2.179349 9.867364 2.672609 9.892032 3.449646 10.202104 4.061160 10.247457 4.814914 10.560182 5.720088 1.791500 0.000000 8.219707 7.194493 2.455715 8.632458 2.128436 10.846171 4.495911 6.331538 4.096581 4.969716 9.755588 1.121468 6.854433 7.332678 2.636253 4.914929 6.268723 10.449372 2.160262 11.712835 2.745142 10.006881 3.339217 12.462477 4.084364 12.029029 4.767672 4.842664 9.492586 10.527341 0.000000 8.415814 6.681096 3.761096 8.463431 2.118032 10.048640 4.022529 6.352695 4.542787 5.019679 9.403031 1.113233 7.108033 7.084144 3.348937 5.593418 6.802142 9.949073 2.178954 11.265280 3.441797 9.309354 2.671041 11.905310 4.583755 11.313475 4.776877 4.627279 9.021233 10.284157 1.791931 0.000000 4.571852 6.079656 2.653422 6.253573 3.876852 9.104717 8.121186 3.922956 2.167156 3.417008 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2.191351 8.593385 3.424298 9.154811 1.102930 8.718954 3.859712 9.775126 3.314129 9.849316 4.680460 2.641858 3.813426 9.079878 8.302296 7.764983 3.855242 6.103054 6.988890 4.340968 9.297238 0.000000 9.568684 6.879972 5.366388 8.917640 3.672421 10.434854 2.082917 7.261027 5.949210 5.965816 9.574585 2.786221 8.330267 7.585552 4.901274 7.245998 8.342319 10.235729 2.190011 11.624858 3.423511 9.611267 1.095867 12.338211 3.852199 11.758098 3.300557 5.169283 8.929168 10.402302 3.675004 2.467979 7.513803 9.623865 3.575512 9.329337 12.234805 4.340058 8.530162 0.000000 6.483386 6.764884 12.216452 5.531149 11.370037 3.401188 14.132843 7.489009 9.830678 8.747997 4.700048 12.768640 7.516919 6.474854 11.191917 9.836224 8.759914 3.406127 13.227672 2.165750 13.589153 3.843582 13.522768 1.086871 14.205541 2.168035 14.450438 8.971832 5.424885 4.766379 13.468101 12.948793 10.819987 5.431774 10.652637 8.997061 2.499035 13.521339 4.945866 13.419028 0.000000 9.659986 8.018897 4.843201 9.203284 5.205178 12.433471 3.401096 7.653357 6.191140 6.466701 10.070556 4.684685 8.450793 8.221491 5.197448 7.174696 8.256711 11.262768 3.408787 12.529620 2.163437 11.254015 3.844262 13.632637 1.087487 13.549009 2.170679 5.990889 9.561462 10.475535 4.824227 5.552619 7.254184 9.674870 5.730635 9.090840 12.741171 2.514993 10.373968 4.938790 14.621129 0.000000 0.992518 5.068415 6.703929 3.657645 6.971652 6.314124 10.870680 3.228210 4.638156 4.381000 4.908697 8.420576 1.978092 3.898667 6.101894 3.870754 2.491276 5.172537 9.117312 5.539329 9.118050 5.613566 10.042940 6.260911 10.032915 6.594147 10.853722 5.337511 5.762773 5.227693 8.653529 8.969640 4.602867 2.853059 6.815007 2.320543 5.604384 8.579831 5.732385 10.290098 6.828212 10.259485 0.000000 6.943141 6.484462 11.893475 6.049069 10.679818 2.086756 13.467104 7.469355 9.556209 8.505282 5.358324 11.987107 7.675869 6.502653 10.767251 9.709998 8.837752 3.853561 12.573877 3.417735 13.182587 3.300349 12.743994 2.184939 13.896096 1.095884 14.008448 8.613816 5.804706 5.899686 12.739357 11.956017 10.666878 6.197501 9.856743 9.191869 4.328872 13.222659 4.177691 12.446668 2.527048 14.481040 7.373732 0.000000 10.928354 8.379040 6.574226 9.960074 6.071744 12.589455 2.085267 8.692226 7.548644 7.504746 10.544351 5.359862 9.756536 8.922042 6.576529 8.771584 9.809327 11.647088 3.853672 12.985240 3.415994 11.472149 3.302536 14.014135 2.186608 13.792846 1.096073 6.715299 9.807778 11.022218 5.846974 5.841130 9.017704 10.634530 6.279023 10.767192 13.302612 4.341926 10.501528 4.163579 15.048095 2.528197 11.667463 14.675910 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3370986 0.0738086 0.0660727</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="90">-13.99559 -13.99494 -10.00773 -10.00698 -9.99901 -9.94643 -9.94451 -9.93512 -9.93454 -9.93412 -9.93323 -9.93179 -9.93047 -9.93017 -9.92855 -9.92792 -9.92408 -9.92373 -9.92214 -9.91746 -9.91457 -9.91278 -1.01922 -0.97928 -0.97692 -0.86871 -0.86788 -0.84994 -0.84502 -0.81031 -0.74731 -0.74358 -0.72388 -0.71465 -0.70531 -0.70251 -0.64468 -0.64292 -0.60807 -0.59206 -0.57506 -0.57338 -0.56546 -0.55335 -0.54215 -0.53393 -0.53020 -0.51044 -0.47579 -0.47173 -0.46138 -0.45764 -0.44273 -0.43978 -0.42950 -0.42299 -0.42181 -0.41777 -0.40933 -0.40471 -0.39373 -0.39081 -0.38945 -0.37032 -0.36755 -0.36292 -0.36027 -0.35895 -0.35708 -0.35421 -0.35023 -0.34560 -0.34448 -0.34039 -0.32432 -0.32352 -0.32073 -0.31456 -0.26333 -0.25828 -0.25510 -0.24386 -0.24254 -0.23093 -0.22346 -0.22170 -0.21442 -0.21313 -0.19521 -0.19453</array>
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                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">391.2900 159.2490 121.2549 99.1124 74.3112 -25.1168 -8.4533 52.5923 0.0805 -62.2555</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-15216.6353 -3487.0103 -2074.2455 673.8399 1862.4510 1464.5380 -239.3083 1646.5221 -113.1970 -3518.4216 -2729.8089 -972.2705 189.2503 712.6323 387.7042</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="2.732233"
                                 y3="2.015489"
                                 z3="-0.763336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.00131"
                                 y3="-1.802947"
                                 z3="0.068034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.709327"
                                 y3="2.38551"
                                 z3="-1.001303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.977597"
                                 y3="-0.597292"
                                 z3="-0.172195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.533058"
                                 y3="0.161361"
                                 z3="-0.355327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="5.705744"
                                 y3="-1.858836"
                                 z3="-3.258552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-6.908481"
                                 y3="-1.372154"
                                 z3="2.697601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.80707"
                                 y3="0.554891"
                                 z3="-0.453798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.476244"
                                 y3="1.487273"
                                 z3="-0.693215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.601181"
                                 y3="0.409477"
                                 z3="-0.436716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.834423"
                                 y3="-1.758705"
                                 z3="0.098179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.990946"
                                 y3="-0.056167"
                                 z3="-0.360401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.332893"
                                 y3="1.844782"
                                 z3="-0.743212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.601438"
                                 y3="-0.70102"
                                 z3="-0.165346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.98014"
                                 y3="1.385044"
                                 z3="-0.695012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.918458"
                                 y3="2.759962"
                                 z3="-0.982236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.473455"
                                 y3="2.938215"
                                 z3="-1.006221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.959804"
                                 y3="-1.912968"
                                 z3="-0.915418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.598897"
                                 y3="-0.120362"
                                 z3="1.034816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.259401"
                                 y3="-2.304014"
                                 z3="-0.510829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.47331"
                                 y3="0.963879"
                                 z3="1.94111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.743216"
                                 y3="-1.702391"
                                 z3="-2.303074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-6.325689"
                                 y3="-1.25692"
                                 z3="1.466534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="7.268935"
                                 y3="-2.475984"
                                 z3="-1.483697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-6.068105"
                                 y3="0.865655"
                                 z3="3.216231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="6.949169"
                                 y3="-2.24375"
                                 z3="-2.840693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-6.772539"
                                 y3="-0.315919"
                                 z3="3.551558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.943424"
                                 y3="-0.609799"
                                 z3="-0.220671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.166237"
                                 y3="-2.641173"
                                 z3="0.090134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.263171"
                                 y3="-1.691467"
                                 z3="1.118882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.419395"
                                 y3="0.793558"
                                 z3="-0.922522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.21762"
                                 y3="-0.98641"
                                 z3="-0.914418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.604279"
                                 y3="3.587749"
                                 z3="-1.187538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.396108"
                                 y3="0.321684"
                                 z3="-0.359204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.935563"
                                 y3="-0.605316"
                                 z3="-0.045123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.896979"
                                 y3="3.925798"
                                 z3="-1.230593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.477609"
                                 y3="-2.471662"
                                 z3="0.551014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.926124"
                                 y3="1.864531"
                                 z3="1.640524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.755873"
                                 y3="-1.393821"
                                 z3="-2.66602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.45207"
                                 y3="-2.120762"
                                 z3="0.800453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="8.281973"
                                 y3="-2.7787"
                                 z3="-1.200355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.99501"
                                 y3="1.684349"
                                 z3="3.939165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.984804"
                                 y3="2.939062"
                                 z3="-1.007543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="7.701949"
                                 y3="-2.365492"
                                 z3="-3.627831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-7.246727"
                                 y3="-0.430438"
                                 z3="4.533069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a43" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a34" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a35" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 18 N 4 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">344.23899999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H18N4O3/c25-18-6-5-16(19(26)23-12-14-3-1-7-21-10-14)9-17(18)20(27)24-13-15-4-2-8-22-11-15/h1-11,23-25H,12-13H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,24,21,20,16,17,27,26,10,23,22,12,11,19,18,9,8,13,15,14,7,6,5,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,26.1,27.1/rA:45OO1O1NNN2N2C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8s9;s4;s5;s1s8;s2s4s8;s3s5s9;s9;s13s16;s11;s12;s18;s19;s6s18;s7s19;s20;s21;s6s24;s7s25;s10;s11;s11;s12;s12;s16;s4;s5;s17;s20;s21;s22;s23;s24;s25;s1;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1035">0.000000 4.274076 0.000000 6.456566 6.393493 0.000000 2.690033 2.327451 7.368819 0.000000 6.546612 4.959660 2.322756 6.557265 0.000000 5.484365 5.762031 10.571339 4.308118 9.892693 0.000000 10.788771 8.346556 6.167375 10.323308 4.802658 13.958198 0.000000 2.436270 2.422692 4.903954 2.473463 4.359045 6.139196 8.554213 0.000000 4.242075 4.188474 2.426605 4.945055 2.470364 8.328165 7.013071 2.477938 0.000000 3.714512 2.778051 3.726129 3.727091 2.943483 7.272228 7.264998 1.415841 1.411797 0.000000 4.025117 2.833619 8.677070 1.468377 7.627063 3.844413 11.059675 3.849970 6.274221 4.966055 0.000000 8.006348 6.256350 2.831093 7.989112 1.474035 11.228003 3.841893 5.830875 3.853064 4.415052 8.999781 0.000000 1.409857 3.751532 5.077695 2.999140 5.163511 6.258238 9.492530 1.422698 2.832236 2.427897 4.466622 6.614461 0.000000 3.002617 1.276269 6.199170 1.380080 5.209879 5.268187 9.003644 1.513783 3.813056 2.481607 2.484827 6.626718 2.624339 0.000000 5.747464 5.157273 1.275327 6.300606 1.385101 9.619723 5.877400 3.884623 1.507368 2.584163 7.546561 2.496476 4.337734 5.061923 0.000000 3.732252 5.060505 2.815942 5.206397 3.739235 8.390170 8.154506 2.849391 1.419294 2.433729 6.646467 4.990232 2.441980 4.358392 2.494681 0.000000 2.452039 4.889915 4.219143 4.412045 4.918000 7.447250 9.316145 2.469149 2.450414 2.806010 5.880209 6.264429 1.415416 3.901723 3.799540 1.403485 0.000000 4.518625 4.080314 9.676679 2.492494 8.760436 2.459600 12.417833 4.852693 7.282425 6.045449 1.522386 10.137710 5.225402 3.648294 8.600475 7.509641 6.608294 0.000000 8.786520 6.879570 3.741076 8.674134 2.505904 12.216800 2.459034 6.611229 4.750458 5.236727 9.620238 1.523272 7.421111 7.322730 3.480868 5.854167 7.098886 10.885909 0.000000 5.582363 5.313537 11.027590 3.714540 10.099233 2.838081 13.585121 6.156664 8.616688 7.378083 2.559057 11.473698 6.444920 4.938175 9.950487 8.797030 7.823270 1.416178 12.156339 0.000000 8.703496 7.285906 3.713551 8.849923 3.111629 12.648140 2.844125 6.733946 4.815615 5.449685 9.871309 2.563225 7.369259 7.567106 3.652727 5.702503 6.924505 11.193117 1.418703 12.423672 0.000000 4.498608 4.431041 9.478978 2.979815 8.704252 1.365238 12.683763 4.899836 7.172676 6.042007 2.568091 10.061706 5.161968 3.929808 8.471620 7.328831 6.438005 1.420155 10.981968 2.423408 11.379784 0.000000 9.885693 7.479228 5.118873 9.469513 3.623463 12.940020 1.366913 7.605694 5.975971 6.258533 10.264114 2.561453 8.553211 8.112422 4.779639 7.167284 8.363135 11.552768 1.416464 12.782443 2.425638 11.701668 0.000000 6.424478 6.491840 12.016201 4.864679 11.176398 2.444289 14.822309 7.211283 9.633816 8.447531 3.848727 12.546792 7.379291 6.083509 10.980579 9.731393 8.701729 2.443771 13.321898 1.412518 13.635497 2.765697 13.964376 0.000000 9.726511 8.185914 5.065706 9.769666 4.436048 13.710185 2.446017 7.799597 6.062620 6.590856 10.708387 3.847379 8.450482 8.527099 5.010300 6.909008 8.057084 12.099836 2.439458 13.262925 1.410447 12.407346 2.762808 14.530399 0.000000 6.343428 6.635663 11.765073 5.060147 11.038056 1.367067 14.948808 7.159263 9.461488 8.356225 4.309743 12.389661 7.256588 6.175413 10.787181 9.507394 8.494287 2.788130 13.303469 2.430571 13.692059 2.334166 13.990993 1.413372 14.690273 0.000000 10.695535 8.647480 6.116332 10.440817 5.097625 14.299151 1.365047 8.616940 7.022845 7.383644 11.247893 4.306387 9.423997 9.169905 5.942131 8.017892 9.157901 12.655130 2.783822 13.794454 2.432986 12.992753 2.330768 15.072580 1.415906 15.259838 0.000000 4.549403 2.299770 4.151082 3.921340 2.705370 7.416215 6.684266 2.115438 2.214702 1.096689 4.924374 4.087599 3.388161 2.547096 2.890089 3.454836 3.900388 6.085147 4.846569 7.405082 5.260193 6.153700 5.677518 8.515910 6.344416 8.475100 6.949436 0.000000 4.754079 2.321642 8.586743 2.069263 7.275519 4.274909 10.483761 4.009534 6.261815 4.876215 1.106927 8.568831 4.917256 2.505606 7.389508 6.856163 6.291473 2.181353 9.169214 3.168990 9.542760 3.015894 9.690577 4.397314 10.360665 4.801902 10.778104 4.594822 0.000000 4.430354 3.428768 9.202046 2.125276 8.147850 4.612045 11.287167 4.411812 6.806538 5.522297 1.109135 9.513210 4.955702 3.116898 8.075933 7.146971 6.349170 2.161651 9.986783 2.648793 10.125512 3.455480 10.603474 4.052592 10.847719 4.816413 11.384065 5.483889 1.778631 0.000000 8.244240 6.996319 2.337701 8.544409 2.068731 11.673086 4.473587 6.248642 4.010270 4.857851 9.653446 1.105252 6.835980 7.217975 2.520234 4.912102 6.271541 10.726281 2.167635 12.089612 2.869199 10.555299 3.276190 13.114822 4.189904 12.879673 4.804095 4.743029 9.302469 10.202684 0.000000 8.499081 6.348782 3.694907 8.237955 2.113696 11.206068 4.006806 6.235757 4.490650 4.846464 9.141185 1.106195 7.138220 6.866011 3.267759 5.702867 6.913713 10.219514 2.166778 11.559454 3.467426 10.082621 2.640062 12.587970 4.606053 12.382334 4.776220 4.346479 8.604442 9.721976 1.791386 0.000000 4.632200 6.117610 2.431315 6.288011 4.019067 9.348306 8.235867 3.943501 2.161654 3.416336 7.734152 5.042995 3.444174 5.451150 2.643385 1.094408 2.184433 8.568496 5.886079 9.849277 5.625170 8.337907 7.266817 10.751302 6.835841 10.483357 8.025495 4.357863 7.949197 8.222935 4.736333 5.835560 0.000000 1.863606 3.229806 7.426902 1.026957 6.931021 4.300617 10.881071 2.601240 5.020953 3.999004 2.174704 8.395560 2.593096 2.074692 6.473024 4.994882 3.975772 2.783557 9.113112 3.887895 9.185337 3.112910 10.016918 4.908180 10.131681 5.036217 10.913385 4.440539 3.005539 2.643731 8.846077 8.730159 6.029692 0.000000 6.285568 4.116563 3.233888 5.914531 1.020304 9.304280 4.888216 3.939594 2.632217 2.575363 6.869028 2.150712 4.970919 4.539603 2.094249 4.033856 5.010162 8.050105 2.914583 9.362148 3.584362 8.078711 3.768640 10.473810 4.755313 10.402288 5.267091 1.999865 6.433893 7.372680 2.982632 2.471576 4.545242 6.406874 0.000000 2.689938 5.875017 4.862419 5.089943 5.878972 7.790945 10.218817 3.460419 3.444904 3.903747 6.535119 7.161071 2.181327 4.799839 4.666298 2.171789 1.097742 7.120187 7.981221 8.251314 7.707999 6.900744 9.289887 9.035967 8.811987 8.791174 9.984119 4.997865 7.072408 6.957366 7.057083 7.849718 2.524366 4.471532 6.051836 0.000000 5.990816 5.538077 11.391904 4.035638 10.390751 3.934987 13.601624 6.505742 8.971345 7.706220 2.774851 11.755553 6.839211 5.236926 10.289596 9.188174 8.230529 2.183184 12.312785 1.096919 12.512384 3.427201 12.893339 2.183178 13.252773 3.431907 13.755614 7.689847 3.347585 2.415556 12.424639 11.879892 10.249679 4.257573 9.614907 8.674390 0.000000 8.028186 7.145459 2.954871 8.474393 2.970664 12.284178 3.939960 6.242664 4.182145 5.013706 9.604887 2.774344 6.697603 7.242395 3.077579 4.872582 6.108478 10.887328 2.181583 12.129347 1.095873 11.034992 3.425275 13.316167 2.187401 13.340984 3.437392 5.044627 9.391027 9.867137 2.821259 3.839344 4.690637 8.697059 3.592198 6.811804 12.248866 0.000000 4.036265 3.902571 8.531345 2.731179 7.802974 2.090294 11.937226 4.169754 6.290286 5.215898 2.789285 9.143962 4.478456 3.372675 7.548565 6.475987 5.682934 2.187138 10.140494 3.426507 10.581220 1.096263 10.896543 3.861421 11.671189 3.309082 12.274674 5.355167 3.082199 3.830330 9.592182 9.151922 7.465465 2.897204 7.229534 6.207420 4.349586 10.224493 0.000000 10.193401 7.496019 5.574535 9.601334 3.881307 12.820162 2.089951 7.837562 6.325172 6.493504 10.316792 2.782987 8.872096 8.234526 5.155714 7.590804 8.764713 11.542021 2.187334 12.780240 3.431337 11.625030 1.098116 13.914363 3.860323 13.887630 3.305863 5.802662 9.658530 10.728564 3.539537 2.398209 7.748567 10.212588 3.921402 9.731113 12.936844 4.349343 10.804952 0.000000 7.346758 7.454459 13.057563 5.826839 12.204629 3.423344 15.745549 8.218537 10.662012 9.468792 4.744184 13.575274 8.359143 7.072308 12.017792 10.741149 9.679554 3.444922 14.308784 2.188965 14.597380 3.859693 14.926885 1.094607 15.450316 2.180194 15.977618 9.527426 5.277786 4.765679 14.162122 13.621052 11.758818 5.847358 11.484393 9.974434 2.533237 14.285798 4.954962 14.883821 0.000000 9.919070 8.723266 5.488551 10.129998 5.179128 14.186928 3.423174 8.175701 6.474337 7.061660 11.100700 4.745926 8.697618 8.957847 5.536662 7.151819 8.238329 12.510620 3.442257 13.633784 2.187116 12.874201 3.856723 14.921396 1.094640 15.131034 2.180794 6.934398 10.837602 11.161560 4.976027 5.594154 7.013169 10.417578 5.520628 8.902248 13.576385 2.541404 12.173058 4.953714 15.816628 0.000000 0.988138 5.251453 6.716982 3.633684 7.115022 5.957381 11.410161 3.276191 4.701855 4.425373 4.900356 8.544166 1.999032 3.984118 6.171969 3.907451 2.511350 5.239399 9.338695 6.201577 9.172545 5.129669 10.507740 6.921216 10.202668 6.777770 11.251046 5.352060 5.690064 5.253351 8.674155 9.093831 4.638197 2.727669 6.967038 2.320002 6.626064 8.411282 4.703081 10.859339 7.796793 10.328663 0.000000 7.217783 7.672969 12.636768 6.114528 11.971618 2.092344 15.951880 8.132803 10.377619 9.318027 5.404545 13.308593 8.161636 7.209404 11.695083 10.372120 9.340946 3.883468 14.272119 3.435175 14.686227 3.308895 14.965163 2.190210 15.712920 1.095941 16.286656 9.456937 5.871282 5.900066 13.764736 13.273272 11.313796 6.036978 11.361808 9.572601 4.355804 14.321903 4.176211 14.832594 2.529785 16.163766 7.566747 0.000000 11.559157 9.478946 7.146470 11.256294 6.167494 15.182759 2.090498 9.523831 8.018113 8.340714 12.009347 5.401359 10.325970 10.021893 6.988031 8.980213 10.081307 13.449287 3.879338 14.538456 3.436187 13.860355 3.306814 15.845826 2.191591 16.099190 1.096053 7.896952 11.535027 12.071646 5.882242 5.839649 8.983785 11.737545 6.290990 10.886530 14.435399 4.361066 13.183786 4.173858 16.719061 2.528209 12.113469 17.140818 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4111824 0.0602282 0.0558936</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= 287 287 287 287 287 MxSgAt= 45 MxSgA2= 45.</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 19701 NPrTT= 102096 LenC2= 14421 LenP2D= 44044.</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= 306 RedAO= T EigKep= 4.53D-04 NBF= 306</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306</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= 280 280 280 280 280 MxSgAt= 45 MxSgA2= 45.</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">-1215.65670155939</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1215.53881620253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.117885356859</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1215.88400689839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.345190695859</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.00015792504</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.116151026651</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.04662602607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.046468101030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.05251866317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005892637099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.05301304704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000494383874</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.05315864598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000145598938</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.05317588081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017234830</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.05312126762</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000054613187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.05312807529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006807671</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.05312528431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002790985</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.05312886841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003584104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.05312896282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000094407</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.05312896801</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.05312896814</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.05312896821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.05312896821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</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">-1216.05312897</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.211208739902e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.238013806376e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.609706000278e+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=      303220 IEndB=      303220 NGot=   939524096 MDV=   939331459</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939331459 LenY=   939237382</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">2.18119365e+00 2.15873684e+00 -1.53547561e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="45">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="45">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 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031807910 0.008252564 -0.003626147</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033183646 -0.058665083 0.000044762</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.034840841 0.057092498 0.019157457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002247581 -0.007599371 0.001235522</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006539759 0.003104852 0.002484316</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004307862 -0.005619991 -0.009637181</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002978887 -0.011647664 0.002178479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005186390 -0.001478345 0.001390516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007925076 0.002175287 -0.000594716</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002736752 -0.008694997 -0.000018509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008010720 -0.002387565 0.015053186</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003359446 0.006741572 -0.011801464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007694369 0.001674336 0.000836100</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.037372533 0.048885454 0.007449106</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024800101 -0.052948679 -0.022158320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008350201 0.008461874 -0.001342564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000542867 -0.002101614 0.000827712</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005673211 -0.000964805 0.006215855</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002865596 -0.002721395 -0.009657688</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004952284 0.002313450 0.003189859</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003274165 0.012845186 0.000673611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006931607 -0.001988190 -0.000468668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001266827 -0.001404722 0.002170180</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007686547 -0.000672741 -0.005245448</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000625382 0.000449681 0.008618923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000440345 -0.002392207 -0.005275852</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001699210 -0.003995525 0.004238380</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002676436 0.000966655 -0.000751772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003175990 0.010301112 -0.004918084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001541220 -0.000015595 -0.004809218</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008645688 -0.007316364 0.001264353</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002857246 0.001309607 0.004400469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000235828 -0.001258827 0.000807813</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004650975 0.005541818 -0.002710544</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006409508 -0.002030914 -0.003057836</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003599825 0.005465536 -0.002511743</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002060613 0.002144341 0.004360451</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000874992 -0.000835867 -0.000560225</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005161579 0.000346841 0.000158593</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000201532 0.000017060 -0.001657882</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005382573 0.000023439 -0.001725935</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000193178 0.002300563 0.004381821</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001529257 -0.003693342 0.001300923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000465687 -0.000072406 0.000017920</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000156712 0.000092485 0.000073491</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.058665083</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012428031</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">-1216.07264833336</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.07279182892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000143495557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.07279320643</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001377506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.07301659234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000223385913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.07301712656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000534218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.07301313644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003990115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.07302301352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009877075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.07302328983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000276316</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.07302329562</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005791</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.07302329589</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.07302329601</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">-1216.07302329607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000056</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">-1216.07302330</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.210262162563e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.111454251499e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.546720956534e+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=      303220 IEndB=      303220 NGot=   939524096 MDV=   939331459</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939331459 LenY=   939237382</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="306">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="306">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="306">-18.836856 -18.739628 -18.737801 -14.037800 -14.030315 -14.005275 -14.001304 -10.011957 -10.011924 -10.007306 -9.948399 -9.948193 -9.944659 -9.942030 -9.940879 -9.938612 -9.938434 -9.938348 -9.937237 -9.935669 -9.934480 -9.933306 -9.932109 -9.929821 -9.925964 -9.924715 -9.920566 -1.012546 -0.953319 -0.951401 -0.870569 -0.867025 -0.853149 -0.850509 -0.808307 -0.749983 -0.744541 -0.723433 -0.714987 -0.707602 -0.703431 -0.651198 -0.648323 -0.607022 -0.591282 -0.578962 -0.574993 -0.567276 -0.556846 -0.549546 -0.540292 -0.529667 -0.509405 -0.480763 -0.473572 -0.464915 -0.461356 -0.444586 -0.442968 -0.429908 -0.422554 -0.419942 -0.412262 -0.407578 -0.402874 -0.400614 -0.394322 -0.390031 -0.379969 -0.370500 -0.365520 -0.364632 -0.363824 -0.359014 -0.356224 -0.352068 -0.346608 -0.345745 -0.341603 -0.327530 -0.327434 -0.320087 -0.310042 -0.265621 -0.260972 -0.254076 -0.246963 -0.244158 -0.231109 -0.225573 -0.224608 -0.215764 -0.212426 -0.204512 -0.201818 -0.088831 -0.080719 -0.068887 -0.066098 -0.058228 -0.052497 -0.020124 -0.002488 0.027833 0.044037 0.067376 0.072911 0.073952 0.090877 0.094221 0.096111 0.100733 0.101418 0.105614 0.120214 0.123670 0.129193 0.132977 0.134059 0.136268 0.138866 0.143541 0.147742 0.150346 0.155865 0.158552 0.167780 0.169182 0.177083 0.183614 0.187159 0.192742 0.196467 0.208539 0.212998 0.213379 0.228682 0.231135 0.240248 0.244093 0.245363 0.251844 0.254325 0.260089 0.263166 0.266549 0.270085 0.276627 0.283678 0.284946 0.288340 0.296737 0.304542 0.305965 0.307978 0.314876 0.317599 0.324837 0.329695 0.333478 0.335338 0.341567 0.342868 0.345982 0.350305 0.352059 0.357785 0.359780 0.366325 0.372885 0.374252 0.378545 0.379585 0.389620 0.392287 0.395819 0.398890 0.399581 0.403159 0.407649 0.408240 0.414495 0.419838 0.426427 0.431370 0.441766 0.443504 0.455865 0.457041 0.460943 0.467882 0.473767 0.484626 0.493143 0.502674 0.507939 0.518861 0.533697 0.547223 0.550591 0.557371 0.575579 0.583290 0.594510 0.597276 0.608290 0.609548 0.612483 0.624848 0.629640 0.631509 0.636336 0.637448 0.650180 0.655215 0.663062 0.672074 0.691940 0.696877 0.702524 0.709978 0.714817 0.756674 0.767458 0.786324 0.791133 0.794601 0.807248 0.830992 0.834750 0.843867 0.847892 0.864109 0.866536 0.873195 0.893313 0.914167 0.916757 0.926851 0.938475 0.945148 0.948536 0.953190 0.964505 0.976702 0.985409 0.995270 1.002303 1.034078 1.050882 1.066250 1.080518 1.088040 1.097691 1.112507 1.124984 1.134137 1.146057 1.158773 1.171920 1.191956 1.200172 1.211380 1.244985 1.268138 1.273754 1.283869 1.308806 1.337663 1.373245 1.374922 1.430134 1.453819 1.460034 1.479779 1.519667 1.686914 1.712943 1.737013 22.254236 22.321149 22.330236 22.482150 22.488070 22.495639 22.525030 22.571451 22.577942 22.580413 22.595726 22.605282 22.617818 22.637689 22.649751 22.673969 22.704264 22.713825 22.719025 22.773526 31.497323 31.500410 31.513068 31.518021 41.476395 41.558653 41.569768</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="306">29.116896 29.117647 29.117845 22.045251 22.044723 22.046634 22.046704 15.956327 15.957291 15.956116 15.957288 15.957448 15.952837 15.955907 15.954429 15.954692 15.955967 15.954045 15.953036 15.955097 15.952860 15.954255 15.954990 15.954964 15.955266 15.954721 15.955045 2.580083 2.422857 2.429290 1.825771 1.833570 2.104249 2.109623 1.577201 1.701460 1.706332 1.678170 1.671190 1.672295 1.702800 1.643816 1.689763 1.714507 1.618514 1.544721 1.525336 1.683191 1.631790 1.596084 1.601020 1.443371 1.569811 1.160772 1.117573 1.351518 1.404985 1.452377 1.454784 1.440892 1.428812 1.391257 1.377699 1.252701 1.623290 1.484534 1.290954 1.336905 1.397977 1.583146 1.377025 1.756250 1.486316 1.401198 1.319673 1.520161 1.431313 1.845514 1.642797 1.438621 1.492925 1.921852 1.561165 1.306597 1.326854 1.250829 1.319252 1.291067 1.722370 1.892994 2.001004 2.288204 2.306395 1.877471 1.887963 1.748033 1.681055 1.601280 1.596914 1.466050 1.488529 1.933346 1.529434 2.131676 1.484765 1.821581 1.807244 1.675004 1.196387 1.286164 1.230453 1.601671 1.453808 1.951128 1.388553 1.369452 1.610917 1.377430 1.413457 1.354319 1.293156 1.419297 1.533889 1.442580 1.533198 1.662649 1.443528 1.254552 1.492287 1.216358 1.390605 1.603720 1.654487 1.356598 1.476776 1.218388 1.536071 1.393624 1.718414 1.400796 1.420671 1.332067 1.419876 1.432734 1.350212 1.130589 1.487554 1.402389 1.579073 1.453499 1.402054 1.571531 1.918439 1.574504 2.045056 2.002900 1.858907 1.615446 1.509247 1.674519 1.824921 1.684276 2.050778 1.522077 2.222568 1.704712 1.712295 1.951014 1.714549 1.605374 1.734504 1.803661 1.851415 2.050015 1.885029 2.141776 1.819234 1.996323 2.282742 2.113560 1.826914 2.467601 2.305741 2.092160 2.387466 1.810572 2.403223 2.001597 2.261372 1.963110 2.048395 1.941974 2.325372 1.734236 2.767397 2.001114 2.071234 1.980543 2.473870 2.630504 2.657465 2.384451 2.968625 2.535339 3.044646 2.751896 2.371647 2.162383 2.299372 2.362096 2.194394 2.572603 2.211507 2.173204 2.352514 2.237985 2.238943 2.488733 2.505306 2.414268 2.346998 2.357602 2.261269 2.512541 2.725527 2.641602 2.486014 2.427020 2.496368 2.770223 2.649976 2.759087 2.722601 2.786576 2.666462 2.720783 2.750579 2.722271 2.602522 2.821166 2.841937 2.916514 2.821235 2.952602 2.844864 2.962381 2.911006 2.893670 3.013953 2.909925 2.874580 2.779389 2.762406 2.747000 2.884135 2.813921 2.834910 2.732178 2.789927 2.858005 2.780305 2.761413 2.822896 3.097107 2.887150 2.850588 2.924052 2.989437 2.899594 2.928232 3.006518 2.979775 3.671229 3.591872 3.564447 3.611658 5.006036 5.130109 5.132788 57.411677 57.408123 57.407602 57.409602 57.412574 57.409608 57.403656 57.401261 57.400765 57.399928 57.401601 57.403796 57.403114 57.387330 57.389420 57.393191 57.395738 57.384975 57.385671 57.385608 80.072971 80.072777 80.069943 80.070339 105.845745 105.844444 105.843158</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.210262162563D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT12399.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Nov  9 19:47:25 2017</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="45">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="45">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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="45">-0.466765 -0.260923 -0.251486 -0.366993 -0.369581 0.008045 0.005579 0.121929 0.344686 -0.505609 -0.568357 -0.563359 0.238202 0.162929 0.130908 -0.364073 -0.403655 0.493695 0.474910 -0.358331 -0.295071 -0.463747 -0.495297 -0.178980 -0.204332 -0.350610 -0.334374 0.281178 0.257286 0.224292 0.255681 0.226618 0.269896 0.343308 0.319112 0.232308 0.244829 0.295601 0.292344 0.248177 0.232921 0.236082 0.376187 0.242315 0.242522</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="90">-14.00527 -14.00130 -10.01196 -10.01192 -10.00731 -9.94840 -9.94819 -9.94466 -9.94203 -9.94088 -9.93861 -9.93843 -9.93835 -9.93724 -9.93567 -9.93448 -9.93331 -9.93211 -9.92982 -9.92596 -9.92471 -9.92057 -1.01255 -0.95332 -0.95140 -0.87057 -0.86703 -0.85315 -0.85051 -0.80831 -0.74998 -0.74454 -0.72343 -0.71499 -0.70760 -0.70343 -0.65120 -0.64832 -0.60702 -0.59128 -0.57896 -0.57499 -0.56728 -0.55685 -0.54955 -0.54029 -0.52967 -0.50940 -0.48076 -0.47357 -0.46491 -0.46136 -0.44459 -0.44297 -0.42991 -0.42255 -0.41994 -0.41226 -0.40758 -0.40287 -0.40061 -0.39432 -0.39003 -0.37997 -0.37050 -0.36552 -0.36463 -0.36382 -0.35901 -0.35622 -0.35207 -0.34661 -0.34574 -0.34160 -0.32753 -0.32743 -0.32009 -0.31004 -0.26562 -0.26097 -0.25408 -0.24696 -0.24416 -0.23111 -0.22557 -0.22461 -0.21576 -0.21243 -0.20451 -0.20182</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="211">-0.08883 -0.08072 -0.06889 -0.06610 -0.05823 -0.05250 -0.02012 -0.00249 0.02783 0.04404 0.06738 0.07291 0.07395 0.09088 0.09422 0.09611 0.10073 0.10142 0.10561 0.12021 0.12367 0.12919 0.13298 0.13406 0.13627 0.13887 0.14354 0.14774 0.15035 0.15587 0.15855 0.16778 0.16918 0.17708 0.18361 0.18716 0.19274 0.19647 0.20854 0.21300 0.21338 0.22868 0.23113 0.24025 0.24409 0.24536 0.25184 0.25433 0.26009 0.26317 0.26655 0.27008 0.27663 0.28368 0.28495 0.28834 0.29674 0.30454 0.30596 0.30798 0.31488 0.31760 0.32484 0.32970 0.33348 0.33534 0.34157 0.34287 0.34598 0.35030 0.35206 0.35778 0.35978 0.36633 0.37289 0.37425 0.37855 0.37959 0.38962 0.39229 0.39582 0.39889 0.39958 0.40316 0.40765 0.40824 0.41449 0.41984 0.42643 0.43137 0.44177 0.44350 0.45587 0.45704 0.46094 0.46788 0.47377 0.48463 0.49314 0.50267 0.50794 0.51886 0.53370 0.54722 0.55059 0.55737 0.57558 0.58329 0.59451 0.59728 0.60829 0.60955 0.61248 0.62485 0.62964 0.63151 0.63634 0.63745 0.65018 0.65522 0.66306 0.67207 0.69194 0.69688 0.70252 0.70998 0.71482 0.75667 0.76746 0.78632 0.79113 0.79460 0.80725 0.83099 0.83475 0.84387 0.84789 0.86411 0.86654 0.87319 0.89331 0.91417 0.91676 0.92685 0.93848 0.94515 0.94854 0.95319 0.96451 0.97670 0.98541 0.99527 1.00230 1.03408 1.05088 1.06625 1.08052 1.08804 1.09769 1.11251 1.12498 1.13414 1.14606 1.15877 1.17192 1.19196 1.20017 1.21138 1.24499 1.26814 1.27375 1.28387 1.30881 1.33766 1.37324 1.37492 1.43013 1.45382 1.46003 1.47978 1.51967 1.68691 1.71294 1.73701 22.25424 22.32115 22.33024 22.48215 22.48807 22.49564 22.52503 22.57145 22.57794 22.58041 22.59573 22.60528 22.61782 22.63769 22.64975 22.67397 22.70426 22.71382 22.71902 22.77353 31.49732 31.50041 31.51307 31.51802 41.47639 41.55865 41.56977</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="306">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="306">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="306">-18.83686 -18.73963 -18.73780 -14.03780 -14.03031 -14.00527 -14.00130 -10.01196 -10.01192 -10.00731 -9.94840 -9.94819 -9.94466 -9.94203 -9.94088 -9.93861 -9.93843 -9.93835 -9.93724 -9.93567 -9.93448 -9.93331 -9.93211 -9.92982 -9.92596 -9.92471 -9.92057 -1.01255 -0.95332 -0.95140 -0.87057 -0.86703 -0.85315 -0.85051 -0.80831 -0.74998 -0.74454 -0.72343 -0.71499 -0.70760 -0.70343 -0.65120 -0.64832 -0.60702 -0.59128 -0.57896 -0.57499 -0.56728 -0.55685 -0.54955 -0.54029 -0.52967 -0.50940 -0.48076 -0.47357 -0.46491 -0.46136 -0.44459 -0.44297 -0.42991 -0.42255 -0.41994 -0.41226 -0.40758 -0.40287 -0.40061 -0.39432 -0.39003 -0.37997 -0.37050 -0.36552 -0.36463 -0.36382 -0.35901 -0.35622 -0.35207 -0.34661 -0.34574 -0.34160 -0.32753 -0.32743 -0.32009 -0.31004 -0.26562 -0.26097 -0.25408 -0.24696 -0.24416 -0.23111 -0.22557 -0.22461 -0.21576 -0.21243 -0.20451 -0.20182 -0.08883 -0.08072 -0.06889 -0.06610 -0.05823 -0.05250 -0.02012 -0.00249 0.02783 0.04404 0.06738 0.07291 0.07395 0.09088 0.09422 0.09611 0.10073 0.10142 0.10561 0.12021 0.12367 0.12919 0.13298 0.13406 0.13627 0.13887 0.14354 0.14774 0.15035 0.15587 0.15855 0.16778 0.16918 0.17708 0.18361 0.18716 0.19274 0.19647 0.20854 0.21300 0.21338 0.22868 0.23113 0.24025 0.24409 0.24536 0.25184 0.25433 0.26009 0.26317 0.26655 0.27008 0.27663 0.28368 0.28495 0.28834 0.29674 0.30454 0.30596 0.30798 0.31488 0.31760 0.32484 0.32970 0.33348 0.33534 0.34157 0.34287 0.34598 0.35030 0.35206 0.35778 0.35978 0.36633 0.37289 0.37425 0.37855 0.37959 0.38962 0.39229 0.39582 0.39889 0.39958 0.40316 0.40765 0.40824 0.41449 0.41984 0.42643 0.43137 0.44177 0.44350 0.45587 0.45704 0.46094 0.46788 0.47377 0.48463 0.49314 0.50267 0.50794 0.51886 0.53370 0.54722 0.55059 0.55737 0.57558 0.58329 0.59451 0.59728 0.60829 0.60955 0.61248 0.62485 0.62964 0.63151 0.63634 0.63745 0.65018 0.65522 0.66306 0.67207 0.69194 0.69688 0.70252 0.70998 0.71482 0.75667 0.76746 0.78632 0.79113 0.79460 0.80725 0.83099 0.83475 0.84387 0.84789 0.86411 0.86654 0.87319 0.89331 0.91417 0.91676 0.92685 0.93848 0.94515 0.94854 0.95319 0.96451 0.97670 0.98541 0.99527 1.00230 1.03408 1.05088 1.06625 1.08052 1.08804 1.09769 1.11251 1.12498 1.13414 1.14606 1.15877 1.17192 1.19196 1.20017 1.21138 1.24499 1.26814 1.27375 1.28387 1.30881 1.33766 1.37324 1.37492 1.43013 1.45382 1.46003 1.47978 1.51967 1.68691 1.71294 1.73701 22.25424 22.32115 22.33024 22.48215 22.48807 22.49564 22.52503 22.57145 22.57794 22.58041 22.59573 22.60528 22.61782 22.63769 22.64975 22.67397 22.70426 22.71382 22.71902 22.77353 31.49732 31.50041 31.51307 31.51802 41.47639 41.55865 41.56977</array>
                        <matrix cols="306"
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                           <scalar dataType="xsd:string" dictRef="x:label">24  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">25  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">26  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">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  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <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>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="306">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="306">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="306">1.13225 0.85954 0.93934 0.90307 1.05086 1.11641 1.30272 0.31384 0.35346 0.52348 1.13251 0.85922 0.96973 0.86425 1.24032 1.08407 1.05521 0.42032 0.27796 0.39585 1.13251 0.85920 0.96989 0.86554 1.22071 1.10790 1.04993 0.37833 0.31618 0.39082 1.15916 0.83111 0.82396 0.72797 0.96088 1.00157 1.15050 0.09159 0.18660 0.47171 1.15916 0.83112 0.82251 0.72088 0.95720 0.99588 1.15650 0.14067 0.13890 0.46269 1.15981 0.83029 0.89408 0.74747 0.92891 0.82457 1.15406 -0.07353 0.26564 0.27054 1.15981 0.83030 0.89449 0.74280 0.90579 1.07515 0.92786 0.27321 0.22954 -0.03733 1.17429 0.81383 0.74599 0.49432 0.92102 0.88131 0.82016 -0.06398 -0.09798 0.22559 1.17432 0.81386 0.74872 0.47873 0.89439 0.91701 0.80653 -0.07609 -0.28665 0.21199 1.17437 0.81384 0.74866 0.62271 0.91710 0.95194 0.74262 0.12842 0.12241 0.21546 1.17424 0.81421 0.72633 0.70241 0.89142 0.85691 0.91665 0.10754 0.13331 0.16349 1.17425 0.81421 0.72589 0.72117 0.76419 0.98520 0.91188 0.06536 0.24790 0.11864 1.17447 0.81382 0.77217 0.35609 0.74833 0.95677 0.81422 0.00277 -0.06623 0.18145 1.17451 0.81397 0.78658 0.23767 0.86104 0.88127 0.75352 0.07324 0.07801 0.16437 1.17452 0.81396 0.78859 0.24012 0.91200 0.83445 0.74657 0.07882 0.08113 0.16761 1.17441 0.81397 0.75732 0.56808 0.93129 0.93746 0.73170 0.07524 0.15691 0.20343 1.17431 0.81411 0.74425 0.54519 0.92228 0.90741 0.81184 0.09566 0.11107 0.26537 1.17441 0.81403 0.75786 0.38890 0.90037 0.77505 0.90888 -0.16451 0.19805 -0.20532 1.17441 0.81402 0.75888 0.37777 0.80899 0.89432 0.88085 0.11047 -0.16502 -0.13376 1.17441 0.81408 0.75669 0.53341 0.90788 0.75735 0.94113 0.04484 0.22707 0.19072 1.17442 0.81404 0.75826 0.54360 0.79540 0.91018 0.89857 0.20185 0.18618 0.01426 1.17441 0.81404 0.76029 0.56237 0.92227 0.76952 0.89377 0.19665 0.22122 0.15308 1.17441 0.81408 0.76167 0.54500 0.79639 0.91970 0.86962 0.21193 0.20886 0.19729 1.17441 0.81416 0.75769 0.50394 0.92934 0.76735 0.91418 0.14808 0.23783 -0.06864 1.17440 0.81413 0.75671 0.51220 0.79922 0.90482 0.90738 0.14809 0.09743 0.07793 1.17444 0.81421 0.76887 0.50127 0.88103 0.75941 0.93777 0.11854 0.21656 0.16839 1.17444 0.81420 0.76930 0.50008 0.80630 0.85875 0.91190 0.20755 0.14553 0.14229 0.50864 0.23435 0.50091 0.22555 0.51233 0.25993 0.50239 0.23015 0.51267 0.26019 0.50719 0.20763 0.47680 0.14953 0.49572 0.18917 0.51185 0.26308 0.51491 0.24177 0.51272 0.21794 0.51531 0.22136 0.51669 0.23720 0.51354 0.25436 0.51357 0.25485 0.47539 0.14158 0.51603 0.24021 0.51615 0.24067</matrix>
                     </module>
                  </module>
               </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="45">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="45">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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="45">-0.494963 -0.299433 -0.291007 -0.405056 -0.385504 -0.001841 -0.001618 0.085452 0.317190 -0.437540 -0.486505 -0.528697 0.246140 0.175814 0.162231 -0.349814 -0.391493 0.452284 0.479068 -0.347569 -0.296758 -0.467616 -0.498953 -0.178348 -0.192305 -0.340481 -0.330340 0.257013 0.273542 0.227742 0.267458 0.227136 0.285181 0.373663 0.315105 0.225063 0.243324 0.269343 0.263333 0.246115 0.232096 0.231575 0.383032 0.243765 0.243178</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.23356630e+00 1.41284022e+00 6.64659930e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">5.6772 3.5911 1.6894</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.9268</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-153.0376 -152.4436 -166.4460</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.7177 12.0885 2.5368</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.2715 4.8655 -9.1369 1.7177 12.0885 2.5368</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">473.5963 115.9600 163.4980 114.4004 8.2649 34.7612 -28.5740 57.8399 15.6435 -98.1383</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-19402.4936 -2675.5410 -2758.1841 425.4304 3020.0769 1658.6336 -179.8527 2638.0060 -112.8444 -3729.6541 -3829.2939 -962.6912 333.6742 893.9555 411.6793</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1216.0730233</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.021E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.894E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.1757229,3.6173561,-6.793079,1.277104,8.9874923,1.8860793</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C20H18N4O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">2.2335663 1.4128402 0.6646599</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.73223289"
                        y3="2.0154889"
                        z3="-0.76333648">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000008695 0.000011977 -0.000020827</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000026198 0.000026912 0.000002204</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000007882 -0.000002730 0.000010275</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000001767 0.000016921 0.000025364</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000048538 -0.000003012 0.000041288</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000054337 0.000007286 0.000005440</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000003708 0.000005300 -0.000013022</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000009274 -0.000037013 0.000022978</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000013396 0.000021854 0.000011296</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000023480 -0.000027035 0.000008539</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000017692 0.000002417 0.000003404</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000020523 0.000014008 -0.000020786</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000023538 0.000032515 0.000002878</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000042203 -0.000026362 -0.000045732</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000009158 0.000026212 -0.000051526</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000019719 -0.000014242 0.000016768</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000041214 0.000012680 -0.000006947</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000041055 -0.000019183 -0.000063824</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000005843 0.000027356 0.000012851</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000008971 -0.000016080 0.000007151</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000001560 0.000014513 0.000005978</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000010726 0.000021920 0.000009389</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000007459 -0.000032524 0.000015900</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000002009 0.000014027 0.000034982</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000006739 -0.000013908 0.000008603</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000037358 -0.000032094 -0.000042372</array>
                     </property>
                     <property dictRef="cc:force">
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                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">344.23899999999975</scalar>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H18N4O3/c25-18-6-5-16(19(26)23-12-14-3-1-7-21-10-14)9-17(18)20(27)24-13-15-4-2-8-22-11-15/h1-11,23-25H,12-13H2">
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      </module>
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                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000208689</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
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         <module dictRef="cc:initialization" id="initialization">
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                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">129</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H18N4O3)]</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>
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            </parameterList>
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                      id="zmat"
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                        y3="-0.43044"
                        z3="4.53307"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a43" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a34" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a35" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
               </bondArray>
               <formula concise="C 20 H 18 N 4 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">344.23899999999975</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/C20H18N4O3/c25-18-6-5-16(19(26)23-12-14-3-1-7-21-10-14)9-17(18)20(27)24-13-15-4-2-8-22-11-15/h1-11,23-25H,12-13H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,24,21,20,16,17,27,26,10,23,22,12,11,19,18,9,8,13,15,14,7,6,5,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,26.1,27.1/rA:45OO1O1NNN2N2C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8s9;s4;s5;s1s8;s2s4s8;s3s5s9;s9;s13s16;s11;s12;s18;s19;s6s18;s7s19;s20;s21;s6s24;s7s25;s10;s11;s11;s12;s12;s16;s4;s5;s17;s20;s21;s22;s23;s24;s25;s1;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11298.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=000208689-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">000208689</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000116 0.000037 0.082956 0.025794</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.670353e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2138.3980594558</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">306</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">720</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">306</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">95</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">95</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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="2.732233"
                                 y3="2.015489"
                                 z3="-0.763336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.00131"
                                 y3="-1.802947"
                                 z3="0.068034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.709327"
                                 y3="2.38551"
                                 z3="-1.001303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.977597"
                                 y3="-0.597292"
                                 z3="-0.172195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.533058"
                                 y3="0.161361"
                                 z3="-0.355327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="5.705744"
                                 y3="-1.858836"
                                 z3="-3.258552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-6.908481"
                                 y3="-1.372154"
                                 z3="2.697601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.80707"
                                 y3="0.554891"
                                 z3="-0.453798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.476244"
                                 y3="1.487273"
                                 z3="-0.693215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.601181"
                                 y3="0.409477"
                                 z3="-0.436716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.834423"
                                 y3="-1.758705"
                                 z3="0.098179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.990946"
                                 y3="-0.056167"
                                 z3="-0.360401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.332893"
                                 y3="1.844782"
                                 z3="-0.743212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.601438"
                                 y3="-0.70102"
                                 z3="-0.165346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.98014"
                                 y3="1.385044"
                                 z3="-0.695012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.918458"
                                 y3="2.759962"
                                 z3="-0.982236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.473455"
                                 y3="2.938215"
                                 z3="-1.006221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.959804"
                                 y3="-1.912968"
                                 z3="-0.915418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.598897"
                                 y3="-0.120362"
                                 z3="1.034816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.259401"
                                 y3="-2.304014"
                                 z3="-0.510829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.47331"
                                 y3="0.963879"
                                 z3="1.94111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.743216"
                                 y3="-1.702391"
                                 z3="-2.303074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-6.325689"
                                 y3="-1.25692"
                                 z3="1.466534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="7.268935"
                                 y3="-2.475984"
                                 z3="-1.483697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-6.068105"
                                 y3="0.865655"
                                 z3="3.216231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="6.949169"
                                 y3="-2.24375"
                                 z3="-2.840693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-6.772539"
                                 y3="-0.315919"
                                 z3="3.551558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.943424"
                                 y3="-0.609799"
                                 z3="-0.220671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.166237"
                                 y3="-2.641173"
                                 z3="0.090134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.263171"
                                 y3="-1.691467"
                                 z3="1.118882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.419395"
                                 y3="0.793558"
                                 z3="-0.922522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.21762"
                                 y3="-0.98641"
                                 z3="-0.914418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.604279"
                                 y3="3.587749"
                                 z3="-1.187538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.396108"
                                 y3="0.321684"
                                 z3="-0.359204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.935563"
                                 y3="-0.605316"
                                 z3="-0.045123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.896979"
                                 y3="3.925798"
                                 z3="-1.230593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.477609"
                                 y3="-2.471662"
                                 z3="0.551014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.926124"
                                 y3="1.864531"
                                 z3="1.640524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.755873"
                                 y3="-1.393821"
                                 z3="-2.66602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.45207"
                                 y3="-2.120762"
                                 z3="0.800453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="8.281973"
                                 y3="-2.7787"
                                 z3="-1.200355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.99501"
                                 y3="1.684349"
                                 z3="3.939165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.984804"
                                 y3="2.939062"
                                 z3="-1.007543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="7.701949"
                                 y3="-2.365492"
                                 z3="-3.627831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-7.246727"
                                 y3="-0.430438"
                                 z3="4.533069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a43" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a34" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a35" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 18 N 4 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">344.23899999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H18N4O3/c25-18-6-5-16(19(26)23-12-14-3-1-7-21-10-14)9-17(18)20(27)24-13-15-4-2-8-22-11-15/h1-11,23-25H,12-13H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,24,21,20,16,17,27,26,10,23,22,12,11,19,18,9,8,13,15,14,7,6,5,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,26.1,27.1/rA:45OO1O1NNN2N2C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8s9;s4;s5;s1s8;s2s4s8;s3s5s9;s9;s13s16;s11;s12;s18;s19;s6s18;s7s19;s20;s21;s6s24;s7s25;s10;s11;s11;s12;s12;s16;s4;s5;s17;s20;s21;s22;s23;s24;s25;s1;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1035">0.000000 4.274076 0.000000 6.456566 6.393493 0.000000 2.690033 2.327450 7.368818 0.000000 6.546612 4.959661 2.322756 6.557265 0.000000 5.484365 5.762031 10.571339 4.308118 9.892693 0.000000 10.788771 8.346556 6.167375 10.323308 4.802657 13.958198 0.000000 2.436270 2.422692 4.903954 2.473462 4.359045 6.139196 8.554212 0.000000 4.242076 4.188475 2.426604 4.945055 2.470363 8.328166 7.013070 2.477939 0.000000 3.714513 2.778051 3.726129 3.727091 2.943482 7.272228 7.264997 1.415842 1.411797 0.000000 4.025118 2.833619 8.677070 1.468378 7.627063 3.844413 11.059675 3.849970 6.274222 4.966056 0.000000 8.006348 6.256351 2.831093 7.989112 1.474036 11.228004 3.841893 5.830875 3.853064 4.415052 8.999782 0.000000 1.409858 3.751532 5.077694 2.999139 5.163510 6.258238 9.492530 1.422698 2.832236 2.427897 4.466622 6.614461 0.000000 3.002617 1.276269 6.199171 1.380080 5.209879 5.268186 9.003644 1.513783 3.813056 2.481607 2.484827 6.626719 2.624339 0.000000 5.747463 5.157273 1.275327 6.300605 1.385101 9.619723 5.877400 3.884623 1.507368 2.584162 7.546561 2.496476 4.337734 5.061923 0.000000 3.732252 5.060505 2.815942 5.206397 3.739235 8.390171 8.154505 2.849391 1.419294 2.433729 6.646467 4.990232 2.441980 4.358392 2.494680 0.000000 2.452039 4.889915 4.219144 4.412044 4.918000 7.447251 9.316145 2.469150 2.450415 2.806010 5.880209 6.264430 1.415416 3.901724 3.799541 1.403485 0.000000 4.518625 4.080313 9.676679 2.492494 8.760437 2.459600 12.417833 4.852692 7.282426 6.045450 1.522386 10.137711 5.225402 3.648294 8.600475 7.509641 6.608294 0.000000 8.786520 6.879571 3.741076 8.674133 2.505904 12.216800 2.459034 6.611229 4.750458 5.236726 9.620238 1.523271 7.421111 7.322730 3.480868 5.854167 7.098886 10.885909 0.000000 5.582363 5.313537 11.027590 3.714540 10.099233 2.838081 13.585121 6.156663 8.616689 7.378083 2.559057 11.473698 6.444920 4.938175 9.950487 8.797030 7.823270 1.416179 12.156339 0.000000 8.703496 7.285907 3.713552 8.849923 3.111629 12.648140 2.844125 6.733946 4.815615 5.449684 9.871310 2.563225 7.369259 7.567107 3.652727 5.702503 6.924506 11.193117 1.418703 12.423672 0.000000 4.498608 4.431041 9.478978 2.979815 8.704252 1.365237 12.683763 4.899836 7.172676 6.042008 2.568091 10.061707 5.161968 3.929808 8.471620 7.328831 6.438005 1.420156 10.981968 2.423409 11.379785 0.000000 9.885693 7.479229 5.118873 9.469513 3.623463 12.940020 1.366913 7.605694 5.975971 6.258533 10.264115 2.561452 8.553211 8.112423 4.779639 7.167284 8.363135 11.552768 1.416464 12.782443 2.425638 11.701669 0.000000 6.424478 6.491839 12.016200 4.864679 11.176397 2.444289 14.822308 7.211282 9.633817 8.447531 3.848726 12.546792 7.379291 6.083508 10.980578 9.731392 8.701729 2.443770 13.321898 1.412517 13.635497 2.765697 13.964375 0.000000 9.726511 8.185915 5.065707 9.769666 4.436048 13.710185 2.446017 7.799597 6.062620 6.590856 10.708388 3.847379 8.450482 8.527099 5.010301 6.909008 8.057085 12.099837 2.439458 13.262925 1.410448 12.407347 2.762809 14.530400 0.000000 6.343428 6.635663 11.765073 5.060147 11.038056 1.367066 14.948807 7.159262 9.461489 8.356225 4.309742 12.389662 7.256588 6.175413 10.787181 9.507395 8.494288 2.788131 13.303470 2.430572 13.692060 2.334166 13.990993 1.413372 14.690274 0.000000 10.695535 8.647481 6.116333 10.440817 5.097625 14.299152 1.365048 8.616940 7.022844 7.383643 11.247893 4.306387 9.423996 9.169906 5.942131 8.017892 9.157902 12.655130 2.783823 13.794454 2.432986 12.992753 2.330769 15.072580 1.415906 15.259839 0.000000 4.549404 2.299770 4.151082 3.921341 2.705370 7.416215 6.684265 2.115439 2.214702 1.096690 4.924375 4.087599 3.388161 2.547097 2.890088 3.454836 3.900389 6.085148 4.846568 7.405082 5.260193 6.153701 5.677517 8.515910 6.344416 8.475101 6.949436 0.000000 4.754079 2.321642 8.586743 2.069263 7.275520 4.274909 10.483761 4.009533 6.261815 4.876215 1.106927 8.568831 4.917256 2.505606 7.389508 6.856163 6.291474 2.181353 9.169214 3.168990 9.542761 3.015894 9.690578 4.397313 10.360666 4.801902 10.778104 4.594822 0.000000 4.430354 3.428767 9.202046 2.125276 8.147849 4.612045 11.287166 4.411812 6.806539 5.522298 1.109135 9.513210 4.955702 3.116897 8.075932 7.146971 6.349170 2.161651 9.986782 2.648793 10.125512 3.455480 10.603473 4.052592 10.847719 4.816413 11.384065 5.483889 1.778631 0.000000 8.244240 6.996320 2.337702 8.544409 2.068732 11.673086 4.473586 6.248642 4.010270 4.857851 9.653446 1.105252 6.835980 7.217976 2.520234 4.912102 6.271542 10.726281 2.167635 12.089612 2.869199 10.555300 3.276189 13.114821 4.189904 12.879674 4.804095 4.743029 9.302469 10.202684 0.000000 8.499081 6.348782 3.694907 8.237954 2.113696 11.206069 4.006806 6.235757 4.490649 4.846464 9.141186 1.106195 7.138220 6.866011 3.267759 5.702867 6.913714 10.219514 2.166777 11.559454 3.467426 10.082621 2.640062 12.587969 4.606054 12.382334 4.776220 4.346478 8.604442 9.721976 1.791386 0.000000 4.632201 6.117611 2.431314 6.288011 4.019067 9.348306 8.235867 3.943502 2.161654 3.416336 7.734153 5.042994 3.444175 5.451150 2.643385 1.094409 2.184433 8.568496 5.886078 9.849278 5.625170 8.337907 7.266817 10.751302 6.835841 10.483357 8.025495 4.357863 7.949197 8.222935 4.736333 5.835560 0.000000 1.863606 3.229806 7.426902 1.026957 6.931022 4.300617 10.881071 2.601240 5.020954 3.999004 2.174704 8.395561 2.593096 2.074691 6.473024 4.994882 3.975772 2.783557 9.113112 3.887895 9.185338 3.112910 10.016918 4.908179 10.131681 5.036217 10.913385 4.440539 3.005539 2.643731 8.846077 8.730159 6.029692 0.000000 6.285568 4.116563 3.233888 5.914531 1.020304 9.304280 4.888216 3.939594 2.632217 2.575362 6.869028 2.150712 4.970918 4.539603 2.094248 4.033855 5.010162 8.050105 2.914583 9.362148 3.584362 8.078710 3.768640 10.473809 4.755313 10.402288 5.267091 1.999864 6.433892 7.372679 2.982633 2.471577 4.545242 6.406874 0.000000 2.689938 5.875018 4.862419 5.089943 5.878971 7.790945 10.218816 3.460420 3.444904 3.903747 6.535119 7.161071 2.181327 4.799839 4.666297 2.171789 1.097741 7.120188 7.981221 8.251314 7.707999 6.900744 9.289887 9.035967 8.811987 8.791174 9.984119 4.997866 7.072408 6.957366 7.057083 7.849718 2.524366 4.471532 6.051835 0.000000 5.990816 5.538077 11.391904 4.035639 10.390752 3.934987 13.601623 6.505742 8.971346 7.706221 2.774851 11.755554 6.839211 5.236925 10.289596 9.188175 8.230529 2.183184 12.312785 1.096919 12.512385 3.427202 12.893340 2.183178 13.252774 3.431907 13.755614 7.689848 3.347586 2.415557 12.424640 11.879893 10.249680 4.257573 9.614907 8.674390 0.000000 8.028186 7.145460 2.954871 8.474393 2.970664 12.284178 3.939959 6.242664 4.182145 5.013705 9.604887 2.774344 6.697603 7.242395 3.077579 4.872582 6.108479 10.887328 2.181583 12.129347 1.095873 11.034991 3.425275 13.316167 2.187402 13.340984 3.437392 5.044626 9.391027 9.867136 2.821259 3.839344 4.690636 8.697059 3.592198 6.811803 12.248866 0.000000 4.036266 3.902570 8.531344 2.731178 7.802974 2.090294 11.937225 4.169753 6.290287 5.215899 2.789284 9.143962 4.478456 3.372675 7.548565 6.475987 5.682934 2.187138 10.140493 3.426507 10.581220 1.096262 10.896542 3.861421 11.671189 3.309083 12.274673 5.355167 3.082198 3.830330 9.592182 9.151922 7.465466 2.897204 7.229534 6.207421 4.349586 10.224493 0.000000 10.193401 7.496020 5.574536 9.601335 3.881307 12.820163 2.089951 7.837562 6.325172 6.493504 10.316793 2.782987 8.872096 8.234526 5.155714 7.590804 8.764714 11.542021 2.187334 12.780240 3.431338 11.625031 1.098116 13.914363 3.860324 13.887630 3.305864 5.802662 9.658530 10.728564 3.539537 2.398208 7.748567 10.212588 3.921402 9.731113 12.936845 4.349344 10.804952 0.000000 7.346758 7.454459 13.057563 5.826840 12.204630 3.423343 15.745549 8.218537 10.662013 9.468793 4.744184 13.575275 8.359143 7.072308 12.017792 10.741149 9.679554 3.444922 14.308784 2.188966 14.597380 3.859693 14.926885 1.094608 15.450317 2.180194 15.977619 9.527427 5.277787 4.765680 14.162122 13.621053 11.758819 5.847358 11.484393 9.974435 2.533238 14.285798 4.954962 14.883821 0.000000 9.919069 8.723267 5.488552 10.129997 5.179127 14.186928 3.423174 8.175701 6.474336 7.061659 11.100700 4.745925 8.697618 8.957847 5.536662 7.151819 8.238329 12.510620 3.442257 13.633784 2.187115 12.874201 3.856723 14.921395 1.094640 15.131035 2.180794 6.934398 10.837602 11.161559 4.976027 5.594154 7.013169 10.417578 5.520628 8.902247 13.576385 2.541404 12.173057 4.953714 15.816628 0.000000 0.988138 5.251453 6.716982 3.633684 7.115022 5.957380 11.410161 3.276191 4.701855 4.425374 4.900356 8.544166 1.999032 3.984118 6.171969 3.907451 2.511349 5.239400 9.338695 6.201577 9.172546 5.129669 10.507740 6.921216 10.202669 6.777770 11.251046 5.352061 5.690065 5.253352 8.674156 9.093831 4.638197 2.727670 6.967038 2.320003 6.626064 8.411282 4.703081 10.859340 7.796793 10.328663 0.000000 7.217784 7.672968 12.636767 6.114528 11.971619 2.092344 15.951880 8.132803 10.377620 9.318027 5.404544 13.308594 8.161636 7.209404 11.695083 10.372120 9.340946 3.883468 14.272119 3.435175 14.686227 3.308895 14.965163 2.190210 15.712921 1.095940 16.286656 9.456938 5.871282 5.900067 13.764736 13.273272 11.313796 6.036978 11.361808 9.572601 4.355804 14.321902 4.176211 14.832594 2.529784 16.163766 7.566747 0.000000 11.559157 9.478947 7.146470 11.256294 6.167494 15.182759 2.090498 9.523831 8.018113 8.340714 12.009348 5.401359 10.325970 10.021893 6.988031 8.980213 10.081308 13.449286 3.879338 14.538455 3.436187 13.860355 3.306814 15.845825 2.191591 16.099190 1.096053 7.896952 11.535027 12.071645 5.882243 5.839649 8.983785 11.737545 6.290990 10.886530 14.435399 4.361066 13.183785 4.173859 16.719061 2.528209 12.113469 17.140818 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C20H18N4O3</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="-2.572084"
                                 y3="2.264115"
                                 z3="-1.175813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.303783"
                                 y3="-1.619774"
                                 z3="0.078997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.558518"
                                 y3="2.461335"
                                 z3="0.840141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.060114"
                                 y3="-0.349861"
                                 z3="-0.769323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.211472"
                                 y3="0.176319"
                                 z3="1.071347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-6.66326"
                                 y3="-0.130572"
                                 z3="1.582087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="6.984817"
                                 y3="-2.599348"
                                 z3="0.011603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.886219"
                                 y3="0.735368"
                                 z3="-0.306212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.371724"
                                 y3="1.598872"
                                 z3="0.238062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.436704"
                                 y3="0.543934"
                                 z3="0.160518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.987225"
                                 y3="-1.487345"
                                 z3="-0.821558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.564584"
                                 y3="-0.073539"
                                 z3="1.599967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.260811"
                                 y3="2.048718"
                                 z3="-0.704785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.763908"
                                 y3="-0.497932"
                                 z3="-0.319275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.78756"
                                 y3="1.451006"
                                 z3="0.733744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.9641"
                                 y3="2.89757"
                                 z3="-0.163963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.339928"
                                 y3="3.121152"
                                 z3="-0.632251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.34834"
                                 y3="-1.169971"
                                 z3="-0.217986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.498535"
                                 y3="-0.727607"
                                 z3="0.589874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-6.541446"
                                 y3="-1.644472"
                                 z3="-0.815405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.785732"
                                 y3="-0.107565"
                                 z3="-0.653422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.472109"
                                 y3="-0.416075"
                                 z3="0.979161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.125758"
                                 y3="-1.967147"
                                 z3="0.866466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-7.784345"
                                 y3="-1.364234"
                                 z3="-0.205591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="6.67041"
                                 y3="-0.742812"
                                 z3="-1.54962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-7.798437"
                                 y3="-0.60701"
                                 z3="0.987738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="7.244077"
                                 y3="-1.982938"
                                 z3="-1.178429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.659621"
                                 y3="-0.48598"
                                 z3="0.464351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.491086"
                                 y3="-2.312596"
                                 z3="-0.275578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.118023"
                                 y3="-1.829587"
                                 z3="-1.868431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.958599"
                                 y3="0.915658"
                                 z3="1.896317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.489924"
                                 y3="-0.701737"
                                 z3="2.507414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.693145"
                                 y3="3.710705"
                                 z3="-0.092998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.363774"
                                 y3="0.579567"
                                 z3="-1.083321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.603557"
                                 y3="-0.627499"
                                 z3="0.912171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.647397"
                                 y3="4.128614"
                                 z3="-0.941314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.497732"
                                 y3="-2.225357"
                                 z3="-1.744864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.326943"
                                 y3="0.856575"
                                 z3="-0.90017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.57841"
                                 y3="-0.022296"
                                 z3="1.477189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.936657"
                                 y3="-2.485119"
                                 z3="1.8161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-8.722424"
                                 y3="-1.719031"
                                 z3="-0.644103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.918066"
                                 y3="-0.291289"
                                 z3="-2.515555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.731946"
                                 y3="3.215106"
                                 z3="-1.391393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-8.740355"
                                 y3="-0.366785"
                                 z3="1.493868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="7.934529"
                                 y3="-2.507963"
                                 z3="-1.848471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a43" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a34" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a35" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 18 N 4 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">344.23899999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H18N4O3/c25-18-6-5-16(19(26)23-12-14-3-1-7-21-10-14)9-17(18)20(27)24-13-15-4-2-8-22-11-15/h1-11,23-25H,12-13H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,24,21,20,16,17,27,26,10,23,22,12,11,19,18,9,8,13,15,14,7,6,5,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,26.1,27.1/rA:45OO1O1NNN2N2C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8s9;s4;s5;s1s8;s2s4s8;s3s5s9;s9;s13s16;s11;s12;s18;s19;s6s18;s7s19;s20;s21;s6s24;s7s25;s10;s11;s11;s12;s12;s16;s4;s5;s17;s20;s21;s22;s23;s24;s25;s1;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4111824 0.0602282 0.0558936</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 19701 NPrTT= 102096 LenC2= 14421 LenP2D= 44044.</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= 306 RedAO= T EigKep= 4.53D-04 NBF= 306</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306</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= 280 280 280 280 280 MxSgAt= 45 MxSgA2= 45.</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">-1215.67987129475</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1215.44709167231</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.232779622439</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1215.89071401249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.443622340178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1215.99010487392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.099390861432</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.06528290649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.075178032563</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.07200775479</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006724848305</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.07266819878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000660443993</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.07292975488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000261556094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.07296734520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037590322</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.07296613690</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001208296</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.07297270786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006570958</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.07296753048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005177385</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.07297443381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006903330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.07297472161</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000287799</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.07297473063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.07297473075</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.07297473087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.07297473088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</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">-1216.07297473</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.210262506029e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.111454818751e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.546721278535e+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=      303724 IEndB=      303724 NGot=   939524096 MDV=   939330955</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939330955 LenY=   939236878</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=    45.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     46 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=111111111111111111111111111111111111111111111</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= 939523336 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= 600000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 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 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 0 Test12= 2.00D-14 1.00D-09 XBig12= 6.45D+02 1.13D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 135 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 1 Test12= 2.00D-14 1.00D-09 XBig12= 2.38D+02 2.92D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 2 Test12= 2.00D-14 1.00D-09 XBig12= 9.82D-01 7.23D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 3 Test12= 2.00D-14 1.00D-09 XBig12= 7.82D-04 1.72D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">113 vectors produced by pass 4 Test12= 2.00D-14 1.00D-09 XBig12= 1.61D-07 3.58D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">21 vectors produced by pass 5 Test12= 2.00D-14 1.00D-09 XBig12= 1.26D-11 3.01D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.00D-14 1.00D-09 XBig12= 2.25D-15 2.78D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 677 with 138 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 260.18 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">365.982 -12.800 233.582 6.637 0.242 180.980</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">579.469 -33.312 498.340 30.339 -10.078 357.934</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">PT5733.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Nov  9 20:11:31 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="95">-18.83686 -18.73963 -18.73780 -14.03778 -14.03031 -14.00527 -14.00129 -10.01196 -10.01192 -10.00730 -9.94840 -9.94819 -9.94466 -9.94203 -9.94087 -9.93860 -9.93842 -9.93835 -9.93724 -9.93566 -9.93448 -9.93330 -9.93210 -9.92982 -9.92596 -9.92471 -9.92056 -1.01255 -0.95332 -0.95140 -0.87057 -0.86701 -0.85314 -0.85051 -0.80831 -0.74998 -0.74454 -0.72343 -0.71499 -0.70760 -0.70343 -0.65120 -0.64832 -0.60702 -0.59128 -0.57896 -0.57499 -0.56727 -0.55685 -0.54954 -0.54029 -0.52967 -0.50940 -0.48076 -0.47356 -0.46492 -0.46135 -0.44458 -0.44297 -0.42991 -0.42255 -0.41994 -0.41226 -0.40758 -0.40287 -0.40061 -0.39432 -0.39003 -0.37997 -0.37050 -0.36552 -0.36463 -0.36382 -0.35901 -0.35622 -0.35207 -0.34661 -0.34574 -0.34160 -0.32753 -0.32743 -0.32009 -0.31004 -0.26562 -0.26097 -0.25408 -0.24696 -0.24416 -0.23111 -0.22556 -0.22461 -0.21576 -0.21243 -0.20451 -0.20181</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="211">-0.08883 -0.08072 -0.06888 -0.06610 -0.05823 -0.05249 -0.02012 -0.00249 0.02783 0.04404 0.06738 0.07291 0.07396 0.09090 0.09422 0.09613 0.10074 0.10141 0.10561 0.12022 0.12367 0.12919 0.13297 0.13406 0.13626 0.13887 0.14355 0.14774 0.15035 0.15586 0.15854 0.16777 0.16919 0.17707 0.18362 0.18717 0.19275 0.19647 0.20854 0.21297 0.21339 0.22868 0.23114 0.24026 0.24411 0.24535 0.25187 0.25434 0.26014 0.26318 0.26655 0.27011 0.27661 0.28368 0.28501 0.28833 0.29674 0.30455 0.30596 0.30798 0.31488 0.31760 0.32483 0.32971 0.33349 0.33533 0.34157 0.34288 0.34599 0.35030 0.35212 0.35789 0.35983 0.36635 0.37292 0.37424 0.37853 0.37961 0.38963 0.39230 0.39584 0.39889 0.39961 0.40315 0.40766 0.40829 0.41452 0.41984 0.42644 0.43139 0.44177 0.44352 0.45588 0.45705 0.46097 0.46791 0.47378 0.48464 0.49312 0.50267 0.50796 0.51887 0.53369 0.54721 0.55059 0.55737 0.57559 0.58329 0.59451 0.59729 0.60830 0.60955 0.61248 0.62486 0.62963 0.63151 0.63636 0.63745 0.65019 0.65514 0.66306 0.67209 0.69193 0.69686 0.70253 0.70994 0.71481 0.75669 0.76748 0.78632 0.79113 0.79459 0.80723 0.83097 0.83474 0.84386 0.84789 0.86412 0.86654 0.87318 0.89331 0.91417 0.91675 0.92686 0.93848 0.94514 0.94853 0.95318 0.96450 0.97670 0.98540 0.99526 1.00229 1.03405 1.05087 1.06624 1.08051 1.08807 1.09770 1.11250 1.12496 1.13414 1.14606 1.15876 1.17192 1.19195 1.20018 1.21136 1.24499 1.26815 1.27377 1.28387 1.30878 1.33763 1.37325 1.37493 1.43015 1.45385 1.46007 1.47986 1.51967 1.68690 1.71294 1.73703 22.25424 22.32115 22.33024 22.48216 22.48807 22.49565 22.52503 22.57146 22.57795 22.58041 22.59573 22.60528 22.61782 22.63769 22.64976 22.67397 22.70426 22.71383 22.71903 22.77353 31.49734 31.50042 31.51308 31.51803 41.47639 41.55865 41.56976</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="45">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="45">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 H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="45">-0.494964 -0.299381 -0.290974 -0.404910 -0.385437 -0.001940 -0.001645 0.085491 0.317152 -0.437681 -0.486528 -0.528798 0.246096 0.175676 0.162194 -0.349677 -0.391478 0.452283 0.479084 -0.347662 -0.296800 -0.467489 -0.498930 -0.178423 -0.192324 -0.340379 -0.330280 0.257057 0.273560 0.227773 0.267503 0.227142 0.285119 0.373633 0.315076 0.225077 0.243354 0.269363 0.263308 0.246098 0.232093 0.231589 0.383044 0.243767 0.243166</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="27">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">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="27">-0.111919 -0.299381 -0.290974 -0.031277 -0.070361 -0.001940 -0.001645 0.085491 0.317152 -0.180624 0.014805 -0.034153 0.246096 0.175676 0.162194 -0.064557 -0.166401 0.452283 0.479084 -0.104308 -0.027437 -0.204181 -0.252832 0.053670 0.039265 -0.096612 -0.087113</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.73237792e+00 1.09652723e+00 -1.79545639e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.65981525e+02 -1.28002657e+01 2.33581676e+02 6.63719978e+00 2.42486617e-01 1.80979520e+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">-13.2329 -7.3175 -2.9789 0.0005 0.0012 0.0013 2.3022 8.5088 19.9359</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="129">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="129">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="129">-9.9760 3.6150 19.8904 23.2135 27.1338 33.6079 37.5976 58.7204 85.1533 106.6650 135.6856 158.6090 175.8027 202.6447 215.3742 237.7132 244.9020 263.4730 298.4570 318.0867 329.4842 362.3772 364.4324 377.0806 393.1251 397.1124 416.1866 431.2373 446.4876 485.2630 505.7975 523.0850 547.3141 563.4869 591.7874 609.0205 619.7615 626.7340 634.8273 668.2846 672.1942 722.2831 725.1785 740.9171 746.3469 762.5252 766.8243 774.6541 798.8647 804.9958 824.4235 829.3421 830.8590 881.8385 924.6171 929.1327 936.6062 945.8399 946.3986 974.1964 987.0772 987.6527 993.8472 1001.4416 1005.3254 1012.9417 1026.2749 1027.7295 1034.5619 1058.6678 1078.8153 1115.9371 1116.1469 1129.1050 1158.5660 1160.2152 1192.3969 1193.5979 1222.6487 1226.2043 1230.8113 1236.6845 1241.4278 1264.8542 1282.8346 1296.8794 1304.1942 1312.2819 1326.6518 1338.2277 1354.5655 1359.3410 1398.1142 1400.2387 1417.5055 1417.5661 1451.8715 1456.9282 1461.9544 1471.8042 1476.6049 1510.0565 1526.9854 1559.5843 1559.7453 1572.8134 1577.5400 1587.9479 1588.4362 1613.4705 1625.8793 2968.3073 3000.0159 3030.0742 3061.6141 3108.6595 3118.8159 3123.3031 3129.7743 3130.3629 3131.3766 3134.7651 3141.5769 3165.1281 3165.5842 3167.7218 3451.9838 3565.3232 3594.8321</array>
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                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">344.23899999999975</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H18N4O3/c25-18-6-5-16(19(26)23-12-14-3-1-7-21-10-14)9-17(18)20(27)24-13-15-4-2-8-22-11-15/h1-11,23-25H,12-13H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,24,21,20,16,17,27,26,10,23,22,12,11,19,18,9,8,13,15,14,7,6,5,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,26.1,27.1/rA:45OO1O1NNN2N2C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8s9;s4;s5;s1s8;s2s4s8;s3s5s9;s9;s13s16;s11;s12;s18;s19;s6s18;s7s19;s20;s21;s6s24;s7s25;s10;s11;s11;s12;s12;s16;s4;s5;s17;s20;s21;s22;s23;s24;s25;s1;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
