<?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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000297844</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.62304"
                        y3="-0.42201"
                        z3="1.28601"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.43598"
                        y3="1.74163"
                        z3="-2.5002"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.39917"
                        y3="1.18503"
                        z3="1.33892"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.43607"
                        y3="-2.11935"
                        z3="0.01013"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.84463"
                        y3="2.1512"
                        z3="1.79885"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-3.15858"
                        y3="2.40046"
                        z3="-0.59812"/>
                  <atom elementType="N"
                        id="a7"
                        x3="4.23003"
                        y3="0.65905"
                        z3="-1.62006"/>
                  <atom elementType="N"
                        id="a8"
                        x3="1.55354"
                        y3="2.89871"
                        z3="-0.24685"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-1.80257"
                        y3="2.77652"
                        z3="1.27599"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.03136"
                        y3="0.22366"
                        z3="-0.46812"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.82346"
                        y3="2.1462"
                        z3="-0.16221"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.11065"
                        y3="1.4956"
                        z3="-1.51134"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.43119"
                        y3="-0.11264"
                        z3="-2.87197"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.35423"
                        y3="-0.94316"
                        z3="0.25508"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.78484"
                        y3="-1.32044"
                        z3="2.09319"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.48871"
                        y3="-1.57504"
                        z3="1.38383"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.60464"
                        y3="2.74491"
                        z3="0.75773"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.72845"
                        y3="3.4643"
                        z3="0.53022"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.48069"
                        y3="-0.55827"
                        z3="0.0204"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.68597"
                        y3="0.6510"
                        z3="0.88673"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.36438"
                        y3="-0.78636"
                        z3="1.66561"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.39982"
                        y3="-2.61038"
                        z3="0.4406"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.8484"
                        y3="-1.04525"
                        z3="1.02103"/>
                  <atom elementType="C"
                        id="a24"
                        x3="0.18767"
                        y3="-2.86079"
                        z3="-0.20589"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.11225"
                        y3="-0.40398"
                        z3="-1.32438"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-4.69167"
                        y3="-1.84214"
                        z3="0.54336"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-2.79658"
                        y3="2.1313"
                        z3="0.52833"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-0.93709"
                        y3="-2.08154"
                        z3="0.08681"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-3.97361"
                        y3="-1.5268"
                        z3="-2.1436"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-4.55609"
                        y3="-2.96269"
                        z3="-0.28165"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-4.20188"
                        y3="-2.80638"
                        z3="-1.62566"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.04141"
                        y3="-0.11345"
                        z3="-0.81099"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.20939"
                        y3="1.06842"
                        z3="0.23872"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.76093"
                        y3="1.37566"
                        z3="0.66442"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.64511"
                        y3="2.84591"
                        z3="0.11971"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.43128"
                        y3="0.09263"
                        z3="-3.28636"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.67959"
                        y3="0.19011"
                        z3="-3.63009"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.32296"
                        y3="-1.19766"
                        z3="-2.69933"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.29848"
                        y3="3.21098"
                        z3="-1.19056"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.35658"
                        y3="-2.24392"
                        z3="2.29645"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.67459"
                        y3="-0.71954"
                        z3="3.01693"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.64615"
                        y3="4.50893"
                        z3="0.92614"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.99912"
                        y3="3.56219"
                        z3="-0.55022"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.16447"
                        y3="0.42273"
                        z3="1.85898"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.2466"
                        y3="1.45002"
                        z3="0.36379"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.43894"
                        y3="0.04227"
                        z3="2.3755"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.28316"
                        y3="-3.20913"
                        z3="0.20654"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-1.50489"
                        y3="2.34973"
                        z3="2.16562"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.73066"
                        y3="-0.44041"
                        z3="1.24562"/>
                  <atom elementType="H"
                        id="a50"
                        x3="0.1190"
                        y3="-3.66209"
                        z3="-0.93904"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-3.9282"
                        y3="0.59949"
                        z3="-1.72439"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-4.9610"
                        y3="-1.97126"
                        z3="1.59048"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-1.88522"
                        y3="-2.27737"
                        z3="-0.41638"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-3.68925"
                        y3="-1.40339"
                        z3="-3.18782"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-4.72682"
                        y3="-3.9584"
                        z3="0.12431"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-4.10299"
                        y3="-3.67968"
                        z3="-2.26812"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a39" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a48" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a54" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a55" order="S"/>
                  <bond atomRefs2="a31 a56" order="S"/>
               </bondArray>
               <formula concise="C22H25N3O6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">402.2518999999997</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/C22H25N3O6/c1-25(14-21(28)30-15-17-8-4-2-5-9-17)20(27)13-23-19(26)12-24-22(29)31-16-18-10-6-3-7-11-18/h2-11,23-24H,12-16H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,28,31,23,24,29,30,21,22,25,26,18,11,10,15,20,16,19,17,12,14,27,8,9,7,5,2,4,6,1,3/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.3,18.3,19.3,20.3,21.3,22.3,26.1,27.1,28.1,29.1/rA:56OO1OO1O1O1NNNCCC3CC3CC3C3CC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s8;s2s7s11;s7;s1s4s10;s1;s15;s5s8;s9s17;;s3s19;s16;s16;s21;s22;s19;s19;s3s6s9;s23s24;s25;s26;s29s30;s10;s10;s11;s11;s13;s13;s13;s8;s15;s15;s18;s18;s20;s20;s21;s22;s9;s23;s24;s25;s26;s28;s29;s30;s31;/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-30880.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=000297844.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">000297844</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">16 16 16 16 16 16 14 14 14 12 12 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 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 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="56">0 0 0 0 0 0 2 2 2 0 0 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 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="57">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">1 1 2 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 15 15 15 16 16 17 18 18 19 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 28 29 29 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">14 15 12 20 27 14 17 27 10 12 13 11 17 39 18 27 48 14 32 33 12 34 35 36 37 38 16 40 41 21 22 18 42 43 20 25 26 44 45 23 46 24 47 28 49 28 50 29 51 30 52 53 31 54 31 55 56</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="57">1.3671 1.4701 1.2221 1.4648 1.384 1.2042 1.2223 1.2134 1.4692 1.4017 1.4843 1.4786 1.3904 1.0262 1.4775 1.4012 1.0306 1.5307 1.1187 1.1158 1.5251 1.1318 1.1154 1.1018 1.1096 1.104 1.4993 1.105 1.1075 1.402 1.4034 1.5318 1.1202 1.1181 1.5017 1.4028 1.4023 1.1074 1.1073 1.3976 1.0937 1.3964 1.0925 1.398 1.093 1.3993 1.0883 1.3968 1.0958 1.3981 1.0889 1.0911 1.3992 1.0893 1.3987 1.0887 1.0887</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="95">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="95">14 20 10 10 12 11 11 17 18 18 27 7 7 7 14 14 32 8 8 8 12 12 34 2 2 7 7 7 7 36 36 37 1 1 4 1 1 1 16 16 40 15 15 21 5 5 8 9 9 9 17 17 42 20 20 25 3 3 3 19 19 44 16 16 23 16 16 24 21 21 28 22 22 28 19 19 29 19 19 30 3 3 6 23 23 24 25 25 31 26 26 31 29 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">1 3 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="95">15 27 12 13 13 17 39 39 27 48 48 14 32 33 32 33 33 12 34 35 34 35 35 7 11 11 36 37 38 37 38 38 4 10 10 16 40 41 40 41 41 21 22 22 8 18 18 17 42 43 42 43 43 25 26 26 19 44 45 44 45 45 23 46 46 24 47 47 28 49 49 28 50 50 29 51 51 30 52 52 6 9 9 24 53 53 31 54 54 31 55 55 30 56 56</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="95">119.0787 116.8047 123.478 115.677 118.9424 119.2416 114.8969 121.9002 117.436 114.739 118.3459 110.7967 109.9653 111.0607 108.3314 110.39 106.1563 109.1602 109.9299 109.1405 111.4733 110.6385 106.4496 119.8857 121.7316 118.2686 110.0816 110.0346 111.4551 107.8792 109.3233 107.9743 124.1992 107.5951 128.1978 109.6876 108.4645 100.5525 113.104 113.6225 110.5809 120.1758 119.8689 119.9545 122.3537 121.7018 115.7642 109.8223 108.0064 110.6411 108.7554 113.2853 106.1213 120.0241 120.1046 119.8491 110.5854 100.5857 109.1162 113.5516 112.1997 110.157 119.9336 120.133 119.9244 119.8963 119.8083 120.2912 120.0359 120.2093 119.7548 120.0689 119.9147 120.0164 119.9918 119.6532 120.3538 119.9446 120.2928 119.7626 124.4342 108.1308 127.2168 120.1047 119.7579 120.1368 120.1219 119.8071 120.0709 120.1338 119.8521 120.0141 119.9492 120.0226 120.0281</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="95">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="124">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="124">15 15 14 14 14 27 27 27 20 20 12 12 12 13 13 13 10 10 13 13 10 10 10 12 12 12 17 17 17 39 39 39 11 11 39 39 27 27 27 48 48 48 18 18 48 48 7 7 32 32 33 33 8 8 34 34 35 35 1 1 40 40 41 41 15 15 22 22 15 15 21 21 5 5 5 8 8 8 25 25 25 26 26 26 20 20 26 26 20 20 25 25 16 16 46 46 16 16 47 47 21 21 49 49 22 22 50 50 19 19 51 51 19 19 52 52 25 25 54 54 26 26 55 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="124">1 1 1 1 1 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 29 29 29 29 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="124">14 14 15 15 15 20 20 20 27 27 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 11 11 11 11 11 11 17 17 17 17 18 18 18 18 18 18 27 27 27 27 14 14 14 14 14 14 12 12 12 12 12 12 16 16 16 16 16 16 21 21 21 21 22 22 22 22 18 18 18 18 18 18 20 20 20 20 20 20 25 25 25 25 26 26 26 26 23 23 23 23 24 24 24 24 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="124">4 10 16 40 41 19 44 45 6 9 14 32 33 14 32 33 2 11 2 11 36 37 38 36 37 38 12 34 35 12 34 35 5 18 5 18 17 42 43 17 42 43 3 6 3 6 1 4 1 4 1 4 2 7 2 7 2 7 21 22 21 22 21 22 23 46 23 46 24 47 24 47 9 42 43 9 42 43 3 44 45 3 44 45 29 51 29 51 30 52 30 52 28 49 28 49 28 50 28 50 24 53 24 53 23 53 23 53 31 54 31 54 31 55 31 55 30 56 30 56 29 56 29 56</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="124">-5.3959 175.5554 -81.4111 42.5658 158.6177 89.6311 -150.0767 -34.2409 -10.9324 164.0286 80.3414 -159.9282 -42.7258 -83.751 35.9794 153.1819 -174.8792 8.9355 -11.2753 172.5395 -69.6948 171.538 51.7868 125.449 6.6818 -113.0694 132.8118 10.2502 -106.1528 -25.2357 -147.7973 95.7998 9.9474 -174.8583 166.4054 -18.4003 -112.8424 128.6975 12.9476 33.0751 -85.385 158.8651 158.9214 -26.2979 14.2521 -170.9672 -95.1015 85.8997 144.1939 -34.8048 28.3525 -150.6463 8.0145 -175.8744 129.6461 -54.2428 -112.1037 64.0074 -93.8373 86.4998 144.9403 -34.7226 17.8034 -161.8594 -178.7219 2.3677 0.9407 -177.9697 179.051 -1.6948 -0.6127 178.6416 -30.2348 87.7617 -154.5034 154.5367 -87.4668 30.2681 -79.2759 168.5279 42.8039 102.4424 -9.7539 -135.4779 -177.441 2.9612 0.8452 -178.7527 177.2242 -2.7762 -1.0605 178.9391 -0.6057 179.3103 178.3071 -1.777 -0.0504 179.8597 -179.301 0.6091 -0.0578 -179.78 -179.9742 0.3037 0.3868 -179.8921 -179.5233 0.1979 0.0149 179.8838 179.6099 -0.5212 0.4172 -179.588 -179.5825 0.4124 -0.6605 179.3929 179.4709 -0.4757 0.444 -179.6094 -179.5508 0.3958</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="124">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">286</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">336</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">56</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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= 27966 NPrTT= 143571 LenC2= 23237 LenP2D= 69495.</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= 360 RedAO= T EigKep= 8.69D-04 NBF= 360</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360</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 286</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="162">0.00122 0.00266 0.00380 0.00480 0.00520 0.00655 0.00739 0.00775 0.00852 0.00992 0.01003 0.01123 0.01181 0.01340 0.01544 0.01558 0.01713 0.01844 0.02046 0.02060 0.02081 0.02089 0.02090 0.02093 0.02103 0.02105 0.02106 0.02111 0.02112 0.02113 0.02115 0.02120 0.02126 0.02130 0.02519 0.03206 0.03398 0.04262 0.04465 0.05408 0.05459 0.05804 0.06368 0.06438 0.06550 0.06775 0.06912 0.06967 0.07298 0.07402 0.07543 0.09179 0.09253 0.09339 0.09735 0.11597 0.11824 0.11848 0.12719 0.13719 0.13802 0.14176 0.14874 0.15654 0.15815 0.15845 0.15918 0.15989 0.15996 0.15999 0.16000 0.16001 0.16002 0.16006 0.16009 0.16029 0.16056 0.16089 0.21003 0.21958 0.21986 0.21995 0.22006 0.22033 0.22126 0.22819 0.23147 0.23316 0.23500 0.23790 0.24237 0.24606 0.24806 0.24934 0.24954 0.25058 0.25073 0.25192 0.25524 0.25952 0.26830 0.28907 0.29680 0.29916 0.30464 0.30841 0.31510 0.31623 0.31900 0.31970 0.32092 0.32541 0.32724 0.32765 0.32890 0.33047 0.33105 0.33195 0.33278 0.33487 0.34110 0.34227 0.34364 0.34458 0.34524 0.34658 0.34694 0.34887 0.34943 0.34958 0.34982 0.35013 0.35038 0.35337 0.35774 0.37207 0.41365 0.41446 0.41635 0.41703 0.41880 0.42455 0.43001 0.43397 0.44713 0.45358 0.45427 0.45612 0.45820 0.45872 0.45968 0.46153 0.46588 0.47099 0.49329 0.51019 0.56642 0.79156 0.94438 0.96629 1.00800 1.24025</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.27788873D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00184044 0.00000121 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000061 0.00000006 0.00000006</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="276">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000101 0.000016 0.008998 0.001841</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">-1.843662e-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="57">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">1 1 2 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 15 15 15 16 16 17 18 18 19 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 28 29 29 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">14 15 12 20 27 14 17 27 10 12 13 11 17 39 18 27 48 14 32 33 12 34 35 36 37 38 16 40 41 21 22 18 42 43 20 25 26 44 45 23 46 24 47 28 49 28 50 29 51 30 52 53 31 54 31 55 56</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="57">1.388 1.521 1.2738 1.5 1.4118 1.2514 1.2751 1.2621 1.4772 1.3844 1.4788 1.4623 1.3682 1.0295 1.4588 1.3698 1.0252 1.5402 1.1036 1.1001 1.5426 1.104 1.1106 1.1058 1.0999 1.1044 1.5108 1.103 1.101 1.4203 1.418 1.5405 1.1101 1.1047 1.5149 1.4199 1.4183 1.1015 1.1036 1.412 1.0968 1.4135 1.0963 1.4156 1.0958 1.4144 1.0957 1.4128 1.0957 1.4129 1.0971 1.0958 1.4155 1.0959 1.4147 1.0957 1.0961</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="95">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="95">14 20 10 10 12 11 11 17 18 18 27 7 7 7 14 14 32 8 8 8 12 12 34 2 2 7 7 7 7 36 36 37 1 1 4 1 1 1 16 16 40 15 15 21 5 5 8 9 9 9 17 17 42 20 20 25 3 3 3 19 19 44 16 16 23 16 16 24 21 21 28 22 22 28 19 19 29 19 19 30 3 3 6 23 23 24 25 25 31 26 26 31 29 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">1 3 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="95">15 27 12 13 13 17 39 39 27 48 48 14 32 33 32 33 33 12 34 35 34 35 35 7 11 11 36 37 38 37 38 38 4 10 10 16 40 41 40 41 41 21 22 22 8 18 18 17 42 43 42 43 43 25 26 26 19 44 45 44 45 45 23 46 46 24 47 47 28 49 49 28 50 50 29 51 51 30 52 52 6 9 9 24 53 53 31 54 54 31 55 55 30 56 56</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="95">117.5741 115.0171 123.0312 116.8864 119.7612 121.8711 114.3096 122.5125 121.9934 116.5111 120.7664 111.1475 108.1059 111.1676 108.0206 109.7776 108.5165 107.2512 109.3256 111.2168 112.3499 109.7596 106.9842 122.52 119.8906 117.5874 110.279 108.1828 110.0028 109.3873 109.2343 109.7385 125.0898 109.8403 125.0512 111.4376 107.6283 101.7151 112.1241 112.461 110.9122 120.3399 120.2627 119.3896 123.4212 120.9667 115.6119 107.8239 111.626 109.3636 108.8978 112.0073 107.1644 120.4362 120.4535 119.1103 111.6465 102.9513 107.9175 111.8157 111.5635 110.5676 120.244 120.1862 119.5555 120.2926 119.4948 120.2112 120.1375 119.9845 119.8765 120.1025 119.8491 120.0483 120.3175 118.9963 120.6808 120.6301 119.4819 119.8879 124.5804 109.3696 126.05 119.8275 119.701 120.4714 120.2086 119.7833 120.0066 119.9506 119.9933 120.0557 119.7827 120.1714 120.0451</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="95">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="123">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="123">15 15 14 14 14 27 27 27 20 20 12 12 12 13 13 13 10 10 13 13 10 10 10 12 12 12 17 17 17 39 39 39 11 11 39 39 27 27 27 48 48 48 18 18 48 48 7 7 32 32 33 33 8 8 34 34 35 35 1 1 40 40 41 41 15 15 22 22 15 15 21 21 5 5 5 8 8 8 25 25 25 26 26 26 20 20 26 26 20 20 25 25 16 16 46 46 16 16 47 47 21 21 49 49 22 22 50 50 19 19 51 51 19 19 52 52 25 25 54 54 26 26 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="123">1 1 1 1 1 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 29 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="123">14 14 15 15 15 20 20 20 27 27 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 11 11 11 11 11 11 17 17 17 17 18 18 18 18 18 18 27 27 27 27 14 14 14 14 14 14 12 12 12 12 12 12 16 16 16 16 16 16 21 21 21 21 22 22 22 22 18 18 18 18 18 18 20 20 20 20 20 20 25 25 25 25 26 26 26 26 23 23 23 23 24 24 24 24 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="123">4 10 16 40 41 19 44 45 6 9 14 32 33 14 32 33 2 11 2 11 36 37 38 36 37 38 12 34 35 12 34 35 5 18 5 18 17 42 43 17 42 43 3 6 3 6 1 4 1 4 1 4 2 7 2 7 2 7 21 22 21 22 21 22 23 46 23 46 24 47 24 47 9 42 43 9 42 43 3 44 45 3 44 45 29 51 29 51 30 52 30 52 28 49 28 49 28 50 28 50 24 53 24 53 23 53 23 53 31 54 31 54 31 55 31 55 30 56 30 56 29 56 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="123">-3.3581 175.1324 -89.3647 33.9551 150.5952 88.6308 -151.2683 -34.3182 3.9474 -175.9961 87.8883 -153.7228 -34.7164 -85.5773 32.8116 151.818 -177.1244 3.3956 -3.8388 176.6812 -65.8205 174.5857 54.7269 120.4892 0.8954 -118.9634 153.3307 31.2677 -86.6501 -13.9165 -135.9795 106.1028 5.1218 -175.0374 171.3201 -8.8391 -146.6078 93.8252 -24.5879 23.6735 -95.8935 145.6934 173.748 -6.1945 3.8734 -176.0691 -106.5594 71.9317 135.0002 -46.5086 16.8443 -164.6646 11.8591 -168.6466 132.0143 -48.4914 -109.0852 70.4091 -73.0876 107.932 166.1925 -12.7879 40.3888 -138.5916 -178.4796 2.9034 0.5097 -178.1074 178.2481 -2.1848 -0.742 178.8252 -22.666 98.6161 -143.0373 157.4889 -81.2289 37.1177 -88.8236 156.4307 32.0228 91.139 -23.6067 -148.0146 179.9153 0.75 -0.0478 -179.2131 -179.8723 0.0051 0.0908 179.9682 0.2174 179.7684 178.8432 -1.6059 0.2475 -179.7086 -179.3165 0.7274 -0.716 179.234 179.7326 -0.3174 0.484 -179.4657 -179.56 0.4904 0.0548 179.6177 179.2059 -1.2312 -0.1405 -179.9221 179.9827 0.2011 -0.1035 179.5778 -179.6654 0.0159 0.1458 -179.5359 179.9272</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="123">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="3.623044"
                                 y3="-0.422011"
                                 z3="1.286005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.435977"
                                 y3="1.74163"
                                 z3="-2.500197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.399167"
                                 y3="1.185034"
                                 z3="1.338921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.436073"
                                 y3="-2.119346"
                                 z3="0.010127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.844628"
                                 y3="2.151196"
                                 z3="1.798853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-3.158578"
                                 y3="2.400459"
                                 z3="-0.598118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="4.230031"
                                 y3="0.659046"
                                 z3="-1.620058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="1.553544"
                                 y3="2.898713"
                                 z3="-0.246854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-1.802572"
                                 y3="2.776524"
                                 z3="1.275988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.03136"
                                 y3="0.223662"
                                 z3="-0.468123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.823455"
                                 y3="2.146202"
                                 z3="-0.162206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.110649"
                                 y3="1.495599"
                                 z3="-1.511342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.431191"
                                 y3="-0.112641"
                                 z3="-2.871972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.354227"
                                 y3="-0.943163"
                                 z3="0.255077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.784835"
                                 y3="-1.320437"
                                 z3="2.093192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.488705"
                                 y3="-1.575041"
                                 z3="1.38383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.60464"
                                 y3="2.744909"
                                 z3="0.757733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.728451"
                                 y3="3.464295"
                                 z3="0.530223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.480692"
                                 y3="-0.558273"
                                 z3="0.020402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.685973"
                                 y3="0.650998"
                                 z3="0.886729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.36438"
                                 y3="-0.786362"
                                 z3="1.665612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.399823"
                                 y3="-2.610382"
                                 z3="0.440596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.848399"
                                 y3="-1.045252"
                                 z3="1.021028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.187674"
                                 y3="-2.860792"
                                 z3="-0.205885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.112252"
                                 y3="-0.403981"
                                 z3="-1.324375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.691666"
                                 y3="-1.842144"
                                 z3="0.54336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-2.796578"
                                 y3="2.131299"
                                 z3="0.528333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-0.937087"
                                 y3="-2.081535"
                                 z3="0.086814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-3.973607"
                                 y3="-1.526801"
                                 z3="-2.143596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-4.556092"
                                 y3="-2.962693"
                                 z3="-0.281647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-4.201875"
                                 y3="-2.806377"
                                 z3="-1.625662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.041415"
                                 y3="-0.113451"
                                 z3="-0.810989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.209386"
                                 y3="1.068415"
                                 z3="0.238715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.760932"
                                 y3="1.375662"
                                 z3="0.664416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.645111"
                                 y3="2.84591"
                                 z3="0.119712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.431275"
                                 y3="0.092629"
                                 z3="-3.286365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.679589"
                                 y3="0.190113"
                                 z3="-3.630086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.32296"
                                 y3="-1.197655"
                                 z3="-2.699327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.298478"
                                 y3="3.210977"
                                 z3="-1.19056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.356578"
                                 y3="-2.243921"
                                 z3="2.296449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.674594"
                                 y3="-0.719541"
                                 z3="3.016931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.64615"
                                 y3="4.508926"
                                 z3="0.926141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.99912"
                                 y3="3.562188"
                                 z3="-0.550215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.164466"
                                 y3="0.422727"
                                 z3="1.858982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.246598"
                                 y3="1.450019"
                                 z3="0.363793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.438937"
                                 y3="0.042273"
                                 z3="2.375496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.283163"
                                 y3="-3.20913"
                                 z3="0.206541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.50489"
                                 y3="2.349734"
                                 z3="2.165621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.730659"
                                 y3="-0.44041"
                                 z3="1.245621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="0.119001"
                                 y3="-3.662088"
                                 z3="-0.939037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-3.928201"
                                 y3="0.59949"
                                 z3="-1.724388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-4.961004"
                                 y3="-1.971264"
                                 z3="1.590479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-1.885224"
                                 y3="-2.277368"
                                 z3="-0.416377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-3.689246"
                                 y3="-1.403388"
                                 z3="-3.187819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-4.726816"
                                 y3="-3.958396"
                                 z3="0.124305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-4.102992"
                                 y3="-3.679684"
                                 z3="-2.268124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a39" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a48" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a23 a28" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a26 a52" order="S"/>
                           <bond atomRefs2="a28 a53" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a54" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a55" order="S"/>
                           <bond atomRefs2="a31 a56" order="S"/>
                        </bondArray>
                        <formula concise="C22H25N3O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">402.2518999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H25N3O6/c1-25(14-21(28)30-15-17-8-4-2-5-9-17)20(27)13-23-19(26)12-24-22(29)31-16-18-10-6-3-7-11-18/h2-11,23-24H,12-16H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,28,31,23,24,29,30,21,22,25,26,18,11,10,15,20,16,19,17,12,14,27,8,9,7,5,2,4,6,1,3/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.3,18.3,19.3,20.3,21.3,22.3,26.1,27.1,28.1,29.1/rA:56OO1OO1O1O1NNNCCC3CC3CC3C3CC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s8;s2s7s11;s7;s1s4s10;s1;s15;s5s8;s9s17;;s3s19;s16;s16;s21;s22;s19;s19;s3s6s9;s23s24;s25;s26;s29s30;s10;s10;s11;s11;s13;s13;s13;s8;s15;s15;s18;s18;s20;s20;s21;s22;s9;s23;s24;s25;s26;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2133578 0.0959941 0.0820668</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="108">-18.74760 -14.04730 -14.03046 -14.02701 -10.04452 -10.04023 -10.01146 -10.01032 -9.96556 -9.95765 -9.95659 -9.95039 -9.94547 -9.92880 -9.91293 -9.90628 -9.90551 -9.90516 -9.90460 -9.90297 -9.89813 -9.89283 -9.89228 -9.88967 -9.88917 -9.88629 -1.04417 -1.02747 -0.98934 -0.98424 -0.96444 -0.94623 -0.87153 -0.85233 -0.84897 -0.78779 -0.77763 -0.72022 -0.71442 -0.69659 -0.68481 -0.68019 -0.66849 -0.66693 -0.63761 -0.63257 -0.61485 -0.55255 -0.55136 -0.54770 -0.54032 -0.53653 -0.52751 -0.51810 -0.50608 -0.49620 -0.48429 -0.47874 -0.46826 -0.46141 -0.45303 -0.44535 -0.43897 -0.43069 -0.42458 -0.42138 -0.41966 -0.41316 -0.41032 -0.40595 -0.40173 -0.39547 -0.39231 -0.38891 -0.38226 -0.37780 -0.37481 -0.37137 -0.36825 -0.36535 -0.36090 -0.35856 -0.35669 -0.35183 -0.34245 -0.33690 -0.33440 -0.32846 -0.32024 -0.31438 -0.31224 -0.30757 -0.30138 -0.29555 -0.28503 -0.26918 -0.25671 -0.25377 -0.24018 -0.23590 -0.23194 -0.22944 -0.22712 -0.22404 -0.21970 -0.21769 -0.21487 -0.20963</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="247">-0.05733 -0.04551 -0.03944 -0.03491 -0.03095 -0.02884 -0.02179 -0.00525 0.05405 0.06116 0.06704 0.07706 0.08015 0.08130 0.09567 0.09732 0.09848 0.10110 0.10719 0.10845 0.11502 0.11936 0.12195 0.12508 0.12676 0.13071 0.13524 0.14156 0.14442 0.14767 0.14906 0.14975 0.15419 0.15706 0.15813 0.16072 0.16226 0.16527 0.16941 0.17574 0.18046 0.18607 0.18773 0.19204 0.20046 0.20294 0.20719 0.21383 0.22173 0.22410 0.22796 0.23407 0.23893 0.24533 0.24800 0.25662 0.25854 0.25994 0.27127 0.27421 0.27630 0.28069 0.28478 0.28749 0.29330 0.29555 0.30181 0.30559 0.30923 0.31207 0.32005 0.32599 0.32821 0.33245 0.33385 0.34253 0.34729 0.34884 0.35161 0.35379 0.36017 0.36293 0.36539 0.37472 0.37896 0.38269 0.38828 0.39046 0.39358 0.39430 0.40469 0.40879 0.41245 0.41719 0.42195 0.42508 0.42587 0.43605 0.43870 0.44343 0.44698 0.45273 0.46068 0.47003 0.47823 0.48328 0.49183 0.49721 0.50128 0.51041 0.51999 0.52293 0.52794 0.53295 0.53381 0.53652 0.54322 0.54772 0.55532 0.56055 0.57979 0.59147 0.59254 0.60114 0.61611 0.62449 0.62733 0.62975 0.63572 0.64700 0.65228 0.65960 0.66639 0.67405 0.67616 0.67849 0.68684 0.70554 0.71637 0.72167 0.73152 0.73791 0.75046 0.75777 0.76965 0.78613 0.79082 0.80569 0.81236 0.81921 0.82514 0.83231 0.83734 0.83989 0.85136 0.86349 0.86929 0.87343 0.87647 0.89063 0.89244 0.90203 0.91644 0.92030 0.93162 0.93647 0.93978 0.95166 0.95305 0.97144 0.98098 0.99056 0.99817 1.00504 1.01224 1.01940 1.04521 1.04646 1.06012 1.07337 1.07480 1.09674 1.09970 1.11155 1.11626 1.12366 1.13617 1.14178 1.15039 1.16001 1.17214 1.17884 1.20084 1.23554 1.24975 1.27263 1.27866 1.28890 1.32756 1.34496 1.35578 1.37654 1.37803 1.39513 1.41268 1.45358 1.48283 1.49913 1.56147 1.58598 1.65136 1.67632 1.70610 1.72183 1.75376 1.77155 22.30837 22.31950 22.37379 22.37978 22.42396 22.43845 22.52785 22.54267 22.54357 22.55981 22.58551 22.59404 22.59692 22.60107 22.61516 22.62721 22.66861 22.68697 22.68788 22.72141 22.79533 22.83500 31.47991 31.49033 31.49768 41.50962 41.52581 41.53503 41.54447 41.54737 41.56184</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="360">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">54  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">55  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">56  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>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.2159 -0.0346 0.7157</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.3288</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-159.4715 -176.0233 -180.1961</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">12.3324 -5.7753 5.1390</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">12.4255 -4.1263 -8.2992 12.3324 -5.7753 5.1390</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">108.5754 -1.3711 1.2748 -23.8908 8.0031 19.6556 -1.0939 -40.1713 -7.2336 -7.1882</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11071.3516 -4168.5508 -2044.0050 -156.1199 -163.0971 -147.0917 -26.2860 221.0542 -33.4442 -2760.9412 -2164.3887 -1100.7581 -27.8509 93.0785 -161.1071</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="3.815152"
                                 y3="-0.722551"
                                 z3="1.334749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.034604"
                                 y3="2.218353"
                                 z3="-2.46132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.821756"
                                 y3="1.544114"
                                 z3="1.35192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.922418"
                                 y3="-1.923716"
                                 z3="-0.344742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.6860"
                                 y3="2.200207"
                                 z3="1.765916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-3.495919"
                                 y3="2.539557"
                                 z3="-0.772165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="4.711281"
                                 y3="1.047249"
                                 z3="-1.342172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="1.583109"
                                 y3="2.729042"
                                 z3="-0.316267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-1.847305"
                                 y3="2.567193"
                                 z3="0.896711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.291792"
                                 y3="0.515848"
                                 z3="-0.092055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.903953"
                                 y3="2.173918"
                                 z3="-0.023751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.556306"
                                 y3="1.809848"
                                 z3="-1.373381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.335651"
                                 y3="0.6085"
                                 z3="-2.608831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.686699"
                                 y3="-0.855339"
                                 z3="0.262648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.030003"
                                 y3="-1.953736"
                                 z3="1.760531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.717528"
                                 y3="-2.055302"
                                 z3="1.019183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.554858"
                                 y3="2.659734"
                                 z3="0.5837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.80476"
                                 y3="3.182866"
                                 z3="0.082933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.063967"
                                 y3="-0.322097"
                                 z3="0.258479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.160841"
                                 y3="1.052309"
                                 z3="0.888184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.646257"
                                 y3="-1.177342"
                                 z3="1.333429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.537013"
                                 y3="-3.04284"
                                 z3="0.017716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.590111"
                                 y3="-1.294954"
                                 z3="0.66161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.297189"
                                 y3="-3.16242"
                                 z3="-0.650402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.803308"
                                 y3="-0.460183"
                                 z3="-1.130444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.231595"
                                 y3="-1.488114"
                                 z3="1.048322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-3.077402"
                                 y3="2.251836"
                                 z3="0.383223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-0.770019"
                                 y3="-2.29257"
                                 z3="-0.326439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.711701"
                                 y3="-1.743257"
                                 z3="-1.714788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-5.139341"
                                 y3="-2.771862"
                                 z3="0.465393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-4.880431"
                                 y3="-2.901832"
                                 z3="-0.919277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.376001"
                                 y3="0.380626"
                                 z3="-0.247712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.143428"
                                 y3="1.215631"
                                 z3="0.743713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.793494"
                                 y3="1.297886"
                                 z3="0.63902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.538966"
                                 y3="2.909452"
                                 z3="0.513904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.368948"
                                 y3="0.995734"
                                 z3="-2.681079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.737685"
                                 y3="1.006031"
                                 z3="-3.44197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.356282"
                                 y3="-0.494648"
                                 z3="-2.657597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.437753"
                                 y3="2.978942"
                                 z3="-1.304352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.672072"
                                 y3="-2.834487"
                                 z3="1.591069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.891811"
                                 y3="-1.76946"
                                 z3="2.837163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.818215"
                                 y3="4.289475"
                                 z3="0.169511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.976839"
                                 y3="2.936918"
                                 z3="-0.980205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.753096"
                                 y3="1.036298"
                                 z3="1.8168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.568883"
                                 y3="1.794722"
                                 z3="0.180826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.781426"
                                 y3="-0.388842"
                                 z3="2.083692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.368956"
                                 y3="-3.708806"
                                 z3="-0.239829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.568223"
                                 y3="2.240726"
                                 z3="1.827626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.414999"
                                 y3="-0.617778"
                                 z3="0.910111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="0.164175"
                                 y3="-3.931242"
                                 z3="-1.419737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-4.661188"
                                 y3="0.441605"
                                 z3="-1.73644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-5.432703"
                                 y3="-1.388512"
                                 z3="2.122209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-1.73649"
                                 y3="-2.385571"
                                 z3="-0.834422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-4.516439"
                                 y3="-1.839579"
                                 z3="-2.788844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-5.271877"
                                 y3="-3.665659"
                                 z3="1.085157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-4.816102"
                                 y3="-3.89682"
                                 z3="-1.374526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a39" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a48" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a23 a28" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a26 a52" order="S"/>
                           <bond atomRefs2="a28 a53" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a54" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a55" order="S"/>
                           <bond atomRefs2="a31 a56" order="S"/>
                        </bondArray>
                        <formula concise="C22H25N3O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">402.2518999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H25N3O6/c1-25(14-21(28)30-15-17-8-4-2-5-9-17)20(27)13-23-19(26)12-24-22(29)31-16-18-10-6-3-7-11-18/h2-11,23-24H,12-16H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,28,31,23,24,29,30,21,22,25,26,18,11,10,15,20,16,19,17,12,14,27,8,9,7,5,2,4,6,1,3/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.3,18.3,19.3,20.3,21.3,22.3,26.1,27.1,28.1,29.1/rA:56OO1OO1O1O1NNNCCC3CC3CC3C3CC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s8;s2s7s11;s7;s1s4s10;s1;s15;s5s8;s9s17;;s3s19;s16;s16;s21;s22;s19;s19;s3s6s9;s23s24;s25;s26;s29s30;s10;s10;s11;s11;s13;s13;s13;s8;s15;s15;s18;s18;s20;s20;s21;s22;s9;s23;s24;s25;s26;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2135127 0.0809944 0.0679795</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= 347 347 347 347 347 MxSgAt= 56 MxSgA2= 56.</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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= 27966 NPrTT= 143571 LenC2= 22363 LenP2D= 66047.</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= 360 RedAO= T EigKep= 1.03D-03 NBF= 360</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360</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= 345 345 345 345 345 MxSgAt= 56 MxSgA2= 56.</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">-1466.51859736974</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1466.29110332266</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.227494047087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1466.92043686325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.629333540597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1467.00921898346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.088782120210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1467.10074692442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.091527940953</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1467.10899783268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008250908259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1467.11154132945</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002543496774</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1467.11169040635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000149076901</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1467.11170521511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014808757</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1467.11189361536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000188400252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1467.11189958258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005967217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1467.11189585780</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003724776</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1467.11190172370</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005865897</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1467.11190186143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000137733</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1467.11190186698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005547</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1467.11190186728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000302</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1467.11190186756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1467.11190186750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000061</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">-1467.11190187</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">1.461515180727e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.754491191844e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.662479328669e+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=      411782 IEndB=      411782 NGot=   939524096 MDV=   939258915</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939258915 LenY=   939128874</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">8.71795342e-01 -1.36320429e-02 2.81558889e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="56">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="56">8 8 8 8 8 8 7 7 7 6 6 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 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003603875 0.019169988 0.005657470</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.044255392 0.017108791 -0.051985472</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007580480 -0.000327355 0.016678416</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008564619 -0.068744732 -0.020966549</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008845417 -0.030670501 0.059384449</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014369621 0.017475590 -0.060268221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001390186 -0.006750417 -0.000883646</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001775188 -0.009867007 0.002667501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005548588 -0.007179008 -0.018369978</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015882709 0.006205611 0.001256594</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001871233 0.002167710 0.018330055</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.042890510 -0.013481222 0.034808945</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004112868 0.004020828 -0.006263106</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007226961 0.059135090 0.012796541</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002817378 -0.001674189 0.014862696</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005647367 -0.002359736 0.009022933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000870518 0.036385664 -0.057838733</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009156709 0.015124818 0.000387004</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008162149 0.006095440 0.006461194</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009176568 -0.000474483 0.006929839</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000986733 0.005915602 0.008918777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007040735 -0.008422211 -0.003220111</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009576881 0.007869413 0.002828229</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000702387 -0.006050451 -0.006914383</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001359015 0.010263464 -0.009004577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001738873 -0.001540887 0.005124547</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023093476 0.004045105 0.062679736</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011003987 -0.002919028 -0.006590381</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002612734 0.001234249 -0.009425440</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001860952 -0.010444894 0.004303101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000079468 -0.009129389 -0.006643832</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009301297 0.001963542 -0.000778939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004321022 -0.006908474 -0.004258669</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001532221 0.013357194 -0.012277544</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000138379 -0.003792476 -0.001894879</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002906458 -0.000336528 0.000197460</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002687762 0.001060658 0.006843743</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000760678 -0.000655870 0.002643948</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002095259 -0.000988194 0.000560829</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000724482 -0.000459354 -0.000473267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003767196 -0.006392803 -0.001199131</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003035594 -0.006061311 -0.003176061</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000208616 -0.004448586 0.009560284</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004163169 -0.003104741 -0.006362783</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001063618 -0.001163097 0.000021522</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000557884 -0.000868914 0.000499423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001176456 -0.001311703 0.000888849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003366506 0.001290150 -0.003154606</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000529441 -0.000018421 0.000658221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000424729 -0.003969476 -0.003391588</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001081617 -0.000974493 0.001176919</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001884599 0.000281086 0.004924594</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000901395 -0.000544720 -0.000483250</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001084183 0.000433015 -0.004096733</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000611403 -0.004443796 0.001642391</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000338959 -0.004124538 -0.002794329</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.068744732</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015477368</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">-1467.14530490948</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1467.14533212091</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027211433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1467.14554602598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000213905074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1467.14553271838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000013307608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1467.14555396053</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021242153</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1467.14555605998</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002099450</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1467.14555742921</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001369230</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1467.14555745477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1467.14555745606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001291</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1467.14555745621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1467.14555745627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</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">-1467.14555746</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.460163053220e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.496195985110e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.533924174250e+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=      411782 IEndB=      411782 NGot=   939524096 MDV=   939258915</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939258915 LenY=   939128874</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="360">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360</array>
                     <array dataType="xsd:string" dictRef="x:label" size="360">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="360">-18.825505 -18.791909 -18.781901 -18.755242 -18.745915 -18.739480 -14.062395 -14.037164 -14.025300 -10.049016 -10.038305 -10.021724 -10.012989 -9.975646 -9.968156 -9.955866 -9.951923 -9.951208 -9.935353 -9.920432 -9.916144 -9.910366 -9.909808 -9.909464 -9.909126 -9.908158 -9.907758 -9.906377 -9.905381 -9.904272 -9.904132 -1.024762 -0.997036 -0.971251 -0.957462 -0.949610 -0.916710 -0.881661 -0.856920 -0.851025 -0.780881 -0.779121 -0.723505 -0.712642 -0.701407 -0.695187 -0.675872 -0.675213 -0.672588 -0.641103 -0.636072 -0.615813 -0.558865 -0.552259 -0.548426 -0.546348 -0.540386 -0.529559 -0.525317 -0.510137 -0.496460 -0.481322 -0.478547 -0.464486 -0.459907 -0.453881 -0.448490 -0.439053 -0.432074 -0.428694 -0.422121 -0.417886 -0.416631 -0.414866 -0.408169 -0.405317 -0.396992 -0.395199 -0.389768 -0.380957 -0.379574 -0.375480 -0.374596 -0.369043 -0.367573 -0.363069 -0.359985 -0.357951 -0.353496 -0.344114 -0.339945 -0.327516 -0.326707 -0.321255 -0.317509 -0.310832 -0.309859 -0.306398 -0.296802 -0.292622 -0.275574 -0.258932 -0.243407 -0.237122 -0.233332 -0.230340 -0.228267 -0.227694 -0.226430 -0.225593 -0.220010 -0.216569 -0.211975 -0.073666 -0.052732 -0.048938 -0.042813 -0.040489 -0.038760 -0.033095 -0.000141 0.040396 0.052084 0.062502 0.070072 0.072343 0.076258 0.088043 0.090238 0.090863 0.096112 0.098844 0.101735 0.105057 0.109903 0.113145 0.120342 0.123100 0.124350 0.127005 0.133038 0.136930 0.140843 0.141925 0.146565 0.147809 0.151442 0.153054 0.158538 0.160465 0.161361 0.161874 0.167584 0.173933 0.177575 0.182921 0.185104 0.186868 0.190220 0.195469 0.199672 0.212291 0.216121 0.222774 0.224511 0.231348 0.235226 0.237966 0.246122 0.253082 0.254165 0.256605 0.265870 0.269726 0.273821 0.277618 0.282935 0.284249 0.287362 0.291645 0.294857 0.296892 0.304203 0.312508 0.315383 0.320115 0.327199 0.331706 0.333715 0.338215 0.343450 0.347012 0.348900 0.352416 0.354630 0.358668 0.362460 0.371153 0.374229 0.378133 0.379046 0.382971 0.388345 0.394075 0.395533 0.400164 0.402170 0.406172 0.408868 0.415186 0.416778 0.420191 0.425224 0.432551 0.434807 0.440488 0.452563 0.457388 0.462265 0.465866 0.472857 0.474260 0.477381 0.481106 0.488192 0.493238 0.497190 0.500821 0.506086 0.517684 0.522529 0.528754 0.535700 0.553078 0.555267 0.584129 0.599028 0.604090 0.605606 0.607651 0.615258 0.617512 0.626057 0.633383 0.636393 0.640706 0.649086 0.652407 0.669680 0.672135 0.680666 0.689994 0.700166 0.719398 0.724925 0.728764 0.748522 0.758847 0.766279 0.772799 0.780237 0.793467 0.803969 0.808686 0.822602 0.826692 0.831167 0.833713 0.842229 0.856024 0.864475 0.867531 0.872687 0.877511 0.888260 0.890958 0.904697 0.913305 0.930523 0.939188 0.942893 0.950527 0.954008 0.962031 0.972748 0.976081 0.995202 1.009032 1.014199 1.019086 1.036690 1.037657 1.063346 1.080453 1.086653 1.090686 1.097382 1.107931 1.113850 1.123612 1.126377 1.132789 1.144348 1.167799 1.175448 1.182877 1.187831 1.229697 1.246706 1.250914 1.261855 1.278787 1.305651 1.320992 1.328955 1.347569 1.363735 1.377108 1.438048 1.460548 1.482118 1.530855 1.542338 1.643806 1.659169 1.695190 1.706777 1.724876 1.759557 22.297489 22.303963 22.362376 22.369797 22.414121 22.418270 22.519722 22.524729 22.533380 22.552114 22.561828 22.583243 22.590454 22.594512 22.597153 22.613282 22.653309 22.658022 22.671469 22.680700 22.773364 22.790506 31.479275 31.486335 31.490688 41.487703 41.515699 41.530149 41.531688 41.551723 41.559958</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="360">29.115611 29.116275 29.117007 29.117883 29.117817 29.117762 22.046688 22.044866 22.045274 15.957127 15.959544 15.957839 15.957893 15.956413 15.957849 15.955969 15.958008 15.956877 15.956979 15.955316 15.955415 15.956227 15.955004 15.955542 15.955539 15.955910 15.955869 15.955792 15.954496 15.954761 15.955440 2.489268 2.400928 2.376339 2.455471 2.814712 2.754448 2.079980 2.140260 2.124034 1.502823 1.502562 1.604646 1.604781 1.605679 1.659755 1.607825 1.608031 1.659047 1.669297 1.680150 1.695876 1.707483 1.627107 1.430435 1.507286 1.629478 1.495948 1.565258 1.545932 1.572498 1.512540 1.340138 1.187541 1.101335 1.392825 1.424113 1.300622 1.403561 1.604659 1.597702 1.419044 1.421556 1.566039 1.465648 1.632133 1.300095 1.559614 1.554795 1.552493 1.911993 1.240730 1.264795 1.396350 1.610390 1.429999 1.496422 1.585431 1.799830 2.048954 1.568666 1.391127 1.126035 1.443796 1.681994 1.477479 1.615716 1.652045 1.454701 1.688276 2.248762 2.295456 2.210651 2.112884 1.943813 1.510893 1.481984 1.681614 1.276972 1.781687 1.947730 2.182524 2.189046 2.330275 1.577507 1.544348 2.102399 1.386906 1.433379 2.072012 2.389162 1.977525 1.953583 1.674414 1.522446 1.567460 1.576295 1.549978 1.497183 1.452552 1.308001 1.405112 1.322049 1.475556 1.406545 1.241454 1.518253 1.280069 1.219758 1.293397 1.555881 1.245797 1.401054 1.284919 1.239998 1.386302 1.393165 1.324244 1.330508 1.464046 1.520340 1.467515 1.275060 1.363296 1.644331 1.380214 1.693368 1.468142 1.796672 1.865062 1.557535 1.377398 1.729418 1.327759 1.348740 1.446629 1.540320 1.309647 1.525221 1.635912 1.377527 1.599219 1.463111 1.465667 1.458271 1.489763 1.663961 1.451261 1.781509 1.422460 1.572936 1.727651 2.006895 1.695951 1.562371 1.525180 1.820665 1.912885 1.916007 1.874820 2.070885 1.671370 1.744869 1.972895 1.808178 2.062061 1.761513 1.794880 1.963388 2.448530 2.024759 1.797371 2.117386 1.843135 1.880788 2.009227 1.947981 2.000599 1.768476 2.107033 2.088524 1.942994 1.956953 1.971622 1.785647 2.029613 1.872580 2.316224 2.216851 2.293233 2.018503 2.411886 1.943975 2.253846 2.094329 2.552705 1.996103 2.664703 2.202224 2.527796 2.105423 2.236390 2.072397 2.141397 2.298305 2.167402 2.414286 2.224407 2.383450 2.422326 2.426191 2.701770 2.629680 2.411782 2.396024 2.161731 2.375019 2.593858 2.105172 2.051701 2.204331 2.127295 2.416530 2.425364 2.757219 2.493142 2.573058 2.551350 2.577032 2.626613 2.652879 2.588621 2.639053 2.681360 2.643077 2.730527 2.687418 2.728404 2.733088 2.706391 2.763549 2.747131 2.817721 2.774033 2.743878 2.774245 2.785785 2.903865 2.885607 2.915081 2.867213 2.974589 2.841006 2.878501 2.912188 2.912476 2.957949 2.870428 2.917296 2.886060 2.932164 3.008618 2.800304 2.813276 2.764454 2.863220 2.697087 2.668951 2.661298 2.721305 2.736621 2.792330 2.881639 2.671381 2.828199 2.886237 2.687078 2.770011 2.821475 2.981259 2.914663 2.920030 2.841235 2.814799 2.755476 3.176179 2.867259 2.912889 3.757411 3.524994 2.988552 3.118088 3.535539 5.108032 5.117548 5.121399 5.132105 5.182680 5.211476 57.408680 57.408749 57.407832 57.395991 57.406246 57.402831 57.408464 57.407165 57.389145 57.406600 57.406350 57.395019 57.394212 57.390457 57.397867 57.391090 57.386622 57.388831 57.395422 57.395642 57.381147 57.382476 80.072484 80.074163 80.072682 105.849127 105.843372 105.846075 105.845009 105.844897 105.843899</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.460163053220D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT21883.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-21T08:43:55.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="56">O O O O O O N N N C C 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 H H H H H H H</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
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                           <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>
                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">54  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">55  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">56  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>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="360">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="360">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="360">1.13245 0.85922 0.95529 0.89643 1.11788 1.15521 1.12871 0.33453 0.37064 0.30966 1.13251 0.85922 0.96963 0.87064 1.17018 1.09685 1.11155 0.40524 0.39948 0.28848 1.13241 0.85929 0.95011 0.89521 1.04242 1.20464 1.16411 0.25479 0.41725 0.37225 1.13254 0.85914 0.97745 0.85410 1.14067 1.11401 1.11861 0.40208 0.26042 0.37086 1.13250 0.85922 0.96748 0.87495 1.29273 1.05093 1.03667 0.46637 0.38370 0.25296 1.13251 0.85921 0.96991 0.85812 1.22431 1.12574 1.03661 0.42252 0.41690 0.26439 1.15920 0.83109 0.82237 0.68822 1.03533 1.09581 0.94140 0.17180 0.31966 0.06451 1.15915 0.83113 0.82634 0.70531 0.96081 1.14021 1.01662 0.11537 0.43082 0.18331 1.15907 0.83126 0.82108 0.69312 0.96924 1.14761 1.01892 0.12537 0.39588 0.20844 1.17425 0.81419 0.73063 0.71494 0.93007 0.88352 0.84965 0.18446 0.10779 0.10761 1.17421 0.81416 0.72717 0.68464 0.80522 0.94925 0.91849 0.07657 0.18975 0.10777 1.17454 0.81416 0.78924 0.22932 0.81623 0.77257 0.89153 0.07580 0.12425 0.06835 1.17424 0.81434 0.73346 0.71185 0.92593 0.95230 0.81495 0.18379 0.19941 0.11433 1.17467 0.81399 0.81118 0.22132 0.76502 0.89956 0.76672 0.10824 0.04134 0.08822 1.17443 0.81404 0.74546 0.71404 0.86780 0.78198 0.93581 0.10114 0.14407 0.19692 1.17438 0.81403 0.75527 0.37558 0.87717 0.86909 0.84833 -0.11651 -0.04251 0.00182 1.17454 0.81417 0.79103 0.24343 0.88809 0.75336 0.83959 0.07032 0.13933 0.04882 1.17424 0.81423 0.72862 0.67753 0.81707 0.93172 0.91716 0.07366 0.18655 0.14991 1.17440 0.81403 0.75883 0.37215 0.77799 0.89749 0.91012 0.21866 -0.16828 -0.21395 1.17440 0.81408 0.74199 0.71351 0.71829 0.91335 0.96278 0.09088 0.11722 0.22969 1.17440 0.81400 0.75522 0.56455 0.89575 0.86301 0.84839 0.03455 0.16610 0.23636 1.17441 0.81405 0.75496 0.55448 0.91924 0.85326 0.83165 0.15040 0.19145 0.14773 1.17442 0.81410 0.75680 0.53341 0.91657 0.85720 0.83004 0.10094 0.14033 0.10543 1.17442 0.81414 0.75560 0.52171 0.89655 0.86034 0.84762 -0.00934 0.16973 0.19958 1.17441 0.81403 0.75538 0.56414 0.74613 0.94424 0.91442 0.23044 0.13181 0.09012 1.17441 0.81406 0.75460 0.55025 0.75871 0.91610 0.93027 0.24710 0.03809 0.20273 1.17452 0.81439 0.80088 0.13289 0.84572 0.78870 0.83498 0.06767 0.12901 0.09172 1.17444 0.81411 0.75796 0.54551 0.92309 0.83992 0.83386 0.11835 0.07640 0.14884 1.17442 0.81415 0.75515 0.52491 0.75779 0.91286 0.93342 0.25158 -0.03984 0.15527 1.17442 0.81416 0.75591 0.52045 0.75862 0.93072 0.91432 0.23871 0.09731 0.01805 1.17443 0.81417 0.75605 0.53392 0.75494 0.93412 0.91013 0.24015 0.11576 0.00773 0.50833 0.23641 0.51179 0.22562 0.50189 0.18504 0.50741 0.24121 0.51069 0.26252 0.50345 0.21621 0.50793 0.22790 0.47597 0.17205 0.50977 0.25238 0.51320 0.25164 0.50826 0.23580 0.50568 0.23243 0.51522 0.26425 0.50814 0.24870 0.51101 0.22062 0.51458 0.23962 0.47660 0.16607 0.51366 0.24084 0.51580 0.25687 0.51085 0.21225 0.51564 0.25001 0.51394 0.23777 0.51569 0.25377 0.51589 0.25634 0.51579 0.25385</matrix>
                  </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="56">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="56">O O O O O O N N N C C 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 H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="56">-0.260020 -0.303773 -0.292480 -0.229888 -0.317526 -0.310237 -0.129389 -0.369057 -0.369999 -0.497099 -0.447222 0.244021 -0.624594 0.309742 -0.475706 0.443353 0.237315 -0.470674 0.458565 -0.476198 -0.352334 -0.391632 -0.229243 -0.230356 -0.365109 -0.386339 0.319518 -0.232471 -0.239717 -0.222674 -0.241402 0.255264 0.262591 0.313066 0.251376 0.226788 0.280338 0.264167 0.351978 0.237852 0.235161 0.255940 0.261885 0.220535 0.243159 0.268375 0.245804 0.357323 0.245497 0.227329 0.276899 0.234351 0.248287 0.230539 0.227766 0.230356</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">1.35512516e+00 -5.65797661e-01 4.21219069e-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">3.4444 -1.4381 1.0706</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.8831</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-158.2117 -177.0405 -183.9265</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">14.4840 -1.5466 3.0699</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">14.8479 -3.9809 -10.8669 14.4840 -1.5466 3.0699</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">168.5669 -39.0949 8.7889 -13.8362 19.1169 41.6153 -11.0212 -52.0402 6.5871 -15.4649</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-13734.7780 -4577.3189 -1709.3008 -67.8236 43.3442 -257.7879 160.3248 411.0202 97.0029 -3290.8635 -2554.7224 -1128.5709 21.3013 189.6914 -159.5358</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">-1467.1455575</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.307E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.016E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">11.0390286,-2.9597342,-8.0792944,10.7684734,-1.14983,2.2824028</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C22H25N3O6)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.3551252 -0.5657977 0.4212191</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="3.81515235"
                        y3="-0.72255078"
                        z3="1.33474934">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000032700 0.000006755 0.000026427</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000030951 0.000013208 -0.000031396</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000003144 -0.000072625 0.000034836</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000009450 -0.000020832 -0.000019264</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000026877 -0.000020900 0.000063241</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000016994 0.000004836 -0.000013982</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000059143 0.000036524 -0.000018971</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000042635 -0.000028051 -0.000037289</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000011355 0.000018955 -0.000060428</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000000946 -0.000031148 0.000019375</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000007489 -0.000010409 0.000009645</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000008980 0.000006924 0.000028117</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000024379 0.000000246 -0.000009223</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000042001 0.000013893 0.000019362</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000016816 -0.000009030 -0.000004229</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000004487 0.000018975 0.000033206</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000051087 0.000046096 -0.000047046</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000014929 0.000002001 0.000039655</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000019016 -0.000005987 -0.000005971</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000048141 0.000051528 0.000041579</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000002875 0.000010818 -0.000021989</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000021388 -0.000002338 0.000014714</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000004280 0.000010786 0.000022547</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000020117 -0.000017231 -0.000027328</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000008341 0.000011952 0.000005092</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000008616 -0.000016687 0.000008823</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000043089 0.000046902 -0.000013134</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000002560 0.000003612 -0.000006485</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000016502 -0.000007456 -0.000011607</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000002723 -0.000014103 0.000011177</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000003302 -0.000004358 -0.000011902</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000005168 0.000003874 0.000002107</array>
                     </property>
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                  <bond atomRefs2="a3 a20" order="S"/>
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                  <bond atomRefs2="a7 a13" order="S"/>
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                  <bond atomRefs2="a10 a32" order="S"/>
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                  <bond atomRefs2="a15 a40" order="S"/>
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                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a54" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a55" order="S"/>
                  <bond atomRefs2="a31 a56" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">402.2518999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H25N3O6/c1-25(14-21(28)30-15-17-8-4-2-5-9-17)20(27)13-23-19(26)12-24-22(29)31-16-18-10-6-3-7-11-18/h2-11,23-24H,12-16H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,28,31,23,24,29,30,21,22,25,26,18,11,10,15,20,16,19,17,12,14,27,8,9,7,5,2,4,6,1,3/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.3,18.3,19.3,20.3,21.3,22.3,26.1,27.1,28.1,29.1/rA:56OO1OO1O1O1NNNCCC3CC3CC3C3CC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s8;s2s7s11;s7;s1s4s10;s1;s15;s5s8;s9s17;;s3s19;s16;s16;s21;s22;s19;s19;s3s6s9;s23s24;s25;s26;s29s30;s10;s10;s11;s11;s13;s13;s13;s8;s15;s15;s18;s18;s20;s20;s21;s22;s9;s23;s24;s25;s26;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000297844</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">162</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C22H25N3O6)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
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                        id="a1"
                        x3="3.81515"
                        y3="-0.72255"
                        z3="1.33475"/>
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                        id="a2"
                        x3="3.0346"
                        y3="2.21835"
                        z3="-2.46132"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.82176"
                        y3="1.54411"
                        z3="1.35192"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.92242"
                        y3="-1.92372"
                        z3="-0.34474"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.6860"
                        y3="2.20021"
                        z3="1.76592"/>
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                        id="a6"
                        x3="-3.49592"
                        y3="2.53956"
                        z3="-0.77217"/>
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                        id="a7"
                        x3="4.71128"
                        y3="1.04725"
                        z3="-1.34217"/>
                  <atom elementType="N"
                        id="a8"
                        x3="1.58311"
                        y3="2.72904"
                        z3="-0.31627"/>
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                        id="a9"
                        x3="-1.84731"
                        y3="2.56719"
                        z3="0.89671"/>
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                        id="a10"
                        x3="5.29179"
                        y3="0.51585"
                        z3="-0.09206"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.90395"
                        y3="2.17392"
                        z3="-0.02375"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.55631"
                        y3="1.80985"
                        z3="-1.37338"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.33565"
                        y3="0.6085"
                        z3="-2.60883"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.6867"
                        y3="-0.85534"
                        z3="0.26265"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.0300"
                        y3="-1.95374"
                        z3="1.76053"/>
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                        id="a16"
                        x3="1.71753"
                        y3="-2.0553"
                        z3="1.01918"/>
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                        id="a17"
                        x3="0.55486"
                        y3="2.65973"
                        z3="0.5837"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.80476"
                        y3="3.18287"
                        z3="0.08293"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.06397"
                        y3="-0.3221"
                        z3="0.25848"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.16084"
                        y3="1.05231"
                        z3="0.88818"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.64626"
                        y3="-1.17734"
                        z3="1.33343"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.53701"
                        y3="-3.04284"
                        z3="0.01772"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.59011"
                        y3="-1.29495"
                        z3="0.66161"/>
                  <atom elementType="C"
                        id="a24"
                        x3="0.29719"
                        y3="-3.16242"
                        z3="-0.6504"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.80331"
                        y3="-0.46018"
                        z3="-1.13044"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-5.2316"
                        y3="-1.48811"
                        z3="1.04832"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-3.0774"
                        y3="2.25184"
                        z3="0.38322"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-0.77002"
                        y3="-2.29257"
                        z3="-0.32644"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-4.7117"
                        y3="-1.74326"
                        z3="-1.71479"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-5.13934"
                        y3="-2.77186"
                        z3="0.46539"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-4.88043"
                        y3="-2.90183"
                        z3="-0.91928"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.3760"
                        y3="0.38063"
                        z3="-0.24771"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.14343"
                        y3="1.21563"
                        z3="0.74371"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.79349"
                        y3="1.29789"
                        z3="0.63902"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.53897"
                        y3="2.90945"
                        z3="0.5139"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.36895"
                        y3="0.99573"
                        z3="-2.68108"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.73768"
                        y3="1.00603"
                        z3="-3.44197"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.35628"
                        y3="-0.49465"
                        z3="-2.6576"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.43775"
                        y3="2.97894"
                        z3="-1.30435"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.67207"
                        y3="-2.83449"
                        z3="1.59107"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.89181"
                        y3="-1.76946"
                        z3="2.83716"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.81822"
                        y3="4.28948"
                        z3="0.16951"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.97684"
                        y3="2.93692"
                        z3="-0.98021"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.7531"
                        y3="1.0363"
                        z3="1.8168"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.56888"
                        y3="1.79472"
                        z3="0.18083"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.78143"
                        y3="-0.38884"
                        z3="2.08369"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.36896"
                        y3="-3.70881"
                        z3="-0.23983"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-1.56822"
                        y3="2.24073"
                        z3="1.82763"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.4150"
                        y3="-0.61778"
                        z3="0.91011"/>
                  <atom elementType="H"
                        id="a50"
                        x3="0.16418"
                        y3="-3.93124"
                        z3="-1.41974"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-4.66119"
                        y3="0.44161"
                        z3="-1.73644"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-5.4327"
                        y3="-1.38851"
                        z3="2.12221"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-1.73649"
                        y3="-2.38557"
                        z3="-0.83442"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-4.51644"
                        y3="-1.83958"
                        z3="-2.78884"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-5.27188"
                        y3="-3.66566"
                        z3="1.08516"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-4.8161"
                        y3="-3.89682"
                        z3="-1.37453"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a39" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a48" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a54" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a55" order="S"/>
                  <bond atomRefs2="a31 a56" order="S"/>
               </bondArray>
               <formula concise="C22H25N3O6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">402.2518999999997</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/C22H25N3O6/c1-25(14-21(28)30-15-17-8-4-2-5-9-17)20(27)13-23-19(26)12-24-22(29)31-16-18-10-6-3-7-11-18/h2-11,23-24H,12-16H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,28,31,23,24,29,30,21,22,25,26,18,11,10,15,20,16,19,17,12,14,27,8,9,7,5,2,4,6,1,3/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.3,18.3,19.3,20.3,21.3,22.3,26.1,27.1,28.1,29.1/rA:56OO1OO1O1O1NNNCCC3CC3CC3C3CC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s8;s2s7s11;s7;s1s4s10;s1;s15;s5s8;s9s17;;s3s19;s16;s16;s21;s22;s19;s19;s3s6s9;s23s24;s25;s26;s29s30;s10;s10;s11;s11;s13;s13;s13;s8;s15;s15;s18;s18;s20;s20;s21;s22;s9;s23;s24;s25;s26;s28;s29;s30;s31;/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-32120.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=000297844-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">000297844</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">16 16 16 16 16 16 14 14 14 12 12 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 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 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="56">0 0 0 0 0 0 2 2 2 0 0 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 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000165 0.000041 0.071172 0.023171</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">-1.946817e-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">3034.9632246933</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">360</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">844</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">360</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">113</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">113</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">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</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.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C22H25N3O6</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="3.603876"
                                 y3="1.114349"
                                 z3="-1.552874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.278499"
                                 y3="-1.98732"
                                 z3="2.181037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.845538"
                                 y3="-1.680631"
                                 z3="-1.159488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.735819"
                                 y3="2.338931"
                                 z3="0.092917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.659006"
                                 y3="-2.006256"
                                 z3="-1.883897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-3.312662"
                                 y3="-2.714459"
                                 z3="0.903533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="4.793771"
                                 y3="-0.668285"
                                 z3="0.99811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="1.726068"
                                 y3="-2.533519"
                                 z3="0.116935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-1.780268"
                                 y3="-2.576034"
                                 z3="-0.867469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.252643"
                                 y3="-0.059986"
                                 z3="-0.267427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.983804"
                                 y3="-1.878574"
                                 z3="-0.240143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.697936"
                                 y3="-1.510579"
                                 z3="1.07675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.469468"
                                 y3="-0.225285"
                                 z3="2.236636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.533537"
                                 y3="1.275485"
                                 z3="-0.534839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.710334"
                                 y3="2.299748"
                                 z3="-1.884502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.446037"
                                 y3="2.286612"
                                 z3="-1.057529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.638083"
                                 y3="-2.509333"
                                 z3="-0.712371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.64662"
                                 y3="-3.141386"
                                 z3="-0.144001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.136527"
                                 y3="0.060024"
                                 z3="0.075386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.181264"
                                 y3="-1.29815"
                                 z3="-0.594141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.418468"
                                 y3="1.345592"
                                 z3="-1.332791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.265591"
                                 y3="3.228373"
                                 z3="-0.012886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.775766"
                                 y3="1.35589"
                                 z3="-0.57948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.067537"
                                 y3="3.240503"
                                 z3="0.737023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.794348"
                                 y3="0.174045"
                                 z3="1.448714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.435046"
                                 y3="1.234734"
                                 z3="-0.661153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-2.992203"
                                 y3="-2.363348"
                                 z3="-0.265607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-0.957183"
                                 y3="2.308148"
                                 z3="0.452091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.751652"
                                 y3="1.442154"
                                 z3="2.070169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-5.391845"
                                 y3="2.503603"
                                 z3="-0.041128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-5.051137"
                                 y3="2.609538"
                                 z3="1.327789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.333077"
                                 y3="0.146158"
                                 z3="-0.176939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.097117"
                                 y3="-0.742894"
                                 z3="-1.115758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.770338"
                                 y3="-0.992831"
                                 z3="-0.863674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.63031"
                                 y3="-2.551205"
                                 z3="-0.842573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.529214"
                                 y3="-0.541123"
                                 z3="2.229065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.956471"
                                 y3="-0.688738"
                                 z3="3.092067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.418233"
                                 y3="0.874618"
                                 z3="2.322238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.663871"
                                 y3="-2.822716"
                                 z3="1.103032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.300852"
                                 y3="3.21783"
                                 z3="-1.72605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.513914"
                                 y3="2.138829"
                                 z3="-2.955817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.590513"
                                 y3="-4.243095"
                                 z3="-0.267893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.764156"
                                 y3="-2.940321"
                                 z3="0.93587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.833499"
                                 y3="-1.295672"
                                 z3="-1.481797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.490085"
                                 y3="-2.088364"
                                 z3="0.111707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.556895"
                                 y3="0.591524"
                                 z3="-2.117084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.065569"
                                 y3="3.942949"
                                 z3="0.213798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.586365"
                                 y3="-2.202844"
                                 z3="-1.802456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.567359"
                                 y3="0.630358"
                                 z3="-0.797985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-0.066142"
                                 y3="3.974526"
                                 z3="1.539517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-4.551377"
                                 y3="-0.733445"
                                 z3="2.012699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-5.699672"
                                 y3="1.153748"
                                 z3="-1.722761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-1.89193"
                                 y3="2.317777"
                                 z3="1.023859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-4.492611"
                                 y3="1.519455"
                                 z3="3.132206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-5.625645"
                                 y3="3.404213"
                                 z3="-0.619735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-5.024567"
                                 y3="3.592387"
                                 z3="1.812241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a39" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a48" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a23 a28" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a26 a52" order="S"/>
                           <bond atomRefs2="a28 a53" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a54" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a55" order="S"/>
                           <bond atomRefs2="a31 a56" order="S"/>
                        </bondArray>
                        <formula concise="C22H25N3O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">402.2518999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H25N3O6/c1-25(14-21(28)30-15-17-8-4-2-5-9-17)20(27)13-23-19(26)12-24-22(29)31-16-18-10-6-3-7-11-18/h2-11,23-24H,12-16H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,28,31,23,24,29,30,21,22,25,26,18,11,10,15,20,16,19,17,12,14,27,8,9,7,5,2,4,6,1,3/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.3,18.3,19.3,20.3,21.3,22.3,26.1,27.1,28.1,29.1/rA:56OO1OO1O1O1NNNCCC3CC3CC3C3CC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s8;s2s7s11;s7;s1s4s10;s1;s15;s5s8;s9s17;;s3s19;s16;s16;s21;s22;s19;s19;s3s6s9;s23s24;s25;s26;s29s30;s10;s10;s11;s11;s13;s13;s13;s8;s15;s15;s18;s18;s20;s20;s21;s22;s9;s23;s24;s25;s26;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2135127 0.0809944 0.0679795</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= 27966 NPrTT= 143571 LenC2= 22363 LenP2D= 66047.</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= 360 RedAO= T EigKep= 1.03D-03 NBF= 360</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360</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= 345 345 345 345 345 MxSgAt= 56 MxSgA2= 56.</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">-1466.54416630860</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1466.14342665585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.400739652750</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1466.91619693170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.772770275851</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1466.91610231654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000094615156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1467.03964468400</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.123542367454</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1467.14157070470</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.101926020704</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1467.14488051205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003309807352</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1467.14531238773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000431875676</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1467.14540650979</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000094122062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1467.14548954067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000083030882</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1467.14549011274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000572069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1467.14548691862</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003194117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1467.14550101988</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014101254</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1467.14550143078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000410902</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1467.14550145333</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022547</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1467.14550145418</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000857</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1467.14550145434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1467.14550145433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</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">-1467.14550145</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">1.460163297968e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.496196425771e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.533924401656e+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=      412378 IEndB=      412378 NGot=   939524096 MDV=   939258319</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939258319 LenY=   939128278</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=    56.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     57 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=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111</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= 939523172 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= 660000000 NMat= 171 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= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 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 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 0 Test12= 2.79D-14 1.00D-09 XBig12= 4.42D+02 6.22D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 168 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 1 Test12= 2.79D-14 1.00D-09 XBig12= 2.41D+02 3.29D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 2 Test12= 2.79D-14 1.00D-09 XBig12= 7.43D-01 5.20D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 3 Test12= 2.79D-14 1.00D-09 XBig12= 3.93D-04 9.92D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 4 Test12= 2.79D-14 1.00D-09 XBig12= 3.96D-08 1.52D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 2.79D-14 1.00D-09 XBig12= 4.17D-12 1.67D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.79D-14 1.00D-09 XBig12= 1.93D-15 2.99D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.26D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 808 with 171 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 264.12 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">297.840 -0.110 260.120 4.166 9.014 234.409</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">452.271 30.084 476.656 -1.856 23.586 523.745</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">PT13031.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-21T09:38:32.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="113">-18.82552 -18.79190 -18.78189 -18.75524 -18.74595 -18.73948 -14.06238 -14.03718 -14.02531 -10.04901 -10.03831 -10.02172 -10.01302 -9.97564 -9.96815 -9.95587 -9.95192 -9.95121 -9.93535 -9.92042 -9.91614 -9.91036 -9.90980 -9.90946 -9.90912 -9.90815 -9.90774 -9.90637 -9.90535 -9.90426 -9.90412 -1.02476 -0.99703 -0.97125 -0.95748 -0.94961 -0.91671 -0.88166 -0.85693 -0.85103 -0.78087 -0.77912 -0.72350 -0.71264 -0.70140 -0.69518 -0.67587 -0.67520 -0.67259 -0.64110 -0.63607 -0.61581 -0.55887 -0.55226 -0.54842 -0.54634 -0.54039 -0.52956 -0.52531 -0.51014 -0.49646 -0.48132 -0.47854 -0.46448 -0.45990 -0.45388 -0.44849 -0.43906 -0.43208 -0.42869 -0.42212 -0.41788 -0.41663 -0.41486 -0.40817 -0.40532 -0.39699 -0.39519 -0.38977 -0.38095 -0.37957 -0.37548 -0.37459 -0.36904 -0.36757 -0.36306 -0.35998 -0.35795 -0.35350 -0.34412 -0.33995 -0.32751 -0.32670 -0.32126 -0.31751 -0.31083 -0.30985 -0.30639 -0.29680 -0.29262 -0.27558 -0.25893 -0.24340 -0.23713 -0.23334 -0.23034 -0.22826 -0.22769 -0.22642 -0.22559 -0.22001 -0.21657 -0.21198</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="247">-0.07365 -0.05273 -0.04894 -0.04283 -0.04048 -0.03875 -0.03311 -0.00014 0.04040 0.05209 0.06250 0.07007 0.07235 0.07626 0.08804 0.09024 0.09085 0.09611 0.09884 0.10174 0.10506 0.10990 0.11314 0.12035 0.12309 0.12435 0.12700 0.13303 0.13693 0.14084 0.14193 0.14655 0.14782 0.15144 0.15305 0.15854 0.16045 0.16137 0.16187 0.16757 0.17393 0.17757 0.18291 0.18509 0.18688 0.19022 0.19546 0.19965 0.21223 0.21611 0.22275 0.22453 0.23136 0.23523 0.23796 0.24613 0.25308 0.25414 0.25660 0.26588 0.26973 0.27383 0.27759 0.28292 0.28422 0.28736 0.29164 0.29486 0.29687 0.30419 0.31250 0.31538 0.32013 0.32719 0.33170 0.33375 0.33823 0.34343 0.34700 0.34891 0.35242 0.35461 0.35866 0.36246 0.37116 0.37425 0.37812 0.37902 0.38296 0.38836 0.39413 0.39553 0.40018 0.40216 0.40615 0.40887 0.41520 0.41681 0.42020 0.42523 0.43258 0.43483 0.44051 0.45260 0.45740 0.46225 0.46588 0.47288 0.47426 0.47738 0.48110 0.48821 0.49324 0.49717 0.50083 0.50611 0.51767 0.52253 0.52874 0.53569 0.55309 0.55527 0.58414 0.59903 0.60410 0.60562 0.60765 0.61526 0.61752 0.62607 0.63340 0.63643 0.64066 0.64909 0.65240 0.66972 0.67217 0.68067 0.69003 0.70018 0.71937 0.72493 0.72876 0.74851 0.75880 0.76626 0.77278 0.78022 0.79348 0.80393 0.80866 0.82258 0.82668 0.83116 0.83373 0.84220 0.85602 0.86448 0.86752 0.87269 0.87749 0.88826 0.89094 0.90468 0.91330 0.93053 0.93918 0.94289 0.95052 0.95400 0.96204 0.97275 0.97608 0.99521 1.00903 1.01419 1.01909 1.03669 1.03764 1.06336 1.08043 1.08666 1.09069 1.09737 1.10793 1.11384 1.12361 1.12639 1.13279 1.14436 1.16781 1.17545 1.18288 1.18784 1.22971 1.24672 1.25092 1.26186 1.27877 1.30564 1.32097 1.32894 1.34752 1.36372 1.37711 1.43801 1.46054 1.48211 1.53086 1.54233 1.64381 1.65919 1.69519 1.70673 1.72486 1.75956 22.29749 22.30398 22.36239 22.36980 22.41410 22.41826 22.51973 22.52473 22.53338 22.55211 22.56184 22.58325 22.59046 22.59451 22.59716 22.61327 22.65331 22.65804 22.67147 22.68072 22.77337 22.79052 31.47928 31.48633 31.49067 41.48770 41.51570 41.53015 41.53169 41.55173 41.55993</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="56">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="56">O O O O O O N N N C C 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 H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="56">-0.260058 -0.303753 -0.292509 -0.229946 -0.317319 -0.310284 -0.129476 -0.368938 -0.370018 -0.497114 -0.447347 0.244118 -0.624606 0.309936 -0.475785 0.443571 0.236862 -0.470558 0.458436 -0.476016 -0.352699 -0.391478 -0.229298 -0.230329 -0.365107 -0.386201 0.319539 -0.232530 -0.239684 -0.222698 -0.241387 0.255255 0.262545 0.313055 0.251423 0.226790 0.280348 0.264157 0.352002 0.237872 0.235166 0.255899 0.261885 0.220509 0.243112 0.268450 0.245841 0.357363 0.245560 0.227335 0.276912 0.234261 0.248299 0.230531 0.227756 0.230350</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="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">O O O O O O N N N C C 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="31">-0.260058 -0.303753 -0.292509 -0.229946 -0.317319 -0.310284 -0.129476 -0.016936 -0.012655 0.020687 0.117131 0.244118 0.146690 0.309936 -0.002748 0.443571 0.236862 0.047226 0.458436 -0.012395 -0.084249 -0.145637 0.016261 -0.002995 -0.088195 -0.151940 0.319539 0.015769 -0.009153 0.005058 -0.011037</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">1.28248995e+00 6.71482362e-01 -4.87296516e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.97840023e+02 -1.10180599e-01 2.60119541e+02 4.16594019e+00 9.01424116e+00 2.34408519e+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">-8.4704 -5.3401 -1.5018 -0.0008 0.0002 0.0004 10.2773 12.9810 21.4082</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="162">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
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                        x3="0.297189"
                        y3="-3.16242"
                        z3="-0.650402"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.803308"
                        y3="-0.460183"
                        z3="-1.130444"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-5.231595"
                        y3="-1.488114"
                        z3="1.048322"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-3.077402"
                        y3="2.251836"
                        z3="0.383223"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-0.770019"
                        y3="-2.29257"
                        z3="-0.326439"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-4.711701"
                        y3="-1.743257"
                        z3="-1.714788"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-5.139341"
                        y3="-2.771862"
                        z3="0.465393"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-4.880431"
                        y3="-2.901832"
                        z3="-0.919277"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.376001"
                        y3="0.380626"
                        z3="-0.247712"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.143428"
                        y3="1.215631"
                        z3="0.743713"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.793494"
                        y3="1.297886"
                        z3="0.63902"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.538966"
                        y3="2.909452"
                        z3="0.513904"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.368948"
                        y3="0.995734"
                        z3="-2.681079"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.737685"
                        y3="1.006031"
                        z3="-3.44197"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.356282"
                        y3="-0.494648"
                        z3="-2.657597"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.437753"
                        y3="2.978942"
                        z3="-1.304352"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.672072"
                        y3="-2.834487"
                        z3="1.591069"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.891811"
                        y3="-1.76946"
                        z3="2.837163"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.818215"
                        y3="4.289475"
                        z3="0.169511"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.976839"
                        y3="2.936918"
                        z3="-0.980205"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.753096"
                        y3="1.036298"
                        z3="1.8168"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.568883"
                        y3="1.794722"
                        z3="0.180826"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.781426"
                        y3="-0.388842"
                        z3="2.083692"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.368956"
                        y3="-3.708806"
                        z3="-0.239829"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-1.568223"
                        y3="2.240726"
                        z3="1.827626"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.414999"
                        y3="-0.617778"
                        z3="0.910111"/>
                  <atom elementType="H"
                        id="a50"
                        x3="0.164175"
                        y3="-3.931242"
                        z3="-1.419737"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-4.661188"
                        y3="0.441605"
                        z3="-1.73644"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-5.432703"
                        y3="-1.388512"
                        z3="2.122209"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-1.73649"
                        y3="-2.385571"
                        z3="-0.834422"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-4.516439"
                        y3="-1.839579"
                        z3="-2.788844"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-5.271877"
                        y3="-3.665659"
                        z3="1.085157"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-4.816102"
                        y3="-3.89682"
                        z3="-1.374526"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a39" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a48" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a54" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a55" order="S"/>
                  <bond atomRefs2="a31 a56" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">402.2518999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H25N3O6/c1-25(14-21(28)30-15-17-8-4-2-5-9-17)20(27)13-23-19(26)12-24-22(29)31-16-18-10-6-3-7-11-18/h2-11,23-24H,12-16H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,28,31,23,24,29,30,21,22,25,26,18,11,10,15,20,16,19,17,12,14,27,8,9,7,5,2,4,6,1,3/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.3,18.3,19.3,20.3,21.3,22.3,26.1,27.1,28.1,29.1/rA:56OO1OO1O1O1NNNCCC3CC3CC3C3CC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s8;s2s7s11;s7;s1s4s10;s1;s15;s5s8;s9s17;;s3s19;s16;s16;s21;s22;s19;s19;s3s6s9;s23s24;s25;s26;s29s30;s10;s10;s11;s11;s13;s13;s13;s8;s15;s15;s18;s18;s20;s20;s21;s22;s9;s23;s24;s25;s26;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
