<?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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000131497</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.5269"
                        y3="3.1895"
                        z3="-1.3512"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.4453"
                        y3="0.5666"
                        z3="-2.2491"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.4303"
                        y3="-0.5919"
                        z3="1.8197"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.9033"
                        y3="-4.3613"
                        z3="0.5273"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.1145"
                        y3="-2.9816"
                        z3="-1.2748"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.3658"
                        y3="1.3807"
                        z3="-0.0911"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.6439"
                        y3="1.3539"
                        z3="0.0548"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-3.1549"
                        y3="-1.8101"
                        z3="-0.1824"/>
                  <atom elementType="N"
                        id="a9"
                        x3="1.2191"
                        y3="-1.4079"
                        z3="-0.2060"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-1.8657"
                        y3="-3.1232"
                        z3="1.0569"/>
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                        id="a11"
                        x3="-2.6845"
                        y3="2.6238"
                        z3="-0.4457"/>
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                        id="a12"
                        x3="-2.9438"
                        y3="3.5506"
                        z3="0.7409"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.1008"
                        y3="2.5976"
                        z3="1.9212"/>
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                        id="a14"
                        x3="-3.7828"
                        y3="1.3836"
                        z3="1.3091"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.1836"
                        y3="2.4028"
                        z3="-0.6690"/>
                  <atom elementType="C"
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                        x3="-3.6685"
                        y3="0.4211"
                        z3="-1.0439"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.7600"
                        y3="0.9680"
                        z3="0.0124"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.2248"
                        y3="-0.8939"
                        z3="-0.5358"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.6375"
                        y3="1.9373"
                        z3="0.7925"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.8009"
                        y3="-0.4083"
                        z3="0.6604"/>
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                        id="a21"
                        x3="1.1761"
                        y3="-2.8181"
                        z3="0.1546"/>
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                        x3="0.0171"
                        y3="-3.5520"
                        z3="-0.5273"/>
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                        x3="-1.3102"
                        y3="-2.9685"
                        z3="-0.1932"/>
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                        x3="-2.1223"
                        y3="-2.1904"
                        z3="-0.9915"/>
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                        x3="3.0817"
                        y3="1.8414"
                        z3="0.3779"/>
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                        id="a26"
                        x3="-2.9760"
                        y3="-2.4179"
                        z3="1.0272"/>
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                        x3="2.4912"
                        y3="-3.3675"
                        z3="-0.2971"/>
                  <atom elementType="C"
                        id="a28"
                        x3="3.9225"
                        y3="0.9515"
                        z3="1.0317"/>
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                        x3="3.5516"
                        y3="2.6437"
                        z3="-0.6524"/>
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                        x3="5.2605"
                        y3="0.8624"
                        z3="0.6475"/>
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                        x3="4.8896"
                        y3="2.5544"
                        z3="-1.0366"/>
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                        x3="5.7440"
                        y3="1.6637"
                        z3="-0.3866"/>
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                        id="a33"
                        x3="-3.1046"
                        y3="3.0214"
                        z3="-1.3765"/>
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                        id="a34"
                        x3="-3.8858"
                        y3="4.0911"
                        z3="0.5870"/>
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                        id="a35"
                        x3="-2.1512"
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                        z3="0.9066"/>
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                        z3="2.3132"/>
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                        id="a37"
                        x3="-3.6777"
                        y3="3.0311"
                        z3="2.7430"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.4979"
                        y3="0.4541"
                        z3="1.8076"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.8734"
                        y3="1.4824"
                        z3="1.3327"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.0494"
                        y3="0.9264"
                        z3="-1.0440"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.2717"
                        y3="0.7944"
                        z3="0.6243"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.8833"
                        y3="-0.7595"
                        z3="0.3257"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.8092"
                        y3="-1.3710"
                        z3="-1.3304"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.5531"
                        y3="1.7790"
                        z3="1.8761"/>
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                        id="a45"
                        x3="1.3046"
                        y3="2.9725"
                        z3="0.6392"/>
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                        x3="1.1017"
                        y3="-2.8966"
                        z3="1.2455"/>
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                        id="a47"
                        x3="0.0268"
                        y3="-4.6090"
                        z3="-0.2325"/>
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                        x3="0.1544"
                        y3="-3.5400"
                        z3="-1.6170"/>
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                        id="a49"
                        x3="1.5181"
                        y3="-1.1627"
                        z3="-1.1457"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-2.0230"
                        y3="-1.8507"
                        z3="-2.0132"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-3.6695"
                        y3="-2.3019"
                        z3="1.8488"/>
                  <atom elementType="H"
                        id="a52"
                        x3="3.5576"
                        y3="0.3233"
                        z3="1.8392"/>
                  <atom elementType="H"
                        id="a53"
                        x3="2.8939"
                        y3="3.3386"
                        z3="-1.1669"/>
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                        id="a54"
                        x3="5.9256"
                        y3="0.1688"
                        z3="1.1535"/>
                  <atom elementType="H"
                        id="a55"
                        x3="5.2661"
                        y3="3.1777"
                        z3="-1.8424"/>
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                        id="a56"
                        x3="6.7857"
                        y3="1.5939"
                        z3="-0.6860"/>
                  <atom elementType="H"
                        id="a57"
                        x3="3.7651"
                        y3="-4.7365"
                        z3="0.2466"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a4 a57" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a41" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a49" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a53" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a55" order="S"/>
                  <bond atomRefs2="a32 a56" order="S"/>
               </bondArray>
               <formula concise="C 22 H 25 N 5 O 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">414.2658999999997</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/C22H25N5O5/c28-19-12-26-11-15(23-13-26)10-17(22(31)32)25-20(29)16(9-14-5-2-1-3-6-14)24-21(30)18-7-4-8-27(18)19/h1-3,5-6,11,13,16-18,24-25,31H,4,7-10,12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,30,31,13,28,29,12,14,19,22,24,18,26,25,23,17,21,11,16,20,15,27,10,7,9,8,6,2,3,1,4,5/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,11.3,13.3,14.3,15.3,19.3,20.3,21.3,22.3,23.2,28.1,29.1,30.1,32.1/rA:57O1O1O1OO1NNNNN2CCCCC3C3CCCC3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s6;s11;s12;s6s13;s1s7s11;s2s6;s7;s8s16;s17;s3s9s17;s9;s21;s10s22;s8s23;s19;s8s10;s4s5s21;s25;s25;s28;s29;s30s31;s11;s12;s12;s13;s13;s14;s14;s17;s7;s18;s18;s19;s19;s21;s22;s22;s9;s24;s26;s28;s29;s30;s31;s32;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25820.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=000131497.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000131497</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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="57">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="57">0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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="57">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="60">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 R58 R59 R60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 16 17 17 17 18 18 19 19 19 21 21 21 22 22 22 23 24 25 25 26 28 28 29 29 30 30 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">15 16 20 27 57 27 11 14 16 15 17 41 18 24 26 20 21 49 23 26 12 15 33 13 34 35 14 36 37 38 39 18 19 20 40 42 43 25 44 45 22 27 46 23 47 48 24 50 28 29 51 30 52 31 53 32 54 32 55 56</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="60">1.2311 1.2343 1.2309 1.3554 0.981 1.222 1.4612 1.461 1.3857 1.384 1.4566 1.0156 1.4522 1.3658 1.3655 1.3874 1.4562 1.0161 1.3767 1.3157 1.5278 1.5334 1.0959 1.5251 1.0969 1.0942 1.521 1.0962 1.0937 1.0925 1.0953 1.5155 1.5225 1.5218 1.0961 1.0926 1.0957 1.5056 1.0983 1.0982 1.532 1.4951 1.0962 1.4879 1.0974 1.0984 1.3792 1.0813 1.3879 1.3878 1.0814 1.3949 1.0862 1.3949 1.0864 1.3947 1.086 1.3949 1.0861 1.0861</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="107">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 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="107">27 11 11 14 15 15 17 18 18 24 20 20 21 23 6 6 6 12 12 15 11 11 11 13 13 34 12 12 12 14 14 36 6 6 6 13 13 38 1 1 7 2 2 6 7 7 7 19 19 20 8 8 8 16 16 42 17 17 17 25 25 44 3 3 9 9 9 9 22 22 27 21 21 21 23 23 47 10 10 22 8 8 23 19 19 28 8 8 10 4 4 5 25 25 30 25 25 31 28 28 32 29 29 32 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="107">4 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="107">57 14 16 16 17 41 41 24 26 26 21 49 49 26 12 15 33 15 33 33 13 34 35 34 35 35 14 36 37 36 37 37 13 38 39 38 39 39 7 11 11 6 18 18 19 20 40 20 40 40 16 42 43 42 43 43 25 44 45 44 45 45 9 17 17 22 27 46 27 46 46 23 47 48 47 48 48 22 24 24 23 50 50 28 29 29 10 51 51 5 21 21 30 52 52 31 53 53 32 54 54 32 55 55 31 56 56</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="107">111.9323 111.344 121.6075 126.7265 124.1547 118.0163 117.7848 126.0493 126.3636 107.5638 122.2897 119.4953 118.1231 105.0566 104.3861 111.6595 109.6354 111.5089 111.9946 107.6869 103.856 109.6148 113.7448 109.1525 112.1873 108.1755 103.5004 109.9769 112.8395 110.2427 112.472 107.7881 105.0277 111.1725 107.7596 112.2403 111.4555 109.0598 124.4797 120.7116 114.5045 123.3829 119.7367 116.7767 111.8337 104.6621 107.0126 110.0056 111.4568 111.6522 111.0122 109.2525 107.1401 112.261 109.2968 107.6927 111.7895 111.6815 110.7258 109.6458 108.203 104.4947 124.8532 121.862 113.1919 112.0887 104.7776 108.5282 110.7901 110.9343 109.5134 112.7725 109.5828 109.9863 108.9836 109.2686 106.0177 121.3178 110.5726 128.0638 105.0321 122.7996 132.0742 119.4865 119.4983 121.0152 111.6642 122.769 125.5582 124.2701 110.6776 125.0522 119.4912 121.1649 119.3438 119.4878 121.0912 119.4207 120.0026 119.9927 120.0047 120.0027 120.008 119.9893 120.0005 119.997 120.0025</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="107">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="165">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="165">57 57 14 14 14 16 16 16 11 11 11 16 16 16 11 11 14 14 17 17 41 41 15 15 15 41 41 41 24 24 24 26 26 26 18 18 26 26 18 18 24 24 21 21 49 49 20 20 20 49 49 49 26 26 23 23 6 6 6 15 15 15 33 33 33 6 6 12 12 33 33 11 11 11 34 34 34 35 35 35 12 12 12 36 36 36 37 37 37 2 2 2 6 6 6 7 7 7 20 20 20 40 40 40 7 7 19 19 40 40 17 17 44 44 45 45 9 9 9 27 27 27 46 46 46 9 9 22 22 46 46 21 21 47 47 48 48 10 10 22 22 19 19 29 29 19 19 28 28 25 25 52 52 25 25 53 53 28 28 54 54 29 29 55 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="165">4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="165">27 27 11 11 11 11 11 11 14 14 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 24 24 24 24 26 26 26 26 20 20 20 20 21 21 21 21 21 21 23 23 26 26 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 25 25 25 25 25 25 22 22 22 22 22 22 22 22 22 27 27 27 27 27 27 23 23 23 23 23 23 24 24 24 24 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="165">5 21 12 15 33 12 15 33 13 38 39 13 38 39 2 18 2 18 1 11 1 11 19 20 40 19 20 40 16 42 43 16 42 43 23 50 23 50 10 51 10 51 3 17 3 17 22 27 46 22 27 46 22 24 8 51 13 34 35 13 34 35 13 34 35 1 7 1 7 1 7 14 36 37 14 36 37 14 36 37 6 38 39 6 38 39 6 38 39 8 42 43 8 42 43 25 44 45 25 44 45 25 44 45 3 9 3 9 3 9 28 29 28 29 28 29 23 47 48 23 47 48 23 47 48 4 5 4 5 4 5 10 24 10 24 10 24 8 50 8 50 30 52 30 52 31 53 31 53 32 54 32 54 32 55 32 55 31 56 31 56 30 56 30 56</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="165">0.0324 179.9091 -11.3921 109.2141 -131.5263 162.5058 -76.8881 42.3716 -10.4079 -132.0254 108.5175 176.0777 54.4602 -64.997 -3.3604 172.9205 169.5437 -14.1754 -5.6797 -179.3608 176.7957 3.1146 75.0176 -165.9188 -47.3053 -107.4526 11.611 130.2246 -53.8219 -178.1553 65.4474 124.1985 -0.1349 -116.5322 175.0567 -1.8047 -3.2713 179.8673 -175.9397 3.0479 2.3816 -178.6309 4.1984 -172.3396 -179.3557 4.1062 104.3554 -135.4314 -18.5114 -72.137 48.0762 164.9962 175.9668 -1.7596 -0.3886 -179.3421 28.4483 -88.0799 150.6858 -92.2584 151.2134 29.9791 146.9865 30.4583 -90.776 157.52 -28.5376 -86.1305 87.8119 37.1129 -148.9447 -34.6623 83.1053 -156.5094 82.1895 -160.043 -39.6576 -157.9259 -40.1584 80.227 27.8437 148.7612 -88.5702 -89.7382 31.1793 153.8479 149.9366 -89.1459 33.5227 90.0638 -147.3276 -27.9045 -86.3599 36.2486 155.6718 -160.2739 76.4569 -39.5461 83.8735 -39.3957 -155.3987 -40.5292 -163.7984 80.1987 -59.9293 116.7259 60.3606 -122.9842 -175.3497 1.3055 -89.9717 90.0022 34.4426 -145.5835 147.8429 -32.1832 -58.7375 179.675 63.5055 -175.3865 63.0261 -53.1434 62.7577 -58.8297 -174.9992 147.3425 -32.782 -91.5835 88.292 31.1013 -149.0232 -71.7807 105.5155 50.1455 -132.5583 165.5737 -17.1302 3.1587 179.604 -174.3743 2.071 179.9888 -0.1026 0.0153 179.9239 -179.9821 -0.1518 -0.0086 179.8217 -0.015 -179.9969 -179.9252 0.0928 0.0015 179.949 -179.8316 0.1159 0.0081 -179.97 179.99 0.0119 -0.0014 179.9767 -179.9488 0.0293</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="165">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">342</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">342</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">57</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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= 29403 NPrTT= 151173 LenC2= 24688 LenP2D= 74553.</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= 370 RedAO= T EigKep= 9.71D-04 NBF= 370</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 16 out of a maximum of 342</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
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                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.81730089D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00050175 0.00000018</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000018 0.00000015</array>
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                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="332">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 R58 R59 R60 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 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="332">2.39767 2.40489 2.40879 2.63108 1.88166 2.36616 2.81822 2.82313 2.60797 2.59205 2.77881 1.93671 2.79338 2.65150 2.64146 2.59251 2.77302 1.93708 2.66147 2.53995 2.93378 2.93797 2.08362 2.93168 2.08856 2.08173 2.92902 2.08735 2.08292 2.08805 2.09369 2.91607 2.95694 2.91794 2.09131 2.08376 2.08611 2.87165 2.08833 2.08816 2.98865 2.87466 2.08591 2.83578 2.08679 2.08901 2.64238 2.05300 2.67998 2.68390 2.05656 2.67098 2.07389 2.66960 2.07422 2.67168 2.07108 2.67333 2.07101 2.07062 1.91545 1.96682 2.08581 2.22915 2.17397 2.10301 2.00402 2.19620 2.22202 1.86462 2.12021 2.11000 2.05013 1.84208 1.79840 1.96559 1.92744 1.96871 1.97016 1.83715 1.81378 1.90931 1.95027 1.92682 1.97637 1.88647 1.81262 1.92739 1.96860 1.92235 1.94938 1.88351 1.80391 1.94433 1.92452 1.95593 1.93895 1.89559 2.16334 2.11337 2.00626 2.12852 2.08560 2.06680 1.95571 1.81552 1.89824 1.94858 1.89111 1.95433 1.91838 1.88657 1.91878 1.97980 1.86060 1.89940 1.95691 1.88626 1.85089 1.94417 1.92945 1.89253 2.14809 2.08529 2.04899 1.96272 1.89062 1.89551 1.90475 1.87689 1.93383 1.95678 1.87207 1.89312 1.91518 1.92985 1.89496 2.11714 1.92153 2.24302 1.84894 2.12000 2.31420 2.11652 2.09555 2.07078 1.94746 2.14094 2.19468 2.14722 1.94513 2.18977 2.10756 2.08305 2.09257 2.10718 2.08252 2.09338 2.09685 2.09210 2.09424 2.09661 2.09242 2.09415 2.08739 2.09805 2.09774 -0.00485 3.08953 -0.21555 1.91079 -2.32412 2.87346 -1.28339 0.76489 -0.17975 -2.28315 1.89396 3.01970 0.91631 -1.18977 -0.03985 3.02914 3.04040 -0.17380 -0.12321 3.04042 3.09317 -0.02637 1.34817 -2.82744 -0.74207 -1.86443 0.24315 2.32852 -0.83905 -3.00829 1.20382 2.33470 0.16546 -1.90561 -3.12769 0.02278 -0.01282 3.13765 3.11921 -0.00807 0.00485 -3.12243 0.04522 -3.05282 -3.01335 0.17180 1.62280 -2.55383 -0.45226 -1.59908 0.50748 2.60904 3.07390 -0.01354 0.00519 3.13194 0.52233 -1.53546 2.65939 -1.60190 2.62349 0.53516 2.60148 0.54369 -1.54465 2.75180 -0.41114 -1.50465 1.61559 0.65078 -2.51217 -0.64192 1.41858 -2.75556 1.40372 -2.81896 -0.70991 -2.76165 -0.70114 1.40790 0.50137 2.59685 -1.56232 -1.56261 0.53287 2.65688 2.62785 -1.55985 0.56416 1.46517 -2.70383 -0.61371 -1.60565 0.50853 2.59866 -3.01824 1.11554 -0.91084 1.23630 -0.91310 -2.93949 -0.92383 -3.07323 1.18356 -0.76510 2.33457 1.34726 -1.83626 -2.81192 0.28775 -1.76086 1.35256 0.35556 -2.81420 2.46100 -0.70876 -1.06349 3.11616 1.07252 3.12128 1.01775 -1.02589 1.02244 -1.08109 -3.12473 2.86618 -0.32400 -1.27482 1.81818 0.78866 -2.40153 -1.42216 1.65443 0.65619 -2.55041 2.74603 -0.46056 0.01647 -3.13541 -3.06599 0.06532 3.11546 -0.03059 0.00164 3.13878 -3.11321 0.04449 0.00095 -3.12454 -0.00380 3.13688 -3.14092 -0.00023 -0.00139 -3.13794 3.12399 -0.01255 0.00332 -3.13970 -3.13736 0.00280 -0.00075 -3.14091 3.13579 -0.00437</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000065 0.000010 0.002874 0.000502</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">-1.359657e-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="60">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 R58 R59 R60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 16 17 17 17 18 18 19 19 19 21 21 21 22 22 22 23 24 25 25 26 28 28 29 29 30 30 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">15 16 20 27 57 27 11 14 16 15 17 41 18 24 26 20 21 49 23 26 12 15 33 13 34 35 14 36 37 38 39 18 19 20 40 42 43 25 44 45 22 27 46 23 47 48 24 50 28 29 51 30 52 31 53 32 54 32 55 56</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="60">1.2688 1.2726 1.2747 1.3923 0.9957 1.2521 1.4913 1.4939 1.38 1.3717 1.4705 1.0248 1.4782 1.4031 1.3978 1.3719 1.4674 1.025 1.4084 1.344 1.5525 1.5546 1.1026 1.5514 1.1052 1.1016 1.55 1.1046 1.1022 1.1049 1.1079 1.5431 1.5647 1.544 1.1067 1.1027 1.1039 1.5196 1.1051 1.105 1.5815 1.5212 1.1038 1.5006 1.1043 1.1055 1.3983 1.0864 1.4182 1.4203 1.0883 1.4134 1.0974 1.4127 1.0976 1.4138 1.096 1.4147 1.0959 1.0957</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="107">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 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="107">27 11 11 14 15 15 17 18 18 24 20 20 21 23 6 6 6 12 12 15 11 11 11 13 13 34 12 12 12 14 14 36 6 6 6 13 13 38 1 1 7 2 2 6 7 7 7 19 19 20 8 8 8 16 16 42 17 17 17 25 25 44 3 3 9 9 9 9 22 22 27 21 21 21 23 23 47 10 10 22 8 8 23 19 19 28 8 8 10 4 4 5 25 25 30 25 25 31 28 28 32 29 29 32 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="107">4 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="107">57 14 16 16 17 41 41 24 26 26 21 49 49 26 12 15 33 15 33 33 13 34 35 34 35 35 14 36 37 36 37 37 13 38 39 38 39 39 7 11 11 6 18 18 19 20 40 20 40 40 16 42 43 42 43 43 25 44 45 44 45 45 9 17 17 22 27 46 27 46 46 23 47 48 47 48 48 22 24 24 23 50 50 28 29 29 10 51 51 5 21 21 30 52 52 31 53 53 32 54 54 32 55 55 31 56 56</array>
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                               delimiter="|"
                               dictRef="g:deriv"
                               size="107">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="164">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="164">57 57 14 14 14 16 16 16 11 11 11 16 16 16 11 11 14 14 17 17 41 41 15 15 15 41 41 41 24 24 24 26 26 26 18 18 26 26 18 18 24 24 21 21 49 49 20 20 20 49 49 49 26 26 23 23 6 6 6 15 15 15 33 33 33 6 6 12 12 33 33 11 11 11 34 34 34 35 35 35 12 12 12 36 36 36 37 37 37 2 2 2 6 6 6 7 7 7 20 20 20 40 40 40 7 7 19 19 40 40 17 17 44 44 45 45 9 9 9 27 27 27 46 46 46 9 9 22 22 46 46 21 21 47 47 48 48 10 10 22 22 19 19 29 29 19 19 28 28 25 25 52 52 25 25 53 53 28 28 54 54 29 29 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="164">4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
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               </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>
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                                 id="a1"
                                 x3="-0.5269"
                                 y3="3.1895"
                                 z3="-1.3512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.4453"
                                 y3="0.5666"
                                 z3="-2.2491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.4303"
                                 y3="-0.5919"
                                 z3="1.8197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.9033"
                                 y3="-4.3613"
                                 z3="0.5273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.1145"
                                 y3="-2.9816"
                                 z3="-1.2748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.3658"
                                 y3="1.3807"
                                 z3="-0.0911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.6439"
                                 y3="1.3539"
                                 z3="0.0548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-3.1549"
                                 y3="-1.8101"
                                 z3="-0.1824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="1.2191"
                                 y3="-1.4079"
                                 z3="-0.2060">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-1.8657"
                                 y3="-3.1232"
                                 z3="1.0569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.6845"
                                 y3="2.6238"
                                 z3="-0.4457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.9438"
                                 y3="3.5506"
                                 z3="0.7409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.1008"
                                 y3="2.5976"
                                 z3="1.9212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.7828"
                                 y3="1.3836"
                                 z3="1.3091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.1836"
                                 y3="2.4028"
                                 z3="-0.6690">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.6685"
                                 y3="0.4211"
                                 z3="-1.0439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.7600"
                                 y3="0.9680"
                                 z3="0.0124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.2248"
                                 y3="-0.8939"
                                 z3="-0.5358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.6375"
                                 y3="1.9373"
                                 z3="0.7925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.8009"
                                 y3="-0.4083"
                                 z3="0.6604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.1761"
                                 y3="-2.8181"
                                 z3="0.1546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.0171"
                                 y3="-3.5520"
                                 z3="-0.5273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.3102"
                                 y3="-2.9685"
                                 z3="-0.1932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.1223"
                                 y3="-2.1904"
                                 z3="-0.9915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.0817"
                                 y3="1.8414"
                                 z3="0.3779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.9760"
                                 y3="-2.4179"
                                 z3="1.0272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="2.4912"
                                 y3="-3.3675"
                                 z3="-0.2971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="3.9225"
                                 y3="0.9515"
                                 z3="1.0317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="3.5516"
                                 y3="2.6437"
                                 z3="-0.6524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="5.2605"
                                 y3="0.8624"
                                 z3="0.6475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="4.8896"
                                 y3="2.5544"
                                 z3="-1.0366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="5.7440"
                                 y3="1.6637"
                                 z3="-0.3866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.1046"
                                 y3="3.0214"
                                 z3="-1.3765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.8858"
                                 y3="4.0911"
                                 z3="0.5870">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.1512"
                                 y3="4.2865"
                                 z3="0.9066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.1151"
                                 y3="2.3214"
                                 z3="2.3132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.6777"
                                 y3="3.0311"
                                 z3="2.7430">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.4979"
                                 y3="0.4541"
                                 z3="1.8076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.8734"
                                 y3="1.4824"
                                 z3="1.3327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.0494"
                                 y3="0.9264"
                                 z3="-1.0440">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.2717"
                                 y3="0.7944"
                                 z3="0.6243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.8833"
                                 y3="-0.7595"
                                 z3="0.3257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.8092"
                                 y3="-1.3710"
                                 z3="-1.3304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.5531"
                                 y3="1.7790"
                                 z3="1.8761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.3046"
                                 y3="2.9725"
                                 z3="0.6392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.1017"
                                 y3="-2.8966"
                                 z3="1.2455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.0268"
                                 y3="-4.6090"
                                 z3="-0.2325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="0.1544"
                                 y3="-3.5400"
                                 z3="-1.6170">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.5181"
                                 y3="-1.1627"
                                 z3="-1.1457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.0230"
                                 y3="-1.8507"
                                 z3="-2.0132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-3.6695"
                                 y3="-2.3019"
                                 z3="1.8488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="3.5576"
                                 y3="0.3233"
                                 z3="1.8392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="2.8939"
                                 y3="3.3386"
                                 z3="-1.1669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="5.9256"
                                 y3="0.1688"
                                 z3="1.1535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="5.2661"
                                 y3="3.1777"
                                 z3="-1.8424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="6.7857"
                                 y3="1.5939"
                                 z3="-0.6860">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="3.7651"
                                 y3="-4.7365"
                                 z3="0.2466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a57" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a41" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a49" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a26 a51" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a52" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a53" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a54" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a55" order="S"/>
                           <bond atomRefs2="a32 a56" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 25 N 5 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">414.2658999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H25N5O5/c28-19-12-26-11-15(23-13-26)10-17(22(31)32)25-20(29)16(9-14-5-2-1-3-6-14)24-21(30)18-7-4-8-27(18)19/h1-3,5-6,11,13,16-18,24-25,31H,4,7-10,12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,30,31,13,28,29,12,14,19,22,24,18,26,25,23,17,21,11,16,20,15,27,10,7,9,8,6,2,3,1,4,5/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,11.3,13.3,14.3,15.3,19.3,20.3,21.3,22.3,23.2,28.1,29.1,30.1,32.1/rA:57O1O1O1OO1NNNNN2CCCCC3C3CCCC3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s6;s11;s12;s6s13;s1s7s11;s2s6;s7;s8s16;s17;s3s9s17;s9;s21;s10s22;s8s23;s19;s8s10;s4s5s21;s25;s25;s28;s29;s30s31;s11;s12;s12;s13;s13;s14;s14;s17;s7;s18;s18;s19;s19;s21;s22;s22;s9;s24;s26;s28;s29;s30;s31;s32;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1779857 0.1184494 0.0811558</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="111">-14.07133 -14.05006 -14.03333 -14.02738 -13.98521 -10.04712 -10.01719 -10.00844 -10.00059 -9.96681 -9.95906 -9.95738 -9.95400 -9.95273 -9.95168 -9.92958 -9.92489 -9.92031 -9.91912 -9.91377 -9.90163 -9.89537 -9.89494 -9.89424 -9.89236 -9.89219 -9.89109 -1.05228 -0.98919 -0.98077 -0.96969 -0.96805 -0.96723 -0.90204 -0.86733 -0.85675 -0.84105 -0.78418 -0.75617 -0.74490 -0.72648 -0.71578 -0.70433 -0.68886 -0.67384 -0.66789 -0.63874 -0.61542 -0.60838 -0.58345 -0.56599 -0.55110 -0.54713 -0.54525 -0.54122 -0.53775 -0.53256 -0.52053 -0.50923 -0.49841 -0.48538 -0.46420 -0.46053 -0.45297 -0.44704 -0.44437 -0.43594 -0.42884 -0.42684 -0.42242 -0.41565 -0.41084 -0.40492 -0.40350 -0.40198 -0.39979 -0.39487 -0.39037 -0.38037 -0.37409 -0.36961 -0.36519 -0.36416 -0.35992 -0.35786 -0.35367 -0.34997 -0.34785 -0.34291 -0.33824 -0.33726 -0.32837 -0.32510 -0.31625 -0.31397 -0.31219 -0.29522 -0.29169 -0.28873 -0.25628 -0.25210 -0.24029 -0.23268 -0.22992 -0.22495 -0.22327 -0.22082 -0.21839 -0.21148 -0.21041 -0.20139</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="254">-0.05793 -0.05371 -0.03729 -0.02932 -0.02422 -0.02059 -0.01833 0.01360 0.03141 0.03874 0.05697 0.06068 0.07208 0.07723 0.08760 0.09472 0.09642 0.09987 0.10310 0.10601 0.11110 0.11265 0.11483 0.11849 0.12677 0.12769 0.13179 0.13345 0.13809 0.14043 0.14230 0.14420 0.14746 0.15000 0.15321 0.15750 0.16111 0.16634 0.17039 0.17682 0.18142 0.18543 0.18737 0.19107 0.19356 0.19972 0.20236 0.20441 0.20673 0.21365 0.22533 0.22736 0.23214 0.23985 0.24487 0.25132 0.25271 0.25376 0.25950 0.26505 0.26811 0.27013 0.27792 0.27953 0.28416 0.28960 0.29299 0.29842 0.30239 0.30695 0.31282 0.31773 0.32458 0.32812 0.33008 0.33513 0.33874 0.34116 0.34693 0.34880 0.35756 0.35962 0.36614 0.36896 0.37441 0.37560 0.38233 0.38474 0.39026 0.39531 0.40281 0.40714 0.41216 0.41385 0.42061 0.42498 0.42791 0.43004 0.43684 0.44195 0.44509 0.45236 0.45644 0.45929 0.46344 0.46879 0.47349 0.48071 0.48669 0.49569 0.50001 0.50250 0.50545 0.50904 0.51922 0.52080 0.52333 0.52883 0.53460 0.53773 0.55231 0.55573 0.55766 0.56713 0.57534 0.58617 0.58904 0.59519 0.60326 0.61812 0.62364 0.62666 0.63601 0.64143 0.64949 0.65194 0.66938 0.67283 0.68018 0.68790 0.69325 0.69916 0.71637 0.72650 0.73273 0.73995 0.74891 0.75596 0.77036 0.77249 0.79214 0.80394 0.80531 0.81238 0.82287 0.83005 0.83900 0.84042 0.85794 0.85810 0.87804 0.88659 0.89489 0.90270 0.90957 0.91622 0.92099 0.92661 0.93271 0.94171 0.95095 0.96268 0.96813 0.97628 0.98547 0.98589 1.00362 1.00861 1.01937 1.02675 1.03944 1.05034 1.05615 1.06179 1.07329 1.07990 1.08859 1.09494 1.11086 1.12000 1.13297 1.14723 1.15762 1.16588 1.18423 1.19084 1.20188 1.20850 1.22900 1.24369 1.25556 1.26529 1.27182 1.28751 1.32531 1.34771 1.35460 1.37589 1.40591 1.42563 1.46079 1.47194 1.49922 1.51244 1.53676 1.56433 1.61024 1.63356 1.70342 1.71099 1.75126 1.80823 22.32612 22.37756 22.40827 22.44987 22.47182 22.47985 22.50119 22.52002 22.54789 22.57050 22.58472 22.59959 22.60386 22.62518 22.63461 22.66571 22.66835 22.67471 22.69998 22.71682 22.72493 22.81851 31.44268 31.49823 31.50981 31.54744 31.57284 41.45090 41.52499 41.55655 41.57666 41.59365</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="370">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
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                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
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                                 x3="-0.723527"
                                 y3="3.406393"
                                 z3="-1.344218">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.364532"
                                 y3="0.582042"
                                 z3="-2.129922">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.105604"
                                 y3="-0.5782"
                                 z3="1.520069">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.951256"
                                 y3="-4.470809"
                                 z3="0.296924">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.51759"
                                 y3="-2.755995"
                                 z3="-1.167719">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.51158"
                                 y3="1.422697"
                                 z3="0.027589">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.751665"
                                 y3="1.532904"
                                 z3="0.043018">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 x3="-3.059837"
                                 y3="-1.833706"
                                 z3="-0.117018">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="1.371091"
                                 y3="-1.241287"
                                 z3="-0.316902">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-1.748658"
                                 y3="-3.335195"
                                 z3="0.964023">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.880263"
                                 y3="2.710583"
                                 z3="-0.380911">
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                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.229574"
                                 y3="3.660778"
                                 z3="0.796084">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.314463"
                                 y3="2.717481"
                                 z3="2.024774">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.9496"
                                 y3="1.423138"
                                 z3="1.455845">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.348925"
                                 y3="2.57829"
                                 z3="-0.614175">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.687131"
                                 y3="0.424453"
                                 z3="-0.909014">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.655513"
                                 y3="1.138987"
                                 z3="-0.121511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.20199"
                                 y3="-0.949272"
                                 z3="-0.430513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.626333"
                                 y3="2.090123"
                                 z3="0.653902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.707825"
                                 y3="-0.301785"
                                 z3="0.431169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.382773"
                                 y3="-2.657482"
                                 z3="0.06715">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.222899"
                                 y3="-3.480466"
                                 z3="-0.624506">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.135988"
                                 y3="-2.966183"
                                 z3="-0.249247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.939736"
                                 y3="-2.04955"
                                 z3="-0.934025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.084744"
                                 y3="1.791599"
                                 z3="0.348701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.896115"
                                 y3="-2.637196"
                                 z3="1.014956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="2.724236"
                                 y3="-3.251196"
                                 z3="-0.335196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="3.886984"
                                 y3="1.044232"
                                 z3="1.248149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="3.661149"
                                 y3="2.233578"
                                 z3="-0.871763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="5.233529"
                                 y3="0.746019"
                                 z3="0.938887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="5.00576"
                                 y3="1.934455"
                                 z3="-1.185127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="5.796749"
                                 y3="1.188575"
                                 z3="-0.279999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.292291"
                                 y3="3.052544"
                                 z3="-1.344761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.209538"
                                 y3="4.135263"
                                 z3="0.606297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.479692"
                                 y3="4.459347"
                                 z3="0.912188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.304424"
                                 y3="2.504509"
                                 z3="2.41789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.916077"
                                 y3="3.139429"
                                 z3="2.84631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.597069"
                                 y3="0.520068"
                                 z3="1.98601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.055126"
                                 y3="1.460753"
                                 z3="1.518175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.913005"
                                 y3="1.179674"
                                 z3="-1.197037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.301576"
                                 y3="0.920188"
                                 z3="0.653321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.844458"
                                 y3="-0.889666"
                                 z3="0.463674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.789129"
                                 y3="-1.373672"
                                 z3="-1.263438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.412226"
                                 y3="1.992379"
                                 z3="1.733629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.366011"
                                 y3="3.11636"
                                 z3="0.33754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.234757"
                                 y3="-2.727342"
                                 z3="1.158775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.327059"
                                 y3="-4.530538"
                                 z3="-0.29906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="0.366428"
                                 y3="-3.43541"
                                 z3="-1.719673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.937398"
                                 y3="-0.965966"
                                 z3="-1.125732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-1.825945"
                                 y3="-1.539762"
                                 z3="-1.886616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-3.632109"
                                 y3="-2.681324"
                                 z3="1.815408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="3.454073"
                                 y3="0.69922"
                                 z3="2.195745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="3.055101"
                                 y3="2.82669"
                                 z3="-1.568686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="5.841657"
                                 y3="0.171161"
                                 z3="1.646592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="5.437527"
                                 y3="2.285355"
                                 z3="-2.12932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="6.839969"
                                 y3="0.956485"
                                 z3="-0.521705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="3.811575"
                                 y3="-4.85905"
                                 z3="-0.020199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a57" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a41" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a49" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a26 a51" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a52" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a53" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a54" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a55" order="S"/>
                           <bond atomRefs2="a32 a56" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 25 N 5 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">414.2658999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H25N5O5/c28-19-12-26-11-15(23-13-26)10-17(22(31)32)25-20(29)16(9-14-5-2-1-3-6-14)24-21(30)18-7-4-8-27(18)19/h1-3,5-6,11,13,16-18,24-25,31H,4,7-10,12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,30,31,13,28,29,12,14,19,22,24,18,26,25,23,17,21,11,16,20,15,27,10,7,9,8,6,2,3,1,4,5/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,11.3,13.3,14.3,15.3,19.3,20.3,21.3,22.3,23.2,28.1,29.1,30.1,32.1/rA:57O1O1O1OO1NNNNN2CCCCC3C3CCCC3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s6;s11;s12;s6s13;s1s7s11;s2s6;s7;s8s16;s17;s3s9s17;s9;s21;s10s22;s8s23;s19;s8s10;s4s5s21;s25;s25;s28;s29;s30s31;s11;s12;s12;s13;s13;s14;s14;s17;s7;s18;s18;s19;s19;s21;s22;s22;s9;s24;s26;s28;s29;s30;s31;s32;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1829304 0.1132674 0.0793399</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= 356 356 356 356 356 MxSgAt= 57 MxSgA2= 57.</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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= 29403 NPrTT= 151173 LenC2= 24558 LenP2D= 74034.</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= 370 RedAO= T EigKep= 1.07D-03 NBF= 370</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370</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= 356 356 357 357 357 MxSgAt= 57 MxSgA2= 57.</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">-1500.69507990885</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1500.40384802004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.291231888817</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1501.13328184718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.729433827145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1501.18551536492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.052233517742</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1501.32969477028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.144179405358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1501.34150818211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011813411830</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1501.34406348800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002555305889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1501.34420929685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000145808847</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1501.34428213097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000072834122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1501.34435565439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000073523423</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1501.34437121130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015556903</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1501.34436733068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003880617</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1501.34437210191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004771231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1501.34437227988</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000177970</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1501.34437228560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005721</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1501.34437228603</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000431</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1501.34437228602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1501.34437228616</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000135</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">-1501.34437229</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">1.496572733994e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.033664123015e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.923024758077e+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=      433804 IEndB=      433804 NGot=   939524096 MDV=   939244203</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939244203 LenY=   939106862</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.24683590e+00 -2.54602435e-01 9.09347248e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="57">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="57">8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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">0.029379537 0.028248081 -0.029638833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011674202 0.009534172 -0.047374839</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014448449 -0.008795903 0.047503442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001130224 -0.018474085 0.019891517</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024434608 0.011815414 -0.037192470</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001041685 -0.008107834 -0.007589953</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014110738 0.006367349 -0.005131563</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022530694 0.012976921 0.000551324</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011873861 0.011377257 0.013446485</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015709784 -0.018034897 0.018902047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001186453 0.000614498 -0.014652145</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004613662 0.009996408 0.003810440</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005283689 0.000546680 0.009163087</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011728463 -0.010465530 0.007626933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013899243 -0.023216867 0.027367527</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005368263 0.003774494 0.036621706</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008320869 0.003412525 0.001203937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013368133 -0.008747238 -0.000015920</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009822240 0.018513713 0.006929829</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016947260 -0.007893580 -0.054076573</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004057870 0.012405927 0.003569291</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008967568 -0.012534625 -0.008527953</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021532891 -0.012437653 -0.009766579</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014363455 0.006585587 -0.021107118</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025180229 0.001903099 0.010997055</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019987889 0.007514374 0.025837149</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015273861 -0.006676384 0.017530661</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009663582 -0.010500502 0.006675137</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003970012 0.008917945 -0.012963229</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007566935 -0.008469534 0.005698397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004116211 0.006838924 -0.009520681</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013093326 -0.000941741 -0.003652135</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002581334 0.002468289 -0.005644014</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003757321 0.004348192 -0.002519016</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003546327 0.003241266 -0.002706623</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004388118 -0.001588004 0.003271415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003011111 0.001239920 0.004128298</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000533768 -0.006432310 0.005875711</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009058870 0.000284365 0.006338006</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006448973 0.002625906 -0.004794844</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002057832 -0.004472322 0.002762757</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003190018 -0.001237252 0.006260720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004796409 0.004385891 -0.006598385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004712292 -0.007067873 0.003617542</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005303107 0.002012242 -0.006176589</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004026866 0.000290065 0.003388445</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002543853 -0.005097817 0.003955615</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002635040 0.001989608 -0.005315831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003585331 0.000097257 -0.004856670</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000220722 0.001567744 -0.002696305</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003829579 0.000321840 0.003415031</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004511221 -0.002691268 0.005386847</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006045845 0.003654324 -0.001351292</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004530099 -0.004210713 0.003127870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002621072 0.003954829 -0.004933572</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006582241 -0.000349576 -0.001803528</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010864920 -0.005381597 -0.004247562</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.054076573</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012646094</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1501.37694447424</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1501.37696124035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016766106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1501.37696075170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000488651</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1501.37696135822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000606522</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1501.37696137765</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019427</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1501.37696138373</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1501.37696138416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000434</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1501.37696138427</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1501.37696138421</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">-1501.37696138</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.494363467402e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.026703725264e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.889864430370e+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=      433804 IEndB=      433804 NGot=   939524096 MDV=   939244203</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939244203 LenY=   939106862</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
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                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a4 a57" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a41" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a49" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a53" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a55" order="S"/>
                  <bond atomRefs2="a32 a56" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">414.2658999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H25N5O5/c28-19-12-26-11-15(23-13-26)10-17(22(31)32)25-20(29)16(9-14-5-2-1-3-6-14)24-21(30)18-7-4-8-27(18)19/h1-3,5-6,11,13,16-18,24-25,31H,4,7-10,12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,30,31,13,28,29,12,14,19,22,24,18,26,25,23,17,21,11,16,20,15,27,10,7,9,8,6,2,3,1,4,5/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,11.3,13.3,14.3,15.3,19.3,20.3,21.3,22.3,23.2,28.1,29.1,30.1,32.1/rA:57O1O1O1OO1NNNNN2CCCCC3C3CCCC3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s6;s11;s12;s6s13;s1s7s11;s2s6;s7;s8s16;s17;s3s9s17;s9;s21;s10s22;s8s23;s19;s8s10;s4s5s21;s25;s25;s28;s29;s30s31;s11;s12;s12;s13;s13;s14;s14;s17;s7;s18;s18;s19;s19;s21;s22;s22;s9;s24;s26;s28;s29;s30;s31;s32;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000131497</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">165</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C22H25N5O5)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.72353"
                        y3="3.40639"
                        z3="-1.34422"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.36453"
                        y3="0.58204"
                        z3="-2.12992"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.1056"
                        y3="-0.5782"
                        z3="1.52007"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.95126"
                        y3="-4.47081"
                        z3="0.29692"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.51759"
                        y3="-2.7560"
                        z3="-1.16772"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.51158"
                        y3="1.4227"
                        z3="0.02759"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.75167"
                        y3="1.5329"
                        z3="0.04302"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-3.05984"
                        y3="-1.83371"
                        z3="-0.11702"/>
                  <atom elementType="N"
                        id="a9"
                        x3="1.37109"
                        y3="-1.24129"
                        z3="-0.3169"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-1.74866"
                        y3="-3.3352"
                        z3="0.96402"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.88026"
                        y3="2.71058"
                        z3="-0.38091"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.22957"
                        y3="3.66078"
                        z3="0.79608"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.31446"
                        y3="2.71748"
                        z3="2.02477"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.9496"
                        y3="1.42314"
                        z3="1.45585"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.34893"
                        y3="2.57829"
                        z3="-0.61418"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.68713"
                        y3="0.42445"
                        z3="-0.90901"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.65551"
                        y3="1.13899"
                        z3="-0.12151"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.20199"
                        y3="-0.94927"
                        z3="-0.43051"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.62633"
                        y3="2.09012"
                        z3="0.6539"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.70783"
                        y3="-0.30179"
                        z3="0.43117"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.38277"
                        y3="-2.65748"
                        z3="0.06715"/>
                  <atom elementType="C"
                        id="a22"
                        x3="0.2229"
                        y3="-3.48047"
                        z3="-0.62451"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.13599"
                        y3="-2.96618"
                        z3="-0.24925"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.93974"
                        y3="-2.04955"
                        z3="-0.93403"/>
                  <atom elementType="C"
                        id="a25"
                        x3="3.08474"
                        y3="1.7916"
                        z3="0.3487"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.89612"
                        y3="-2.6372"
                        z3="1.01496"/>
                  <atom elementType="C"
                        id="a27"
                        x3="2.72424"
                        y3="-3.2512"
                        z3="-0.3352"/>
                  <atom elementType="C"
                        id="a28"
                        x3="3.88698"
                        y3="1.04423"
                        z3="1.24815"/>
                  <atom elementType="C"
                        id="a29"
                        x3="3.66115"
                        y3="2.23358"
                        z3="-0.87176"/>
                  <atom elementType="C"
                        id="a30"
                        x3="5.23353"
                        y3="0.74602"
                        z3="0.93889"/>
                  <atom elementType="C"
                        id="a31"
                        x3="5.00576"
                        y3="1.93446"
                        z3="-1.18513"/>
                  <atom elementType="C"
                        id="a32"
                        x3="5.79675"
                        y3="1.18858"
                        z3="-0.2800"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.29229"
                        y3="3.05254"
                        z3="-1.34476"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.20954"
                        y3="4.13526"
                        z3="0.6063"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.47969"
                        y3="4.45935"
                        z3="0.91219"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.30442"
                        y3="2.50451"
                        z3="2.41789"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.91608"
                        y3="3.13943"
                        z3="2.84631"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.59707"
                        y3="0.52007"
                        z3="1.98601"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.05513"
                        y3="1.46075"
                        z3="1.51818"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.91301"
                        y3="1.17967"
                        z3="-1.19704"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.30158"
                        y3="0.92019"
                        z3="0.65332"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.84446"
                        y3="-0.88967"
                        z3="0.46367"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.78913"
                        y3="-1.37367"
                        z3="-1.26344"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.41223"
                        y3="1.99238"
                        z3="1.73363"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.36601"
                        y3="3.11636"
                        z3="0.33754"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.23476"
                        y3="-2.72734"
                        z3="1.15878"/>
                  <atom elementType="H"
                        id="a47"
                        x3="0.32706"
                        y3="-4.53054"
                        z3="-0.29906"/>
                  <atom elementType="H"
                        id="a48"
                        x3="0.36643"
                        y3="-3.43541"
                        z3="-1.71967"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.9374"
                        y3="-0.96597"
                        z3="-1.12573"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-1.82595"
                        y3="-1.53976"
                        z3="-1.88662"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-3.63211"
                        y3="-2.68132"
                        z3="1.81541"/>
                  <atom elementType="H"
                        id="a52"
                        x3="3.45407"
                        y3="0.69922"
                        z3="2.19575"/>
                  <atom elementType="H"
                        id="a53"
                        x3="3.0551"
                        y3="2.82669"
                        z3="-1.56869"/>
                  <atom elementType="H"
                        id="a54"
                        x3="5.84166"
                        y3="0.17116"
                        z3="1.64659"/>
                  <atom elementType="H"
                        id="a55"
                        x3="5.43753"
                        y3="2.28536"
                        z3="-2.12932"/>
                  <atom elementType="H"
                        id="a56"
                        x3="6.83997"
                        y3="0.95649"
                        z3="-0.52171"/>
                  <atom elementType="H"
                        id="a57"
                        x3="3.81158"
                        y3="-4.85905"
                        z3="-0.0202"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a4 a57" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a41" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a49" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a53" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a55" order="S"/>
                  <bond atomRefs2="a32 a56" order="S"/>
               </bondArray>
               <formula concise="C 22 H 25 N 5 O 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">414.2658999999997</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/C22H25N5O5/c28-19-12-26-11-15(23-13-26)10-17(22(31)32)25-20(29)16(9-14-5-2-1-3-6-14)24-21(30)18-7-4-8-27(18)19/h1-3,5-6,11,13,16-18,24-25,31H,4,7-10,12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,30,31,13,28,29,12,14,19,22,24,18,26,25,23,17,21,11,16,20,15,27,10,7,9,8,6,2,3,1,4,5/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,11.3,13.3,14.3,15.3,19.3,20.3,21.3,22.3,23.2,28.1,29.1,30.1,32.1/rA:57O1O1O1OO1NNNNN2CCCCC3C3CCCC3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s6;s11;s12;s6s13;s1s7s11;s2s6;s7;s8s16;s17;s3s9s17;s9;s21;s10s22;s8s23;s19;s8s10;s4s5s21;s25;s25;s28;s29;s30s31;s11;s12;s12;s13;s13;s14;s14;s17;s7;s18;s18;s19;s19;s21;s22;s22;s9;s24;s26;s28;s29;s30;s31;s32;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12736.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=000131497-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">000131497</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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="57">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="57">0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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="57">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000215 0.000063 0.108184 0.022884</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">-3.764323e-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">3381.4324568139</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">370</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">868</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">370</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">116</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">116</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">C22H25N5O5</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="1.29004"
                                 y3="-3.190273"
                                 z3="-1.435827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.315427"
                                 y3="0.099247"
                                 z3="-2.239605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.195169"
                                 y3="0.520164"
                                 z3="1.529876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.770521"
                                 y3="3.811255"
                                 z3="0.466017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.044319"
                                 y3="2.040554"
                                 z3="-1.015925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.688947"
                                 y3="-0.72804"
                                 z3="-0.104363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.003044"
                                 y3="-1.366049"
                                 z3="-0.012797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="2.617968"
                                 y3="2.382861"
                                 z3="-0.171002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-1.621737"
                                 y3="0.954026"
                                 z3="-0.256816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="1.078591"
                                 y3="3.589353"
                                 z3="0.976606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.303163"
                                 y3="-2.107224"
                                 z3="-0.520425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.864994"
                                 y3="-2.989299"
                                 z3="0.626961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.806674"
                                 y3="-2.064745"
                                 z3="1.871346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.163994"
                                 y3="-0.664647"
                                 z3="1.310589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.768204"
                                 y3="-2.267971"
                                 z3="-0.707434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.64043"
                                 y3="0.298505"
                                 z3="-1.025442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.458006"
                                 y3="-1.247208"
                                 z3="-0.12941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.897758"
                                 y3="1.738582"
                                 z3="-0.534401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.203774"
                                 y3="-2.377858"
                                 z3="0.654093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.767555"
                                 y3="0.14877"
                                 z3="0.453206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.892068"
                                 y3="2.336072"
                                 z3="0.155629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.933657"
                                 y3="3.376059"
                                 z3="-0.552095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.509735"
                                 y3="3.12685"
                                 z3="-0.225912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.451944"
                                 y3="2.391291"
                                 z3="-0.951407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.701285"
                                 y3="-2.360466"
                                 z3="0.396441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.339452"
                                 y3="3.123881"
                                 z3="0.98099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-3.334428"
                                 y3="2.666956"
                                 z3="-0.196532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-3.602817"
                                 y3="-1.793762"
                                 z3="1.333052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-3.220829"
                                 y3="-2.887512"
                                 z3="-0.815754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-4.990657"
                                 y3="-1.755151"
                                 z3="1.06816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-4.607076"
                                 y3="-2.847578"
                                 z3="-1.084783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-5.497105"
                                 y3="-2.280254"
                                 z3="-0.142844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.742265"
                                 y3="-2.35007"
                                 z3="-1.502223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.911137"
                                 y3="-3.264167"
                                 z3="0.39999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.285873"
                                 y3="-3.918494"
                                 z3="0.748329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.787521"
                                 y3="-2.055154"
                                 z3="2.297153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.50365"
                                 y3="-2.374992"
                                 z3="2.666879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.662125"
                                 y3="0.146383"
                                 z3="1.868483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.257692"
                                 y3="-0.490285"
                                 z3="1.340746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.736905"
                                 y3="-1.321313"
                                 z3="-1.197791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.444583"
                                 y3="-0.667898"
                                 z3="0.593768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.567767"
                                 y3="1.790717"
                                 z3="0.339818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.366122"
                                 y3="2.279525"
                                 z3="-1.375013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.978224"
                                 y3="-2.256147"
                                 z3="1.729044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.762014"
                                 y3="-3.330477"
                                 z3="0.310029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.72564"
                                 y3="2.417568"
                                 z3="1.24379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.226495"
                                 y3="4.381908"
                                 z3="-0.20291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.100544"
                                 y3="3.319815"
                                 z3="-1.643427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-2.150226"
                                 y3="0.586631"
                                 z3="-1.054583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="1.407693"
                                 y3="1.882687"
                                 z3="-1.910378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="3.078386"
                                 y3="3.297086"
                                 z3="1.760947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-3.214131"
                                 y3="-1.385543"
                                 z3="2.27468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-2.534867"
                                 y3="-3.343363"
                                 z3="-1.541311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-5.674824"
                                 y3="-1.317764"
                                 z3="1.804186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-4.993405"
                                 y3="-3.261404"
                                 z3="-2.02316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-6.572586"
                                 y3="-2.249278"
                                 z3="-0.350153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-4.698851"
                                 y3="4.031633"
                                 z3="0.181265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a57" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a41" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a49" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a26 a51" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a52" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a53" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a54" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a55" order="S"/>
                           <bond atomRefs2="a32 a56" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 25 N 5 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">414.2658999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H25N5O5/c28-19-12-26-11-15(23-13-26)10-17(22(31)32)25-20(29)16(9-14-5-2-1-3-6-14)24-21(30)18-7-4-8-27(18)19/h1-3,5-6,11,13,16-18,24-25,31H,4,7-10,12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,30,31,13,28,29,12,14,19,22,24,18,26,25,23,17,21,11,16,20,15,27,10,7,9,8,6,2,3,1,4,5/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,11.3,13.3,14.3,15.3,19.3,20.3,21.3,22.3,23.2,28.1,29.1,30.1,32.1/rA:57O1O1O1OO1NNNNN2CCCCC3C3CCCC3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s6;s11;s12;s6s13;s1s7s11;s2s6;s7;s8s16;s17;s3s9s17;s9;s21;s10s22;s8s23;s19;s8s10;s4s5s21;s25;s25;s28;s29;s30s31;s11;s12;s12;s13;s13;s14;s14;s17;s7;s18;s18;s19;s19;s21;s22;s22;s9;s24;s26;s28;s29;s30;s31;s32;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1829304 0.1132674 0.0793399</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= 29403 NPrTT= 151173 LenC2= 24558 LenP2D= 74034.</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= 370 RedAO= T EigKep= 1.07D-03 NBF= 370</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370</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= 355 355 355 355 356 MxSgAt= 57 MxSgA2= 57.</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">-1500.73922645359</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1500.28708190347</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.452144550119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1501.16560450536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.878522601885</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1501.27364688820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.108042382843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1501.35868745106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.085040562866</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1501.37312301753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014435566465</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1501.37654026284</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003417245309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1501.37669101146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000150748621</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1501.37676495073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000073939267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1501.37701564083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000250690106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1501.37702650980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010868967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1501.37701935993</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007149866</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1501.37702857287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009212933</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1501.37702902044</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000447569</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1501.37702903432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013880</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1501.37702903562</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1501.37702903568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1501.37702903572</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000044</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">-1501.37702904</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">1.494363137869e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.026703736872e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.889864745001e+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=      434416 IEndB=      434416 NGot=   939524096 MDV=   939243591</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939243591 LenY=   939106250</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=    57.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     58 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=1111111</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= 939523152 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= 710000000 NMat= 174 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= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 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 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 0 Test12= 2.95D-14 1.00D-09 XBig12= 4.68D+02 6.65D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 171 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 1 Test12= 2.95D-14 1.00D-09 XBig12= 1.53D+02 2.68D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 2 Test12= 2.95D-14 1.00D-09 XBig12= 3.91D-01 5.85D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 3 Test12= 2.95D-14 1.00D-09 XBig12= 1.77D-04 9.83D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">130 vectors produced by pass 4 Test12= 2.95D-14 1.00D-09 XBig12= 3.67D-08 1.10D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">13 vectors produced by pass 5 Test12= 2.95D-14 1.00D-09 XBig12= 4.21D-12 1.60D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.95D-14 1.00D-09 XBig12= 2.89D-15 2.34D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.91D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 830 with 174 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 271.78 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">336.518 -17.880 252.112 15.711 25.019 226.706</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">544.527 -38.715 416.616 49.730 100.444 523.333</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">PT17487.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-16T13:01:09.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="116">-18.82883 -18.78575 -18.74849 -18.74445 -18.73351 -14.06831 -14.05435 -14.04212 -14.02833 -13.98562 -10.05491 -10.01642 -10.01235 -10.00111 -9.97007 -9.96965 -9.96302 -9.95955 -9.95817 -9.95377 -9.92874 -9.92639 -9.92526 -9.92226 -9.91843 -9.91440 -9.90483 -9.90473 -9.90465 -9.90389 -9.90286 -9.90227 -1.03625 -0.96711 -0.96194 -0.95587 -0.94581 -0.93911 -0.88405 -0.86304 -0.84925 -0.82123 -0.77712 -0.74584 -0.73793 -0.72036 -0.70509 -0.69387 -0.67919 -0.67193 -0.66471 -0.62731 -0.61133 -0.60374 -0.58059 -0.55899 -0.54737 -0.54567 -0.54325 -0.53425 -0.53041 -0.52564 -0.51948 -0.49896 -0.48872 -0.47646 -0.45913 -0.45454 -0.44950 -0.44296 -0.43609 -0.43350 -0.42489 -0.41976 -0.41820 -0.41023 -0.40385 -0.40337 -0.40068 -0.39781 -0.39227 -0.39046 -0.38569 -0.37553 -0.37114 -0.36539 -0.36077 -0.35684 -0.35626 -0.35466 -0.35037 -0.34614 -0.34300 -0.33476 -0.33369 -0.33263 -0.32781 -0.32389 -0.31608 -0.31306 -0.30701 -0.29731 -0.29392 -0.29303 -0.25536 -0.24635 -0.23720 -0.23311 -0.22893 -0.22423 -0.21961 -0.21872 -0.21437 -0.20887 -0.20385 -0.19883</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="254">-0.06986 -0.05622 -0.04435 -0.03838 -0.03423 -0.02327 -0.02121 0.01050 0.02492 0.04123 0.05690 0.06043 0.06426 0.08107 0.08361 0.08901 0.09389 0.09553 0.09754 0.10129 0.10429 0.10793 0.10866 0.11622 0.11943 0.11982 0.12333 0.12709 0.13286 0.13667 0.13703 0.14040 0.14331 0.14404 0.14875 0.15299 0.15504 0.16318 0.16498 0.16973 0.17430 0.17623 0.18087 0.18279 0.18961 0.19308 0.19468 0.19543 0.19920 0.20772 0.21586 0.22113 0.22607 0.23040 0.23572 0.23954 0.24308 0.24653 0.25246 0.25764 0.26012 0.26501 0.27244 0.27433 0.27570 0.27708 0.28684 0.29224 0.29384 0.30111 0.30970 0.31283 0.31885 0.32058 0.32164 0.32375 0.32872 0.33120 0.33924 0.34467 0.35190 0.35572 0.35614 0.36334 0.36882 0.37036 0.37346 0.37560 0.37796 0.38398 0.39308 0.39545 0.39997 0.40192 0.40520 0.41003 0.41393 0.42416 0.42659 0.43081 0.43350 0.44266 0.44431 0.44836 0.45132 0.45342 0.45916 0.46430 0.47568 0.47971 0.48179 0.48816 0.49048 0.49227 0.49989 0.50272 0.50662 0.51412 0.52244 0.53195 0.54180 0.54379 0.54503 0.56836 0.56907 0.57940 0.58253 0.58542 0.59172 0.61245 0.61819 0.62498 0.63021 0.63495 0.64180 0.64755 0.65399 0.66765 0.67095 0.68594 0.69050 0.70129 0.70932 0.71533 0.72754 0.72977 0.73881 0.74620 0.75735 0.76726 0.79099 0.79762 0.80581 0.81442 0.82167 0.82663 0.83022 0.83898 0.85345 0.86876 0.87812 0.88387 0.89306 0.90424 0.91279 0.91444 0.91986 0.92377 0.93164 0.93536 0.94433 0.95260 0.95539 0.97056 0.98148 0.98636 0.99646 1.01131 1.01618 1.02681 1.02987 1.03815 1.05362 1.06260 1.06830 1.07207 1.08416 1.08862 1.09836 1.12183 1.12834 1.13485 1.14828 1.15653 1.15944 1.17528 1.18714 1.21057 1.21993 1.22575 1.24715 1.26706 1.27923 1.28798 1.30959 1.33471 1.35256 1.37603 1.39761 1.41920 1.43360 1.46213 1.49331 1.51279 1.53867 1.55244 1.58065 1.61362 1.69622 1.70893 1.74945 1.80303 22.32084 22.36916 22.40514 22.44249 22.46572 22.47477 22.48727 22.50939 22.54137 22.55805 22.57493 22.59229 22.59549 22.61981 22.62341 22.64795 22.65050 22.65291 22.68044 22.70155 22.70754 22.78013 31.44509 31.49718 31.50862 31.53377 31.56798 41.44723 41.51465 41.55633 41.57568 41.59239</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="57">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="57">O O O O O N N N N N C C C C C C C C C C C C C C C C 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="57">-0.266863 -0.259439 -0.276583 -0.399578 -0.231793 -0.181661 -0.395855 -0.110002 -0.404646 -0.106885 -0.173422 -0.484902 -0.472352 -0.395565 0.199071 0.211845 -0.162274 -0.473943 -0.606032 0.207986 -0.136670 -0.504685 0.214479 -0.343111 0.490890 -0.240390 0.143182 -0.405160 -0.412591 -0.227336 -0.227415 -0.235232 0.302586 0.234901 0.261872 0.245030 0.240170 0.255538 0.235815 0.276976 0.363434 0.226692 0.270404 0.231023 0.264237 0.314892 0.252905 0.217158 0.340260 0.318943 0.259910 0.237799 0.252017 0.223801 0.225908 0.227586 0.387074</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="32">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O O O O N N N N N C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.266863 -0.259439 -0.276583 -0.012503 -0.231793 -0.181661 -0.032422 -0.110002 -0.064385 -0.106885 0.129164 0.011871 0.012848 0.095788 0.199071 0.211845 0.114702 0.023152 -0.110772 0.207986 0.178222 -0.034622 0.214479 -0.024168 0.490890 0.019520 0.143182 -0.167361 -0.160573 -0.003535 -0.001507 -0.007646</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">9.13518853e-01 3.98273825e-01 1.05238125e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.36517892e+02 -1.78804819e+01 2.52112302e+02 1.57108549e+01 2.50188852e+01 2.26705936e+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">-2.4818 -0.0002 0.0005 0.0007 3.4896 6.5896 16.3998 22.3815 27.1459</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="165">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="165">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="165">15.9485 22.3222 27.1108 37.6864 44.2080 54.4314 61.0306 67.1939 74.6031 77.6882 83.2774 96.7645 109.7954 116.9110 138.6754 159.2096 159.6533 171.4369 190.1781 211.5686 239.2793 248.9927 262.7433 270.7735 291.9965 305.8479 313.2544 353.9277 357.9075 366.2404 378.4317 392.5539 402.8283 417.0204 439.1811 493.2577 523.0208 531.0924 551.8331 569.6355 578.5448 586.4221 594.0941 616.6688 617.4605 623.7605 626.3419 638.8391 656.0580 669.8880 675.9169 705.3672 706.3105 716.7192 728.3350 751.2748 757.7502 758.5062 794.9223 811.5076 817.7471 833.2914 850.5402 857.1314 860.7382 867.3355 874.1689 913.1787 917.2806 926.7841 938.9166 944.5363 958.7368 979.1948 988.1388 989.9835 995.0845 995.6185 997.2730 1005.4243 1016.3092 1017.9856 1027.4188 1045.6738 1058.1100 1080.6281 1082.3983 1097.7242 1115.7450 1144.3891 1147.9218 1154.7971 1160.3018 1166.9603 1172.7530 1174.8096 1183.3308 1188.6153 1215.6230 1218.5895 1221.3611 1229.5460 1232.3618 1250.5680 1260.7159 1282.8490 1289.1572 1301.8076 1303.3883 1303.9418 1309.2786 1311.5176 1322.3012 1328.8303 1330.5760 1332.7184 1336.8487 1353.5505 1356.8195 1364.8168 1382.5097 1392.7150 1432.7717 1441.8179 1450.7143 1469.0316 1470.8361 1474.4411 1479.4931 1480.6590 1484.7261 1493.5658 1503.3269 1550.5164 1586.0625 1592.5288 1599.2750 1614.7650 1622.1048 1652.8059 2975.2121 3007.1029 3009.7890 3015.9466 3017.1196 3019.8501 3024.6222 3045.5543 3054.7864 3067.1967 3073.1643 3081.8517 3088.2478 3088.6693 3100.6465 3116.2207 3116.6541 3132.7304 3144.6452 3163.1538 3223.4236 3241.8903 3495.6804 3513.1355 3514.7506</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="165">6.1489 5.3866 4.0386 4.8881 7.2665 6.8162 8.0626 5.9576 5.9559 5.4932 5.6946 6.1469 6.9947 5.0451 3.4170 6.4804 5.1622 6.3733 3.5637 4.7451 5.6631 3.1297 3.3325 5.3398 4.1211 9.1195 4.3309 2.3824 3.9631 3.8161 3.0707 4.7296 2.8389 5.1133 3.7608 3.5420 3.8960 3.3553 4.9442 3.1740 1.9016 3.4158 2.8017 2.5169 5.9667 1.4912 2.5316 1.4267 4.5293 3.1936 3.7088 3.9479 2.0649 4.0345 3.3486 2.6082 1.8444 1.8839 3.8141 1.7358 3.8819 3.8398 3.6609 1.4178 1.9298 2.2611 2.0835 1.9276 1.8927 1.9960 4.6962 2.4719 3.0719 1.3984 2.3214 6.1310 1.6304 2.0592 2.1264 2.9966 4.1738 4.0880 2.2153 3.1243 2.0278 1.9740 1.6336 2.1128 2.4232 2.1747 2.0157 1.2846 1.3874 1.6553 1.0635 1.6157 1.6801 1.1258 1.5012 2.0091 1.4620 1.4660 1.4909 1.5994 1.5639 1.8119 1.4145 1.4812 1.3215 1.3452 1.3386 1.4040 1.2974 1.6867 1.4857 1.3255 1.4896 4.3066 3.0149 2.2677 7.5836 5.0990 2.4602 2.1727 1.1201 1.2101 1.2133 1.3331 1.0974 1.4904 2.2009 1.0938 2.0848 6.0575 8.1671 6.1388 7.7802 6.0976 7.0878 8.3978 1.0617 1.0655 1.0599 1.0780 1.0662 1.0648 1.0589 1.0994 1.0851 1.0861 1.1045 1.1024 1.1038 1.1020 1.1041 1.0871 1.0878 1.0908 1.0958 1.1014 1.0973 1.1017 1.0765 1.0698 1.0722</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="165">0.0009 0.0016 0.0017 0.0041 0.0084 0.0119 0.0177 0.0158 0.0195 0.0195 0.0233 0.0339 0.0497 0.0406 0.0387 0.0968 0.0775 0.1104 0.0759 0.1251 0.1910 0.1143 0.1355 0.2307 0.2070 0.5026 0.2504 0.1758 0.2991 0.3016 0.2591 0.4294 0.2714 0.5239 0.4274 0.5077 0.6279 0.5576 0.8871 0.6068 0.3750 0.6921 0.5826 0.5639 1.3403 0.3418 0.5852 0.3431 1.1486 0.8444 0.9983 1.1573 0.6069 1.2211 1.0466 0.8673 0.6239 0.6386 1.4200 0.6735 1.5295 1.5709 1.5604 0.6137 0.8424 1.0022 0.9381 0.9471 0.9383 1.0101 2.4392 1.2993 1.6636 0.7900 1.3355 3.5403 0.9512 1.2027 1.2460 1.7847 2.5400 2.4960 1.3778 2.0128 1.3376 1.3582 1.1276 1.5000 1.7773 1.6780 1.5650 1.0094 1.1005 1.3281 0.8618 1.3139 1.3861 0.9371 1.3070 1.7578 1.2849 1.3058 1.3341 1.4738 1.4646 1.7569 1.3850 1.4790 1.3227 1.3476 1.3519 1.4229 1.3365 1.7548 1.5497 1.3871 1.5685 4.6487 3.2701 2.4887 8.5401 5.8272 2.9757 2.6611 1.3890 1.5386 1.5465 1.7075 1.4153 1.9251 2.8585 1.4376 2.7761 8.5801 12.1048 9.1730 11.7243 9.3676 10.9880 13.5164 5.5369 5.6766 5.6570 5.7774 5.7182 5.7214 5.7076 6.0084 5.9662 6.0203 6.1462 6.1692 6.2026 6.1938 6.2539 6.2196 6.2254 6.3071 6.3842 6.4930 6.7177 6.8221 7.7501 7.7797 7.8042</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="165">0.0919 0.3756 0.0475 3.3691 0.9513 3.7906 5.2531 1.3820 1.3381 10.5929 2.9773 5.3271 0.5124 3.1451 1.0058 3.1603 2.1395 3.8764 2.1077 3.3204 5.7078 4.4896 1.5373 3.8068 5.3550 4.3013 11.4473 0.9189 2.2046 1.8994 11.3746 44.0122 0.0325 8.3213 7.3711 38.7710 11.2068 7.6343 2.6669 30.0290 36.8428 25.4673 16.8181 62.3477 3.7072 86.9017 25.5515 109.6503 1.0846 6.5721 33.5232 5.0408 47.0057 2.6094 1.2519 15.4093 2.7412 53.1850 16.6952 25.6766 7.3537 7.8992 11.1993 5.6929 13.4255 5.2432 2.1252 6.0935 4.6453 4.4401 9.8832 1.2748 8.3782 0.0930 3.0625 0.1944 7.4520 10.9165 4.8877 6.7019 65.5837 24.8850 14.3848 110.9786 51.6925 8.1467 5.9804 46.7353 6.3182 30.7477 17.3557 8.7881 8.4069 29.4608 0.0745 7.0271 8.1354 0.9115 7.1096 3.3135 12.5399 16.7538 4.3513 5.3991 14.6731 2.3396 13.8963 2.1985 14.4573 23.6600 0.6258 7.6866 2.3530 30.3409 9.8394 2.9461 27.6451 3.0330 51.2644 98.6604 1.7727 101.2670 27.5810 5.5602 30.6867 53.8664 10.3897 188.8794 19.8017 183.0865 10.2162 1.3673 119.9178 5.0267 228.1612 23.3523 218.4033 10.7855 119.7387 196.5283 41.7312 2.3411 21.1645 26.2189 28.3328 14.4224 36.7479 15.8297 4.9775 4.2826 5.0674 6.7684 21.6821 9.2679 34.5312 7.0033 4.0088 8.6977 35.2442 25.5200 2.3116 4.9607 49.8130 67.4635 18.9117</array>
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                  <atom elementType="C"
                        id="a31"
                        x3="5.00576"
                        y3="1.934455"
                        z3="-1.185127"/>
                  <atom elementType="C"
                        id="a32"
                        x3="5.796749"
                        y3="1.188575"
                        z3="-0.279999"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.292291"
                        y3="3.052544"
                        z3="-1.344761"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.209538"
                        y3="4.135263"
                        z3="0.606297"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.479692"
                        y3="4.459347"
                        z3="0.912188"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.304424"
                        y3="2.504509"
                        z3="2.41789"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.916077"
                        y3="3.139429"
                        z3="2.84631"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.597069"
                        y3="0.520068"
                        z3="1.98601"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.055126"
                        y3="1.460753"
                        z3="1.518175"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.913005"
                        y3="1.179674"
                        z3="-1.197037"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.301576"
                        y3="0.920188"
                        z3="0.653321"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.844458"
                        y3="-0.889666"
                        z3="0.463674"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.789129"
                        y3="-1.373672"
                        z3="-1.263438"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.412226"
                        y3="1.992379"
                        z3="1.733629"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.366011"
                        y3="3.11636"
                        z3="0.33754"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.234757"
                        y3="-2.727342"
                        z3="1.158775"/>
                  <atom elementType="H"
                        id="a47"
                        x3="0.327059"
                        y3="-4.530538"
                        z3="-0.29906"/>
                  <atom elementType="H"
                        id="a48"
                        x3="0.366428"
                        y3="-3.43541"
                        z3="-1.719673"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.937398"
                        y3="-0.965966"
                        z3="-1.125732"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-1.825945"
                        y3="-1.539762"
                        z3="-1.886616"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-3.632109"
                        y3="-2.681324"
                        z3="1.815408"/>
                  <atom elementType="H"
                        id="a52"
                        x3="3.454073"
                        y3="0.69922"
                        z3="2.195745"/>
                  <atom elementType="H"
                        id="a53"
                        x3="3.055101"
                        y3="2.82669"
                        z3="-1.568686"/>
                  <atom elementType="H"
                        id="a54"
                        x3="5.841657"
                        y3="0.171161"
                        z3="1.646592"/>
                  <atom elementType="H"
                        id="a55"
                        x3="5.437527"
                        y3="2.285355"
                        z3="-2.12932"/>
                  <atom elementType="H"
                        id="a56"
                        x3="6.839969"
                        y3="0.956485"
                        z3="-0.521705"/>
                  <atom elementType="H"
                        id="a57"
                        x3="3.811575"
                        y3="-4.85905"
                        z3="-0.020199"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a4 a57" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a41" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a49" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a53" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a55" order="S"/>
                  <bond atomRefs2="a32 a56" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">414.2658999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H25N5O5/c28-19-12-26-11-15(23-13-26)10-17(22(31)32)25-20(29)16(9-14-5-2-1-3-6-14)24-21(30)18-7-4-8-27(18)19/h1-3,5-6,11,13,16-18,24-25,31H,4,7-10,12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,30,31,13,28,29,12,14,19,22,24,18,26,25,23,17,21,11,16,20,15,27,10,7,9,8,6,2,3,1,4,5/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,11.3,13.3,14.3,15.3,19.3,20.3,21.3,22.3,23.2,28.1,29.1,30.1,32.1/rA:57O1O1O1OO1NNNNN2CCCCC3C3CCCC3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s6;s11;s12;s6s13;s1s7s11;s2s6;s7;s8s16;s17;s3s9s17;s9;s21;s10s22;s8s23;s19;s8s10;s4s5s21;s25;s25;s28;s29;s30s31;s11;s12;s12;s13;s13;s14;s14;s17;s7;s18;s18;s19;s19;s21;s22;s22;s9;s24;s26;s28;s29;s30;s31;s32;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
