<?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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000171230</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-Sep-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,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.9617"
                        y3="-1.0944"
                        z3="-0.9040"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.9634"
                        y3="-4.1470"
                        z3="-0.6729"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.4738"
                        y3="-0.4941"
                        z3="-2.2830"/>
                  <atom elementType="O" id="a4" x3="5.2300" y3="2.9934" z3="0.6177"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.9219"
                        y3="-2.4011"
                        z3="0.2784"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-4.7206"
                        y3="-1.0768"
                        z3="0.7952"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-4.1007"
                        y3="3.1212"
                        z3="-0.8127"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-5.2260"
                        y3="1.1554"
                        z3="-0.4593"/>
                  <atom elementType="N"
                        id="a9"
                        x3="3.1114"
                        y3="-0.3233"
                        z3="-0.3949"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-1.3030"
                        y3="-0.0414"
                        z3="0.5648"/>
                  <atom elementType="N"
                        id="a11"
                        x3="4.8404"
                        y3="1.2401"
                        z3="-0.8276"/>
                  <atom elementType="N"
                        id="a12"
                        x3="-0.7497"
                        y3="1.1499"
                        z3="0.3287"/>
                  <atom elementType="N"
                        id="a13"
                        x3="-1.7305"
                        y3="1.9533"
                        z3="-0.0685"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.0984"
                        y3="-1.9574"
                        z3="-0.1387"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.9612"
                        y3="-3.1244"
                        z3="0.3208"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.3388"
                        y3="-2.5117"
                        z3="0.4239"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.3266"
                        y3="-1.4846"
                        z3="-0.6965"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.4671"
                        y3="-1.1461"
                        z3="1.0198"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.8190"
                        y3="0.3920"
                        z3="0.7592"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.1593"
                        y3="0.0912"
                        z3="-1.2446"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.6341"
                        y3="-0.0551"
                        z3="0.3354"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.4728"
                        y3="1.4910"
                        z3="1.1554"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.5905"
                        y3="1.9907"
                        z3="0.3112"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.8910"
                        y3="1.2305"
                        z3="-0.0699"/>
                  <atom elementType="C"
                        id="a25"
                        x3="3.1416"
                        y3="2.2464"
                        z3="2.4022"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-3.5134"
                        y3="-1.1678"
                        z3="0.4918"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-4.1526"
                        y3="1.7884"
                        z3="-0.4480"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-3.7483"
                        y3="-3.5620"
                        z3="0.4195"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-5.3299"
                        y3="3.7435"
                        z3="-1.2034"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.6919"
                        y3="-2.2903"
                        z3="-0.8183"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.6141"
                        y3="-3.5750"
                        z3="1.2554"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.1511"
                        y3="-3.2327"
                        z3="0.2823"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.4658"
                        y3="-2.0797"
                        z3="1.4210"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.6654"
                        y3="-1.9485"
                        z3="-1.6296"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.2888"
                        y3="-0.7153"
                        z3="1.6727"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.0761"
                        y3="-1.7745"
                        z3="1.6786"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.5658"
                        y3="-4.8471"
                        z3="-0.3684"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.0203"
                        y3="0.0271"
                        z3="1.3774"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.5993"
                        y3="1.5577"
                        z3="-1.4243"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.0029"
                        y3="2.2660"
                        z3="3.0778"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.3037"
                        y3="1.7951"
                        z3="2.9442"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.8640"
                        y3="3.2779"
                        z3="2.1619"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.1328"
                        y3="-4.4431"
                        z3="0.2201"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.1361"
                        y3="-3.6259"
                        z3="1.4403"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.5672"
                        y3="-3.5314"
                        z3="-0.3052"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-6.0434"
                        y3="3.7208"
                        z3="-0.3746"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.1182"
                        y3="4.7852"
                        z3="-1.4581"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-5.7426"
                        y3="3.2418"
                        z3="-2.0836"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a37" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a28 a43" order="S"/>
                  <bond atomRefs2="a29 a48" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a29 a47" order="S"/>
               </bondArray>
               <formula concise="C 16 H 19 N 5 O 8"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">390.19989999999973</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/C16H19N5O8/c1-7-5-20(16(26)17-13(7)23)10-4-8(22)9(29-10)6-21-12(15(25)28-3)11(18-19-21)14(24)27-2/h5,8-10,17,22H,4,6H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,29,28,16,19,18,22,15,14,17,24,21,23,27,26,20,11,13,12,9,10,2,4,8,6,3,7,5,1/CRV:5.3,7.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,23.1,24.1,25.1,26.1/rA:48OOO1O1OO1OO1NNNN2N2CCCCCC3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10;s12;s1;s2s14;s15;s1s9s16;s10s14;s9;s3s9s11;s10;s19;s4s11s22;s13s21;s22;s5s6s21;s7s8s24;s5;s7;s14;s15;s16;s16;s17;s18;s18;s2;s19;s11;s25;s25;s25;s28;s28;s28;s29;s29;s29;/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-9490.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=000171230.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7500MB</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">000171230</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">16 16 16 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 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="48">15.9949146 15.9949146 15.9949146 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 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="48">0 0 0 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 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="48">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="50">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">1 1 2 2 3 4 5 5 6 7 7 8 9 9 9 10 10 10 11 11 11 12 13 14 14 14 15 15 16 16 16 17 18 18 19 19 21 21 22 22 24 25 25 25 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">14 17 15 37 20 23 26 28 26 27 29 27 17 19 20 12 18 21 20 23 39 13 24 15 18 30 16 31 17 32 33 34 35 36 22 38 24 26 23 25 27 40 41 42 43 44 45 46 47 48</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="50">1.4407 1.4347 1.4259 0.9725 1.2328 1.2281 1.3844 1.432 1.2481 1.3828 1.4321 1.2462 1.4337 1.3889 1.4113 1.3346 1.4581 1.3508 1.3992 1.3866 1.0163 1.3286 1.3672 1.5223 1.5232 1.0942 1.5112 1.0941 1.52 1.0953 1.0941 1.0957 1.0878 1.0953 1.3387 1.0739 1.3722 1.4268 1.4872 1.4949 1.4303 1.0948 1.0952 1.0949 1.0931 1.0938 1.0939 1.0938 1.0931 1.094</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="87">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">14 15 26 27 17 17 19 12 12 18 20 20 23 10 12 1 1 1 15 15 18 2 2 2 14 14 16 15 15 15 17 17 32 1 1 1 9 9 16 10 10 10 14 14 35 9 9 22 3 3 9 10 10 24 19 19 23 4 4 11 13 13 21 22 22 22 40 40 41 5 5 6 7 7 8 5 5 5 43 43 44 7 7 7 46 46 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">1 2 5 7 9 9 9 10 10 10 11 11 11 12 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">17 37 28 29 19 20 20 18 21 21 23 39 39 13 24 15 18 30 18 30 30 14 16 31 16 31 31 17 32 33 32 33 33 9 16 34 16 34 34 14 35 36 35 36 36 22 38 38 9 11 11 24 26 26 23 25 25 11 22 22 21 27 27 40 41 42 41 42 42 6 21 21 8 24 24 43 44 45 44 45 45 46 47 48 47 48 48</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="87">109.2885 107.3998 117.4173 117.2955 118.4711 121.1763 120.3527 119.5918 112.8025 127.6057 126.9786 116.4308 116.5906 106.6551 107.8927 106.2549 107.9039 106.5654 112.902 111.3215 111.487 109.895 109.6881 107.484 103.0877 113.1888 113.4471 102.4951 113.5993 109.1525 110.8218 113.9475 106.9569 109.3233 107.3393 106.6271 112.823 110.6595 109.8242 112.2736 106.5958 107.6736 114.1709 110.9955 104.6293 124.4633 117.3818 118.1509 123.8553 121.111 115.0337 103.0112 126.6259 130.3629 118.3517 123.6037 118.0446 123.5781 121.6019 114.82 109.6386 122.8711 127.4903 110.4513 111.9633 110.4369 107.6896 108.5436 107.6285 121.0453 114.4909 124.4638 121.3005 114.3663 124.3332 108.0913 110.1156 110.124 108.8302 108.8564 110.7608 110.1297 108.1468 110.1227 108.8237 110.7347 108.8221</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="118">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="118">17 17 17 14 14 14 37 37 37 28 28 26 26 26 29 29 27 27 27 19 19 19 20 20 20 17 17 20 20 17 17 19 19 18 21 12 12 12 21 21 21 12 12 18 18 23 23 39 39 20 20 39 39 10 12 12 1 1 1 18 18 18 30 30 30 1 1 1 15 15 15 30 30 30 2 2 2 14 14 14 31 31 31 15 15 15 32 32 32 33 33 33 9 9 38 38 10 10 26 26 10 10 24 24 19 19 25 25 19 19 19 23 23 23 13 13 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="118">1 1 1 1 1 1 2 2 2 5 5 5 5 5 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="118">14 14 14 17 17 17 15 15 15 26 26 28 28 28 27 27 29 29 29 17 17 17 17 17 17 19 19 19 19 20 20 20 20 12 12 18 18 18 18 18 18 21 21 21 21 20 20 20 20 23 23 23 23 13 24 24 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 22 22 22 22 24 24 24 24 26 26 26 26 23 23 23 23 25 25 25 25 25 25 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="118">15 18 30 9 16 34 14 16 31 6 21 43 44 45 8 24 46 47 48 1 16 34 1 16 34 22 38 22 38 3 11 3 11 13 13 14 35 36 14 35 36 24 26 24 26 3 9 3 9 4 22 4 22 24 21 27 2 16 31 2 16 31 2 16 31 10 35 36 10 35 36 10 35 36 17 32 33 17 32 33 17 32 33 1 9 34 1 9 34 1 9 34 23 25 23 25 13 27 13 27 5 6 5 6 4 11 4 11 40 41 42 40 41 42 7 8 7 8</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="118">-12.7418 108.6028 -131.5494 -131.6678 -8.9781 108.6688 176.5858 63.9259 -59.839 -0.001 179.9827 -179.9597 -61.1921 61.2362 0.0044 179.9902 61.1859 179.9869 -61.2181 62.8978 -56.4569 -179.955 -117.1262 123.5192 0.0211 -179.9952 0.7375 0.0285 -179.2388 0.03 179.9945 -179.9944 -0.0298 179.9553 -0.0318 -89.9861 35.7309 147.5428 89.9989 -144.2841 -32.4722 0.0357 179.9712 -179.9502 -0.0147 179.9655 -0.0001 -0.0171 -179.9828 -179.9642 0.0301 0.0185 -179.9873 0.0134 0.0084 -179.9849 -87.665 29.2052 152.1619 154.2488 -88.8809 34.0758 27.968 144.8383 -92.205 63.524 -57.9518 -175.9058 -179.359 59.1653 -58.7887 -53.1667 -174.6424 67.4036 83.6318 -35.9804 -155.2322 -33.3849 -152.9971 87.7511 -156.1693 84.2185 -35.0333 26.8703 147.367 -88.6736 148.4025 -91.1009 32.8586 -90.9122 29.5845 153.5439 0.004 -179.9993 179.2661 -0.7372 -0.026 179.967 -179.9581 0.0349 -29.8974 150.0858 150.0202 -29.9967 179.9631 -0.0313 -0.0338 179.9718 119.826 -0.1786 -120.0961 -60.1773 179.8181 59.9006 0.0125 179.9978 -179.9796 0.0057</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="118">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">265</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">288</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 22578 NPrTT= 117069 LenC2= 18108 LenP2D= 55022.</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= 328 RedAO= T EigKep= 1.01D-03 NBF= 328</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328</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 23 out of a maximum of 265</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="138">0.00079 0.00115 0.00312 0.00583 0.00688 0.00887 0.01063 0.01250 0.01272 0.01328 0.01358 0.01488 0.01526 0.01558 0.01626 0.01681 0.01777 0.01903 0.01927 0.01982 0.02133 0.02169 0.02661 0.03172 0.03501 0.03582 0.03706 0.04259 0.04431 0.04885 0.05071 0.05274 0.05330 0.05532 0.05627 0.05752 0.05990 0.06215 0.06867 0.06951 0.07154 0.07305 0.07392 0.07623 0.08188 0.09112 0.09496 0.10282 0.10312 0.10773 0.10776 0.11870 0.12853 0.15162 0.15754 0.15962 0.15994 0.15998 0.16001 0.16006 0.16014 0.16027 0.16045 0.16072 0.16153 0.16451 0.16813 0.19321 0.20862 0.21581 0.22633 0.23130 0.23844 0.23919 0.24677 0.24915 0.24939 0.24962 0.24989 0.25001 0.25003 0.25049 0.25097 0.25860 0.26573 0.27062 0.27914 0.29261 0.29788 0.30511 0.32431 0.32766 0.33215 0.33936 0.34143 0.34191 0.34211 0.34244 0.34250 0.34311 0.34328 0.34348 0.34359 0.34367 0.34372 0.34448 0.34471 0.34486 0.34988 0.35568 0.36064 0.37394 0.38006 0.38344 0.38815 0.39898 0.40725 0.41558 0.41798 0.42420 0.42790 0.43467 0.44932 0.45934 0.46227 0.47464 0.48125 0.48639 0.51779 0.52880 0.53339 0.53916 0.56499 0.56934 0.83319 0.84334 0.89644 0.90921</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.48841770D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00202216 0.00000214 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000136 0.00000013 0.00000013</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="255">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000067 0.000016 0.008191 0.002022</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.420039e-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="50">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">1 1 2 2 3 4 5 5 6 7 7 8 9 9 9 10 10 10 11 11 11 12 13 14 14 14 15 15 16 16 16 17 18 18 19 19 21 21 22 22 24 25 25 25 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">14 17 15 37 20 23 26 28 26 27 29 27 17 19 20 12 18 21 20 23 39 13 24 15 18 30 16 31 17 32 33 34 35 36 22 38 24 26 23 25 27 40 41 42 43 44 45 46 47 48</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="50">1.483 1.4683 1.4692 0.9907 1.267 1.2657 1.4017 1.4875 1.2479 1.3871 1.4846 1.2522 1.4865 1.4004 1.4122 1.4076 1.4694 1.385 1.3975 1.4314 1.025 1.3475 1.3942 1.5465 1.5468 1.1013 1.5434 1.1095 1.5471 1.1019 1.1056 1.1034 1.103 1.102 1.3768 1.0931 1.4134 1.4804 1.4698 1.5091 1.4871 1.1053 1.1028 1.1053 1.0985 1.1027 1.102 1.1028 1.0982 1.1029</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="87">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">14 15 26 27 17 17 19 12 12 18 20 20 23 10 12 1 1 1 15 15 18 2 2 2 14 14 16 15 15 15 17 17 32 1 1 1 9 9 16 10 10 10 14 14 35 9 9 22 3 3 9 10 10 24 19 19 23 4 4 11 13 13 21 22 22 22 40 40 41 5 5 6 7 7 8 5 5 5 43 43 44 7 7 7 46 46 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">1 2 5 7 9 9 9 10 10 10 11 11 11 12 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">17 37 28 29 19 20 20 18 21 21 23 39 39 13 24 15 18 30 18 30 30 14 16 31 16 31 31 17 32 33 32 33 33 9 16 34 16 34 34 14 35 36 35 36 36 22 38 38 9 11 11 24 26 26 23 25 25 11 22 22 21 27 27 40 41 42 41 42 42 6 21 21 8 24 24 43 44 45 44 45 45 46 47 48 47 48 48</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="87">109.5405 109.5488 115.1583 115.1451 122.4612 115.1817 122.3545 117.8183 110.3271 131.8433 127.9005 115.7483 116.3446 107.2426 108.7432 106.4306 109.8359 107.7294 111.8976 110.4351 110.3534 105.5795 112.6821 110.4597 103.2967 112.2925 112.171 102.8509 113.6133 110.4947 111.4822 109.8725 108.4364 108.5949 105.6369 110.1571 114.1889 107.066 111.1696 112.4622 105.8375 108.9982 110.7633 109.0002 109.7165 122.7568 115.3453 121.8795 122.569 123.6744 113.7513 104.5095 126.4957 128.7208 119.0616 122.6772 118.2546 119.7445 126.0937 114.1618 109.1751 122.5729 127.8907 110.7859 111.2199 110.6213 109.0543 106.3124 108.6983 123.6679 111.2428 125.0879 124.3483 110.8262 124.8149 104.6761 110.1392 109.6914 111.4997 111.3379 109.4082 110.1203 104.5653 110.046 111.4393 109.3227 111.2695</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="117">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="117">17 17 17 14 14 14 37 37 37 28 28 26 26 26 29 29 27 27 27 19 19 19 20 20 20 17 17 20 20 17 17 19 19 18 21 12 12 12 21 21 21 12 12 18 18 23 23 39 39 20 20 39 39 10 12 12 1 1 1 18 18 18 30 30 30 1 1 1 15 15 15 30 30 30 2 2 2 14 14 14 31 31 31 15 15 15 32 32 32 33 33 33 9 9 38 38 10 10 26 26 10 10 24 24 19 19 25 25 19 19 19 23 23 23 13 13 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="117">1 1 1 1 1 1 2 2 2 5 5 5 5 5 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="117">14 14 14 17 17 17 15 15 15 26 26 28 28 28 27 27 29 29 29 17 17 17 17 17 17 19 19 19 19 20 20 20 20 12 12 18 18 18 18 18 18 21 21 21 21 20 20 20 20 23 23 23 23 13 24 24 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 22 22 22 22 24 24 24 24 26 26 26 26 23 23 23 23 25 25 25 25 25 25 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="117">15 18 30 9 16 34 14 16 31 6 21 43 44 45 8 24 46 47 48 1 16 34 1 16 34 22 38 22 38 3 11 3 11 13 13 14 35 36 14 35 36 24 26 24 26 3 9 3 9 4 22 4 22 24 21 27 2 16 31 2 16 31 2 16 31 10 35 36 10 35 36 10 35 36 17 32 33 17 32 33 17 32 33 1 9 34 1 9 34 1 9 34 23 25 23 25 13 27 13 27 5 6 5 6 4 11 4 11 40 41 42 40 41 42 7 8 7</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="117">-4.4024 116.9117 -122.8557 -140.3958 -17.501 102.6461 168.8222 56.7787 -69.5539 2.0591 -178.3507 177.8834 -62.1447 58.3303 -1.9623 176.9032 59.0408 178.868 -61.5427 21.4645 -96.1087 140.3857 -159.114 83.3127 -40.1929 180.021 -1.5149 0.6408 179.105 -1.5049 179.3032 177.9172 -1.2747 178.5347 -0.3814 -94.9769 26.0896 144.0297 83.6587 -155.2748 -37.3347 0.0853 -174.3067 -178.6278 6.9802 -177.8275 1.3542 1.1983 -179.6199 179.2953 -0.6934 0.2744 -179.7143 0.5199 -0.4815 -174.079 -94.1452 24.3606 145.4236 145.867 -95.6272 25.4358 22.5142 141.02 -97.917 52.5621 -65.6395 173.5543 170.5361 52.3345 -68.4717 -66.065 175.7334 54.9272 79.3635 -41.2787 -163.4112 -34.0822 -154.7244 83.1432 -155.2274 84.1303 -38.0021 32.19 151.4471 -87.2908 154.2837 -86.4592 34.8029 -85.4758 33.7813 155.0434 0.105 179.1515 -178.2604 0.7861 0.2339 173.3952 174.455 -12.3837 -29.649 149.9342 157.3156 -23.1011 179.9106 -0.1016 0.8218 -179.1904 122.0657 0.6011 -120.2996 -58.8805 179.6549 58.7541 -39.5808 139.2783 148.0888</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="117">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.9617"
                                 y3="-1.0944"
                                 z3="-0.9040">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.9634"
                                 y3="-4.1470"
                                 z3="-0.6729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.4738"
                                 y3="-0.4941"
                                 z3="-2.2830">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="5.2300" y3="2.9934" z3="0.6177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.9219"
                                 y3="-2.4011"
                                 z3="0.2784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-4.7206"
                                 y3="-1.0768"
                                 z3="0.7952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-4.1007"
                                 y3="3.1212"
                                 z3="-0.8127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-5.2260"
                                 y3="1.1554"
                                 z3="-0.4593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="3.1114"
                                 y3="-0.3233"
                                 z3="-0.3949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-1.3030"
                                 y3="-0.0414"
                                 z3="0.5648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="4.8404"
                                 y3="1.2401"
                                 z3="-0.8276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-0.7497"
                                 y3="1.1499"
                                 z3="0.3287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="-1.7305"
                                 y3="1.9533"
                                 z3="-0.0685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.0984"
                                 y3="-1.9574"
                                 z3="-0.1387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.9612"
                                 y3="-3.1244"
                                 z3="0.3208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.3388"
                                 y3="-2.5117"
                                 z3="0.4239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.3266"
                                 y3="-1.4846"
                                 z3="-0.6965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.4671"
                                 y3="-1.1461"
                                 z3="1.0198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.8190"
                                 y3="0.3920"
                                 z3="0.7592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.1593"
                                 y3="0.0912"
                                 z3="-1.2446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.6341"
                                 y3="-0.0551"
                                 z3="0.3354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.4728"
                                 y3="1.4910"
                                 z3="1.1554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.5905"
                                 y3="1.9907"
                                 z3="0.3112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.8910"
                                 y3="1.2305"
                                 z3="-0.0699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.1416"
                                 y3="2.2464"
                                 z3="2.4022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.5134"
                                 y3="-1.1678"
                                 z3="0.4918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-4.1526"
                                 y3="1.7884"
                                 z3="-0.4480">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-3.7483"
                                 y3="-3.5620"
                                 z3="0.4195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-5.3299"
                                 y3="3.7435"
                                 z3="-1.2034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.6919"
                                 y3="-2.2903"
                                 z3="-0.8183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.6141"
                                 y3="-3.5750"
                                 z3="1.2554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.1511"
                                 y3="-3.2327"
                                 z3="0.2823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.4658"
                                 y3="-2.0797"
                                 z3="1.4210">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.6654"
                                 y3="-1.9485"
                                 z3="-1.6296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.2888"
                                 y3="-0.7153"
                                 z3="1.6727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.0761"
                                 y3="-1.7745"
                                 z3="1.6786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.5658"
                                 y3="-4.8471"
                                 z3="-0.3684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.0203"
                                 y3="0.0271"
                                 z3="1.3774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.5993"
                                 y3="1.5577"
                                 z3="-1.4243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.0029"
                                 y3="2.2660"
                                 z3="3.0778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.3037"
                                 y3="1.7951"
                                 z3="2.9442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.8640"
                                 y3="3.2779"
                                 z3="2.1619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.1328"
                                 y3="-4.4431"
                                 z3="0.2201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.1361"
                                 y3="-3.6259"
                                 z3="1.4403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.5672"
                                 y3="-3.5314"
                                 z3="-0.3052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.0434"
                                 y3="3.7208"
                                 z3="-0.3746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.1182"
                                 y3="4.7852"
                                 z3="-1.4581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.7426"
                                 y3="3.2418"
                                 z3="-2.0836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a37" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a39" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                           <bond atomRefs2="a28 a45" order="S"/>
                           <bond atomRefs2="a28 a44" order="S"/>
                           <bond atomRefs2="a28 a43" order="S"/>
                           <bond atomRefs2="a29 a48" order="S"/>
                           <bond atomRefs2="a29 a46" order="S"/>
                           <bond atomRefs2="a29 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 19 N 5 O 8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">390.19989999999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H19N5O8/c1-7-5-20(16(26)17-13(7)23)10-4-8(22)9(29-10)6-21-12(15(25)28-3)11(18-19-21)14(24)27-2/h5,8-10,17,22H,4,6H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,29,28,16,19,18,22,15,14,17,24,21,23,27,26,20,11,13,12,9,10,2,4,8,6,3,7,5,1/CRV:5.3,7.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,23.1,24.1,25.1,26.1/rA:48OOO1O1OO1OO1NNNN2N2CCCCCC3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10;s12;s1;s2s14;s15;s1s9s16;s10s14;s9;s3s9s11;s10;s19;s4s11s22;s13s21;s22;s5s6s21;s7s8s24;s5;s7;s14;s15;s16;s16;s17;s18;s18;s2;s19;s11;s25;s25;s25;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  <module cmlx:templateRef="l202.rotconst">
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               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">26  C  1S</scalar>
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                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                     <array dataType="xsd:string"
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                     <matrix cols="1"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.8581 -7.8640 4.7579</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">9.2313</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-192.5308 -149.8892 -167.7625</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-18.8520 11.2469 -15.4149</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-22.4700 20.1716 2.2984 -18.8520 11.2469 -15.4149</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-22.7774 -115.1373 15.1891 -109.9927 -32.3420 -37.7672 -35.1767 24.5062 2.3088 -15.1799</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12766.9830 -4074.8729 -1113.9922 -695.8183 83.7891 -460.8434 -172.3553 68.8765 -22.8634 -2395.2543 -2161.9803 -924.7809 -287.9861 -7.2270 39.4548</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.910738"
                                 y3="-1.183254"
                                 z3="-0.583714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.052625"
                                 y3="-4.324795"
                                 z3="-0.57019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.006746"
                                 y3="-1.440024"
                                 z3="-1.117584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.504337"
                                 y3="2.996254"
                                 z3="0.296101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.049629"
                                 y3="-2.537423"
                                 z3="-0.015918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-4.898851"
                                 y3="-1.143963"
                                 z3="0.299839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-4.124597"
                                 y3="3.123173"
                                 z3="0.305833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.592867"
                                 y3="1.485727"
                                 z3="-1.291548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="3.124253"
                                 y3="-0.308216"
                                 z3="-0.280083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 x3="-1.381868"
                                 y3="-0.403509"
                                 z3="0.979158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="5.198039"
                                 y3="0.795257"
                                 z3="-0.418302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-0.761936"
                                 y3="0.847847"
                                 z3="1.155943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="-1.635605"
                                 y3="1.787967"
                                 z3="0.745398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.106472"
                                 y3="-2.222191"
                                 z3="0.104076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
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                                 y3="-3.337879"
                                 z3="0.517355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="2.447921"
                                 y3="-2.600663"
                                 z3="0.600244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="2.332967"
                                 y3="-1.542978"
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.611853"
                                 y3="-1.605515"
                                 z3="1.327372">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.563499"
                                 y3="0.84558"
                                 z3="0.281633">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.486346"
                                 y3="-0.385961"
                                 z3="-0.644849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.65618"
                                 y3="-0.240315"
                                 z3="0.461807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.290482"
                                 y3="1.992492"
                                 z3="0.508777">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="4.715086"
                                 y3="2.017973"
                                 z3="0.148033">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a24"
                                 x3="-2.805003"
                                 y3="1.158226"
                                 z3="0.321549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.680056"
                                 y3="3.240972"
                                 z3="1.096951">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.662495"
                                 y3="-1.304728"
                                 z3="0.247694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-3.927516"
                                 y3="1.898066"
                                 z3="-0.3142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-3.983782"
                                 y3="-3.663748"
                                 z3="-0.283229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-5.17881"
                                 y3="3.974665"
                                 z3="-0.300433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.629924"
                                 y3="-2.608745"
                                 z3="-0.617822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.815747"
                                 y3="-3.811038"
                                 z3="1.481375">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.318845"
                                 y3="-3.258299"
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                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.55603"
                                 y3="-2.098804"
                                 z3="1.579475">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.663062"
                                 y3="-1.953708"
                                 z3="-1.492335">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.118613"
                                 y3="-1.284875"
                                 z3="2.08912">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.293815"
                                 y3="-2.355908"
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                                 id="a37"
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                           <atom elementType="H"
                                 id="a38"
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                                 y3="0.785101"
                                 z3="0.506226">
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                           <atom elementType="H"
                                 id="a39"
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                                 y3="0.774646"
                                 z3="-0.678143">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.203653"
                                 y3="3.533744"
                                 z3="2.025241">
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
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                                 y3="3.095853"
                                 z3="1.317949">
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.785721"
                                 y3="4.091769"
                                 z3="0.399399">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.331691"
                                 y3="-4.520072"
                                 z3="-0.50256">
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                                 id="a44"
                                 x3="-4.614341"
                                 y3="-3.852138"
                                 z3="0.601499">
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.625515"
                                 y3="-3.417475"
                                 z3="-1.144533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.147418"
                                 y3="3.447679"
                                 z3="-0.285228">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.201811"
                                 y3="4.87505"
                                 z3="0.327869">
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                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.91344"
                                 y3="4.220513"
                                 z3="-1.342296">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a37" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a39" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a28 a44" order="S"/>
                           <bond atomRefs2="a28 a45" order="S"/>
                           <bond atomRefs2="a28 a43" order="S"/>
                           <bond atomRefs2="a29 a48" order="S"/>
                           <bond atomRefs2="a29 a46" order="S"/>
                           <bond atomRefs2="a29 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 19 N 5 O 8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">390.19989999999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H19N5O8/c1-7-5-20(16(26)17-13(7)23)10-4-8(22)9(29-10)6-21-12(15(25)28-3)11(18-19-21)14(24)27-2/h5,8-10,17,22H,4,6H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,29,28,16,19,18,22,15,14,17,24,21,23,27,26,20,11,13,12,9,10,2,4,8,6,3,7,5,1/CRV:5.3,7.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,23.1,24.1,25.1,26.1/rA:48OOO1O1OO1OO1NNNN2N2CCCCCC3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10;s12;s1;s2s14;s15;s1s9s16;s10s14;s9;s3s9s11;s10;s19;s4s11s22;s13s21;s22;s5s6s21;s7s8s24;s5;s7;s14;s15;s16;s16;s17;s18;s18;s2;s19;s11;s25;s25;s25;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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2.999876 5.415742 3.621673 7.707791 2.480588 2.577723 4.879572 3.862589 5.137016 1.803090 0.000000 3.894303 0.990677 4.823212 8.825005 5.438231 7.746740 10.057757 9.121183 4.855910 5.747071 6.700166 6.559166 7.676181 3.275728 2.028299 2.680063 3.474465 4.506846 5.917205 5.324389 6.560624 7.191399 7.602923 7.703731 8.408102 6.611669 8.942248 5.925125 11.344700 3.389364 2.462433 2.468773 3.605564 3.309925 4.784910 4.613940 0.000000 2.324715 5.240784 4.462848 4.583054 5.654175 6.682155 6.090309 6.386758 2.113425 3.148892 3.816266 2.349881 3.296447 3.336891 4.142446 3.518438 2.679639 3.290916 1.093065 3.411995 4.276638 2.163302 3.466153 4.320576 2.789894 5.571248 5.596475 7.101949 7.441103 4.159202 4.747360 4.435901 3.254776 3.585888 2.947216 4.383508 5.847033 0.000000 5.630822 7.238924 2.548814 2.520705 9.837037 11.295397 10.623631 10.823048 3.275048 7.839530 1.025019 7.189561 8.017693 6.826014 6.655794 5.198593 4.501918 7.479558 3.751411 2.061161 8.976261 3.360868 2.098075 9.057877 4.642086 10.111383 10.185566 11.106222 11.816012 7.612728 7.386999 5.076606 5.153121 4.532286 6.982361 8.469789 7.241412 4.841021 0.000000 5.857830 8.551013 6.153606 2.927793 8.951476 9.513597 7.538446 8.716718 4.481236 6.133780 4.177055 4.867814 5.301335 6.812797 7.344482 6.342925 5.746673 6.438718 3.267444 4.913123 7.143213 2.163946 2.847087 6.682035 1.105256 8.585713 7.681275 10.430348 8.710273 7.707935 7.742332 6.973801 5.687155 6.540467 5.721944 7.415266 8.974588 3.574961 4.882148 0.000000 4.734474 7.677312 6.168292 4.027961 7.430999 7.833913 5.822721 6.918840 4.054147 4.616073 4.602770 3.271561 3.545218 5.658087 6.503768 5.802455 5.042918 5.199712 2.654797 4.924664 5.482550 2.167518 3.489368 4.922839 1.102796 6.950083 5.895445 8.918515 7.033602 6.426843 6.954263 6.637379 5.286675 5.874174 4.691268 6.192325 8.265171 2.451827 5.508925 1.798217 0.000000 5.684008 8.647675 6.151010 2.932865 8.841379 9.299218 6.978497 8.005893 4.464993 6.157308 4.165922 4.866339 4.997534 6.865252 7.620615 6.703961 5.727652 6.698036 3.255916 4.902311 6.955943 2.161877 2.843636 6.314105 1.105259 8.409797 7.098528 10.316986 7.996077 7.589351 8.216193 7.369535 6.306230 6.335731 6.235136 7.750051 9.160615 3.551087 4.873313 1.769016 1.794231 0.000000 5.398069 4.389184 8.910358 11.627916 2.060893 3.807617 7.726668 6.187300 7.711579 4.789926 10.050678 6.178093 6.650223 4.179620 4.693514 6.189040 6.399363 4.386435 8.009897 8.844932 4.438766 9.342883 10.388452 5.761912 9.946525 3.318245 6.448487 1.098462 8.695589 3.311496 4.651878 6.835540 6.697960 6.595676 5.393321 3.735049 5.143946 7.243202 10.895656 10.675414 9.259112 10.601890 0.000000 6.249334 5.806097 10.066720 12.222168 2.134948 2.739736 6.998730 5.663646 8.557009 4.741787 10.905094 6.102318 6.379996 5.018987 5.732585 7.172289 7.406861 4.646947 8.584420 9.817854 4.110860 9.831303 11.031865 5.334400 10.186555 2.742350 5.863026 1.102650 7.898794 4.348373 5.501066 7.956869 7.446129 7.806969 5.586118 3.821530 6.589415 7.670907 11.822209 10.848932 9.355378 10.858518 1.819416 0.000000 5.996363 5.778787 9.833183 12.075813 2.128775 2.707357 6.718226 4.905514 8.394860 4.910733 10.713391 6.197775 6.293491 5.037800 5.957089 7.331093 7.233300 5.050050 8.478769 9.615913 4.068532 9.729553 10.884010 5.138162 10.135608 2.707288 5.425093 1.101960 7.460722 4.110502 6.054554 8.103904 7.793183 7.442240 6.124643 4.544983 6.639328 7.606122 11.608315 10.939049 9.346748 10.662969 1.817094 1.799356 0.000000 8.447024 10.598735 12.206466 11.674979 6.744647 4.794205 2.132244 2.697882 10.003532 6.256260 11.652144 6.151383 4.916634 8.450451 9.956579 10.547338 9.842767 7.666663 9.108915 11.309423 5.133040 9.582378 10.964751 4.096524 8.937418 5.389269 2.707417 7.433285 1.102790 8.199611 10.212518 11.624000 10.487640 10.404645 8.203520 7.836925 11.575616 8.132000 12.629158 9.632663 7.928588 8.982457 8.453438 7.511586 7.084133 0.000000 8.654322 11.160718 12.090662 10.869797 7.726243 6.026698 2.056684 3.805369 9.826453 6.548231 11.196355 6.051161 4.735212 8.865595 10.350448 10.699479 9.934172 8.004026 8.748646 11.067285 5.715342 8.970000 10.321825 4.422613 8.086131 6.369111 3.301290 8.646855 1.098174 8.820638 10.629661 11.779952 10.506438 10.573613 8.327880 8.343076 12.105404 7.849397 12.148424 8.679400 7.109056 8.026164 9.615367 8.751216 8.441922 1.818639 0.000000 7.981053 10.450472 11.423758 10.616649 7.134618 5.610207 2.131375 2.753979 9.286667 6.264402 10.715790 5.903478 4.584752 8.294573 9.832755 10.222110 9.295140 7.718379 8.362531 10.491044 5.314978 8.700281 9.989033 4.073265 8.035583 5.883980 2.724480 8.009211 1.102878 8.093956 10.261701 11.265303 10.210950 9.774809 8.210084 8.122080 11.414595 7.502878 11.644197 8.814712 7.133686 7.894755 8.922158 8.308759 7.645971 1.799269 1.816873 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2217758 0.0997424 0.0724736</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= 308 308 309 309 310 MxSgAt= 48 MxSgA2= 48.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 22578 NPrTT= 117069 LenC2= 17966 LenP2D= 54435.</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= 328 RedAO= T EigKep= 1.31D-03 NBF= 328</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328</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= 310 312 312 312 312 MxSgAt= 48 MxSgA2= 48.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1494.09917163987</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1494.09653021519</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.002641424684</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1494.22495503625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.128424821061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1491.13439913192</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">3.090555904328</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1494.47214431279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-3.337745180866</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1494.46189677916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.010247533628</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1494.66711148201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.205214702855</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1494.75720821356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.090096731550</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1494.76919511990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011986906336</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1494.77024920628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001054086380</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1494.77041524799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000166041706</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1494.77044604382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030795834</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1494.77067261164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000226567818</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1494.77066439563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008216011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1494.77067675662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012360991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1494.77067833949</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001582869</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1494.77067923919</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000899703</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1494.77067928626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000047066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1494.77067928883</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002575</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1494.77067928904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000213</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1494.77067928915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000103</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">-1494.77067929</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.490521515555e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.315687113697e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.421797724323e+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=      345334 IEndB=      345334 NGot=   983040000 MDV=   982819219</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   982819219 LenY=   982711194</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-3.37621282e-01 -3.09393368e+00 1.87189699e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="48">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="48">8 8 8 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 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">-0.010410045 0.013960196 -0.013686727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015885573 -0.007031678 -0.027639425</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008236803 -0.022500027 -0.032496998</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.034403821 0.042970232 0.005441039</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032612844 0.006927379 -0.008707050</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004340772 -0.003417380 0.006095690</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.033038289 0.002675052 0.005679353</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014342814 -0.005231722 -0.004410740</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016278176 0.014111430 0.001954597</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018400980 -0.049866028 0.014010763</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001468342 -0.006284273 -0.003790087</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.033089547 0.030504054 0.002475512</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007195901 0.028450767 -0.008647947</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010192006 -0.001940636 -0.002155070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001679357 -0.006322591 0.014481506</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007124465 -0.004331990 0.013660576</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015898841 -0.009154526 -0.012306879</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012623355 -0.006562026 0.014449592</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006810546 -0.009339879 0.000110068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006951816 0.009965104 0.013234097</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000800539 -0.010200899 -0.002653453</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017365142 0.016587147 -0.002112324</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.037715417 -0.022288201 0.019939147</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005780356 0.023121689 -0.004381530</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001171270 -0.001021308 0.000699657</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.035890334 -0.017755359 0.010267835</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032142467 0.014923907 -0.010913546</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011826472 -0.016761754 0.001883278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015049996 0.006812210 -0.004555567</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006410950 -0.003682696 0.001671760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003864979 0.002916594 0.012821092</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002344943 -0.003997639 -0.000356641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003532111 0.007117583 0.004085263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009376406 0.003684544 -0.004163609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010452253 0.003766247 -0.000341049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004368065 -0.005484502 -0.000830136</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008631069 -0.013664904 0.000068548</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009722277 -0.005104705 0.001550873</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004646727 -0.000095969 -0.006536237</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005426321 0.003776235 0.003489184</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005262789 -0.003525209 0.001473215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001001744 0.006455976 0.000046951</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006988172 -0.000661551 -0.002233077</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006762423 -0.000059111 0.004717441</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007234649 0.000371247 -0.000915371</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007553625 -0.002352498 0.002724920</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006637926 0.003526795 0.000149878</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006421248 -0.003985329 -0.003348375</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.049866028</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013533561</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1494.82267276204</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1494.82270419276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031430727</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1494.82270272294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001469822</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1494.82294402641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000241303471</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1494.82294614480</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002118383</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1494.82294419933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001945465</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1494.82294834081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004141482</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1494.82294846076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000119950</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1494.82294846433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003572</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1494.82294846458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000249</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1494.82294846466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1494.82294846467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</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">-1494.82294846</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.488343971804e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.215248394180e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.373167419608e+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=      345334 IEndB=      345334 NGot=   983040000 MDV=   982819219</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   982819219 LenY=   982711194</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="328">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="328">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="328">-18.842763 -18.818238 -18.798976 -18.793959 -18.793747 -18.772699 -18.752687 -18.740315 -14.125982 -14.092619 -14.073302 -14.058835 -14.052238 -10.070659 -10.048622 -10.047615 -10.016708 -10.010966 -10.002330 -9.996888 -9.988650 -9.985664 -9.978686 -9.975986 -9.957867 -9.955339 -9.937563 -9.924495 -9.887257 -1.047419 -1.037958 -1.020579 -0.996719 -0.981843 -0.965445 -0.958663 -0.950039 -0.942935 -0.897216 -0.881124 -0.851771 -0.789633 -0.754685 -0.749151 -0.728767 -0.702619 -0.684185 -0.670517 -0.645234 -0.622480 -0.614382 -0.613246 -0.607568 -0.575351 -0.559909 -0.551244 -0.532124 -0.519062 -0.511694 -0.502587 -0.490384 -0.482800 -0.478774 -0.469907 -0.467892 -0.453498 -0.446021 -0.440796 -0.434785 -0.430127 -0.427184 -0.418847 -0.413902 -0.406505 -0.400456 -0.399875 -0.393762 -0.384221 -0.382675 -0.378335 -0.373033 -0.364317 -0.361157 -0.360366 -0.358397 -0.348310 -0.341058 -0.337861 -0.330367 -0.320840 -0.316711 -0.309643 -0.307414 -0.303544 -0.294857 -0.290019 -0.272876 -0.267250 -0.260340 -0.256537 -0.254933 -0.249252 -0.243348 -0.239417 -0.236954 -0.209924 -0.203480 -0.122772 -0.083536 -0.070710 -0.047189 -0.036958 0.006377 0.010131 0.018551 0.023564 0.038206 0.042360 0.051262 0.056137 0.064873 0.068545 0.072303 0.076544 0.078627 0.090978 0.092501 0.094057 0.104673 0.110057 0.113660 0.120101 0.124479 0.133530 0.140179 0.141045 0.146238 0.150394 0.155371 0.161433 0.166802 0.169807 0.170495 0.170551 0.174107 0.177603 0.181601 0.186613 0.187492 0.193408 0.198599 0.202527 0.214660 0.217953 0.220699 0.224024 0.230692 0.230898 0.238994 0.244156 0.248980 0.254645 0.259437 0.261948 0.266708 0.271224 0.272899 0.273644 0.282560 0.289778 0.298501 0.302515 0.306322 0.310061 0.313735 0.318006 0.321650 0.325803 0.329214 0.340802 0.349642 0.356700 0.360275 0.362263 0.365798 0.372833 0.374150 0.377798 0.380815 0.394184 0.404213 0.405650 0.415926 0.420312 0.429198 0.448453 0.449838 0.454774 0.456344 0.464233 0.467905 0.472515 0.475690 0.482819 0.492358 0.498752 0.514127 0.521666 0.532990 0.535091 0.540044 0.554995 0.564541 0.567666 0.588562 0.598671 0.613526 0.631130 0.636020 0.644997 0.648799 0.653945 0.666812 0.680569 0.683638 0.706180 0.711651 0.723433 0.738495 0.746678 0.765146 0.768899 0.776561 0.783535 0.789273 0.792766 0.803389 0.810152 0.815325 0.821324 0.829690 0.839373 0.842376 0.847417 0.858494 0.863084 0.866060 0.867502 0.886793 0.900121 0.909032 0.920289 0.941133 0.943987 0.956098 0.960113 0.983014 0.992305 1.003471 1.011824 1.027056 1.037477 1.041445 1.046183 1.049029 1.058359 1.068339 1.079434 1.084735 1.090904 1.104761 1.107224 1.118913 1.139538 1.147666 1.172203 1.188150 1.191006 1.221387 1.228388 1.244788 1.253034 1.267299 1.287773 1.335093 1.359352 1.393000 1.448737 1.489861 1.524411 1.542719 1.636922 1.658813 1.680597 1.702075 1.711841 1.719073 1.740815 1.830773 22.247835 22.312111 22.394440 22.428898 22.478044 22.493434 22.494851 22.509425 22.535231 22.550938 22.559049 22.603392 22.621606 22.631311 22.677279 22.738444 31.350354 31.453414 31.457997 31.484852 31.518865 41.468208 41.490171 41.493475 41.519206 41.540391 41.543864 41.558187 41.564278</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="328">29.116016 29.115748 29.116681 29.116641 29.117997 29.116944 29.117686 29.117462 22.044008 22.047636 22.044347 22.045814 22.043545 15.956364 15.958504 15.956323 15.960241 15.956836 15.952906 15.959523 15.957764 15.956255 15.951604 15.958447 15.954106 15.958377 15.955160 15.954566 15.956215 2.128864 2.287241 2.486168 2.193028 2.342408 2.820494 2.579119 2.543911 2.824236 2.263013 2.121021 2.201366 1.883477 1.771060 1.672984 1.701450 1.738388 1.698795 1.816747 1.646382 1.748682 1.558539 1.833572 1.709232 1.675652 1.755825 1.525267 1.918152 1.635283 1.550072 1.454346 1.644124 1.565245 1.446876 1.427714 1.375326 1.512267 1.417884 1.511255 1.966009 1.340930 1.582362 1.523557 2.137443 1.645181 1.515216 1.490438 1.516732 1.623814 1.476265 2.198540 1.281948 1.337331 1.634181 1.442068 1.767242 1.696562 2.114580 1.563755 1.409733 2.090975 2.105143 2.025942 1.725575 1.957556 1.835941 2.289456 1.961831 2.132121 2.383550 2.245212 2.244128 2.250752 2.191093 2.440187 2.362707 2.409629 1.807119 2.197888 2.302029 1.870215 2.340459 2.213811 2.095913 1.584099 2.041294 2.225086 1.888092 2.025221 1.915216 1.843761 1.889188 1.507019 1.767694 1.420391 1.517184 1.351301 1.855057 1.508938 1.824944 1.850402 1.518245 1.836810 1.845698 2.141574 2.064922 1.847718 2.160709 1.562283 1.895861 1.600086 1.345850 1.349173 1.910286 1.494232 1.602395 1.764292 1.235086 1.797262 1.677870 1.723957 1.937688 1.902246 1.326711 1.471029 1.541637 1.588320 1.603761 1.455164 1.833994 2.057742 2.052492 1.496428 1.713031 1.661629 1.615927 1.614141 1.793772 2.161810 2.024076 1.722477 1.924812 1.825217 1.918255 1.968256 1.753958 2.314967 1.944807 2.118274 1.918932 1.950010 1.816126 2.409996 1.924984 2.597619 2.035006 2.062944 1.687357 2.200618 1.864769 1.748976 1.940605 1.980169 1.935445 2.267999 2.121917 2.049766 2.497822 2.489722 2.524776 2.827809 1.866000 2.073643 2.060698 1.910391 1.995932 2.698656 2.541703 2.280644 2.141012 2.499125 2.602208 2.309405 2.256422 2.572804 2.125475 2.461517 2.179497 2.107603 2.444659 2.532778 2.412475 2.293612 2.451399 2.253908 2.449821 2.346820 2.524992 2.574041 2.529115 2.437610 2.535027 2.646961 2.681883 2.591403 2.592151 2.558558 2.619542 2.803855 2.798319 2.765240 2.748214 2.776977 2.773035 2.841256 2.780044 2.769015 2.744611 2.904913 2.665544 2.713230 2.786621 2.750955 2.909489 3.001392 3.002569 2.837723 2.894967 2.906901 2.766198 2.946198 2.899861 2.673157 2.583225 2.666639 2.871147 2.652801 2.719348 2.593380 2.774711 2.762199 2.828109 2.802037 2.881186 2.868052 2.813213 2.823999 3.045993 3.013266 3.122611 3.092889 3.185990 3.342060 2.916595 3.042092 3.059428 3.393352 3.844124 3.754736 4.074618 3.534560 3.636063 5.065480 5.069988 5.132325 5.325521 5.152059 5.061663 5.369853 5.257105 57.417470 57.403716 57.403836 57.411421 57.391851 57.395484 57.405737 57.400210 57.399988 57.394159 57.393442 57.391046 57.373827 57.394745 57.395455 57.397526 80.105867 80.050398 80.074825 80.072817 80.057283 105.849698 105.849571 105.847089 105.841422 105.839798 105.844180 105.842424 105.843100</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.488343971804D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT19173.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-24T23:17:23.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="48">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="48">O O O 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 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="48">-0.214613 -0.407090 -0.239899 -0.217601 -0.281845 -0.170134 -0.227878 -0.213656 -0.138449 -0.132233 -0.391994 -0.017388 -0.040776 -0.046250 -0.176457 -0.606513 -0.046766 -0.450621 -0.131558 0.207746 0.177587 0.160141 0.087698 -0.118469 -0.766500 0.198951 0.223635 -0.507925 -0.509917 0.318201 0.233329 0.277858 0.259915 0.294025 0.248736 0.255155 0.348811 0.235024 0.360949 0.243504 0.203741 0.260101 0.239612 0.242548 0.257356 0.239771 0.241371 0.238768</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="102">-18.77270 -18.75269 -18.74031 -14.12598 -14.09262 -14.07330 -14.05883 -14.05224 -10.07066 -10.04862 -10.04761 -10.01671 -10.01097 -10.00233 -9.99689 -9.98865 -9.98566 -9.97869 -9.97599 -9.95787 -9.95534 -9.93756 -9.92450 -9.88726 -1.04742 -1.03796 -1.02058 -0.99672 -0.98184 -0.96545 -0.95866 -0.95004 -0.94293 -0.89722 -0.88112 -0.85177 -0.78963 -0.75469 -0.74915 -0.72877 -0.70262 -0.68419 -0.67052 -0.64523 -0.62248 -0.61438 -0.61325 -0.60757 -0.57535 -0.55991 -0.55124 -0.53212 -0.51906 -0.51169 -0.50259 -0.49038 -0.48280 -0.47877 -0.46991 -0.46789 -0.45350 -0.44602 -0.44080 -0.43479 -0.43013 -0.42718 -0.41885 -0.41390 -0.40651 -0.40046 -0.39987 -0.39376 -0.38422 -0.38267 -0.37833 -0.37303 -0.36432 -0.36116 -0.36037 -0.35840 -0.34831 -0.34106 -0.33786 -0.33037 -0.32084 -0.31671 -0.30964 -0.30741 -0.30354 -0.29486 -0.29002 -0.27288 -0.26725 -0.26034 -0.25654 -0.25493 -0.24925 -0.24335 -0.23942 -0.23695 -0.20992 -0.20348</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="221">-0.12277 -0.08354 -0.07071 -0.04719 -0.03696 0.00638 0.01013 0.01855 0.02356 0.03821 0.04236 0.05126 0.05614 0.06487 0.06855 0.07230 0.07654 0.07863 0.09098 0.09250 0.09406 0.10467 0.11006 0.11366 0.12010 0.12448 0.13353 0.14018 0.14105 0.14624 0.15039 0.15537 0.16143 0.16680 0.16981 0.17049 0.17055 0.17411 0.17760 0.18160 0.18661 0.18749 0.19341 0.19860 0.20253 0.21466 0.21795 0.22070 0.22402 0.23069 0.23090 0.23899 0.24416 0.24898 0.25465 0.25944 0.26195 0.26671 0.27122 0.27290 0.27364 0.28256 0.28978 0.29850 0.30252 0.30632 0.31006 0.31373 0.31801 0.32165 0.32580 0.32921 0.34080 0.34964 0.35670 0.36028 0.36226 0.36580 0.37283 0.37415 0.37780 0.38081 0.39418 0.40421 0.40565 0.41593 0.42031 0.42920 0.44845 0.44984 0.45477 0.45634 0.46423 0.46790 0.47251 0.47569 0.48282 0.49236 0.49875 0.51413 0.52167 0.53299 0.53509 0.54004 0.55499 0.56454 0.56767 0.58856 0.59867 0.61353 0.63113 0.63602 0.64500 0.64880 0.65394 0.66681 0.68057 0.68364 0.70618 0.71165 0.72343 0.73850 0.74668 0.76515 0.76890 0.77656 0.78353 0.78927 0.79277 0.80339 0.81015 0.81533 0.82132 0.82969 0.83937 0.84238 0.84742 0.85849 0.86308 0.86606 0.86750 0.88679 0.90012 0.90903 0.92029 0.94113 0.94399 0.95610 0.96011 0.98301 0.99231 1.00347 1.01182 1.02706 1.03748 1.04145 1.04618 1.04903 1.05836 1.06834 1.07943 1.08473 1.09090 1.10476 1.10722 1.11891 1.13954 1.14767 1.17220 1.18815 1.19101 1.22139 1.22839 1.24479 1.25303 1.26730 1.28777 1.33509 1.35935 1.39300 1.44874 1.48986 1.52441 1.54272 1.63692 1.65881 1.68060 1.70208 1.71184 1.71907 1.74082 1.83077 22.24784 22.31211 22.39444 22.42890 22.47804 22.49343 22.49485 22.50943 22.53523 22.55094 22.55905 22.60339 22.62161 22.63131 22.67728 22.73844 31.35035 31.45341 31.45800 31.48485 31.51886 41.46821 41.49017 41.49347 41.51921 41.54039 41.54386 41.55819 41.56428</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="328">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                        x3="2.78572103"
                        y3="4.09176885"
                        z3="0.3993995"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.33169109"
                        y3="-4.52007213"
                        z3="-0.50256047"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.61434111"
                        y3="-3.85213752"
                        z3="0.60149858"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.62551547"
                        y3="-3.41747531"
                        z3="-1.14453294"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-6.14741792"
                        y3="3.44767887"
                        z3="-0.28522791"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.20181066"
                        y3="4.87504967"
                        z3="0.32786938"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.91343976"
                        y3="4.2205129"
                        z3="-1.34229592"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a37" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a28 a43" order="S"/>
                  <bond atomRefs2="a29 a48" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a29 a47" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">390.19989999999973</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H19N5O8/c1-7-5-20(16(26)17-13(7)23)10-4-8(22)9(29-10)6-21-12(15(25)28-3)11(18-19-21)14(24)27-2/h5,8-10,17,22H,4,6H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,29,28,16,19,18,22,15,14,17,24,21,23,27,26,20,11,13,12,9,10,2,4,8,6,3,7,5,1/CRV:5.3,7.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,23.1,24.1,25.1,26.1/rA:48OOO1O1OO1OO1NNNN2N2CCCCCC3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10;s12;s1;s2s14;s15;s1s9s16;s10s14;s9;s3s9s11;s10;s19;s4s11s22;s13s21;s22;s5s6s21;s7s8s24;s5;s7;s14;s15;s16;s16;s17;s18;s18;s2;s19;s11;s25;s25;s25;s28;s28;s28;s29;s29;s29;/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-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000171230</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">138</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H19N5O8)]</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="0.91074"
                        y3="-1.18325"
                        z3="-0.58371"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.05262"
                        y3="-4.32479"
                        z3="-0.57019"/>
                  <atom elementType="O"
                        id="a3"
                        x3="5.00675"
                        y3="-1.44002"
                        z3="-1.11758"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.50434"
                        y3="2.99625"
                        z3="0.2961"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.04963"
                        y3="-2.53742"
                        z3="-0.01592"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-4.89885"
                        y3="-1.14396"
                        z3="0.29984"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-4.1246"
                        y3="3.12317"
                        z3="0.30583"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-4.59287"
                        y3="1.48573"
                        z3="-1.29155"/>
                  <atom elementType="N"
                        id="a9"
                        x3="3.12425"
                        y3="-0.30822"
                        z3="-0.28008"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-1.38187"
                        y3="-0.40351"
                        z3="0.97916"/>
                  <atom elementType="N"
                        id="a11"
                        x3="5.19804"
                        y3="0.79526"
                        z3="-0.4183"/>
                  <atom elementType="N"
                        id="a12"
                        x3="-0.76194"
                        y3="0.84785"
                        z3="1.15594"/>
                  <atom elementType="N"
                        id="a13"
                        x3="-1.63561"
                        y3="1.78797"
                        z3="0.7454"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.10647"
                        y3="-2.22219"
                        z3="0.10408"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.09451"
                        y3="-3.33788"
                        z3="0.51736"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.44792"
                        y3="-2.60066"
                        z3="0.60024"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.33297"
                        y3="-1.54298"
                        z3="-0.52291"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.61185"
                        y3="-1.60552"
                        z3="1.32737"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.5635"
                        y3="0.84558"
                        z3="0.28163"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.48635"
                        y3="-0.38596"
                        z3="-0.64485"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.65618"
                        y3="-0.24032"
                        z3="0.46181"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.29048"
                        y3="1.99249"
                        z3="0.50878"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.71509"
                        y3="2.01797"
                        z3="0.14803"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.8050"
                        y3="1.15823"
                        z3="0.32155"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.68006"
                        y3="3.24097"
                        z3="1.09695"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-3.6625"
                        y3="-1.30473"
                        z3="0.24769"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-3.92752"
                        y3="1.89807"
                        z3="-0.3142"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-3.98378"
                        y3="-3.66375"
                        z3="-0.28323"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-5.17881"
                        y3="3.97467"
                        z3="-0.30043"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.62992"
                        y3="-2.60875"
                        z3="-0.61782"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.81575"
                        y3="-3.81104"
                        z3="1.48138"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.31885"
                        y3="-3.2583"
                        z3="0.44765"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.55603"
                        y3="-2.0988"
                        z3="1.57948"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.66306"
                        y3="-1.95371"
                        z3="-1.49234"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.11861"
                        y3="-1.28487"
                        z3="2.08912"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.29382"
                        y3="-2.35591"
                        z3="1.75886"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.79195"
                        y3="-4.97443"
                        z3="-0.45696"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.49547"
                        y3="0.7851"
                        z3="0.50623"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.18936"
                        y3="0.77465"
                        z3="-0.67814"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.20365"
                        y3="3.53374"
                        z3="2.02524"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.60942"
                        y3="3.09585"
                        z3="1.31795"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.78572"
                        y3="4.09177"
                        z3="0.3994"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.33169"
                        y3="-4.52007"
                        z3="-0.50256"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.61434"
                        y3="-3.85214"
                        z3="0.6015"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.62552"
                        y3="-3.41748"
                        z3="-1.14453"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-6.14742"
                        y3="3.44768"
                        z3="-0.28523"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.20181"
                        y3="4.87505"
                        z3="0.32787"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.91344"
                        y3="4.22051"
                        z3="-1.3423"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a37" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a28 a43" order="S"/>
                  <bond atomRefs2="a29 a48" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a29 a47" order="S"/>
               </bondArray>
               <formula concise="C 16 H 19 N 5 O 8"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">390.19989999999973</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/C16H19N5O8/c1-7-5-20(16(26)17-13(7)23)10-4-8(22)9(29-10)6-21-12(15(25)28-3)11(18-19-21)14(24)27-2/h5,8-10,17,22H,4,6H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,29,28,16,19,18,22,15,14,17,24,21,23,27,26,20,11,13,12,9,10,2,4,8,6,3,7,5,1/CRV:5.3,7.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,23.1,24.1,25.1,26.1/rA:48OOO1O1OO1OO1NNNN2N2CCCCCC3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10;s12;s1;s2s14;s15;s1s9s16;s10s14;s9;s3s9s11;s10;s19;s4s11s22;s13s21;s22;s5s6s21;s7s8s24;s5;s7;s14;s15;s16;s16;s17;s18;s18;s2;s19;s11;s25;s25;s25;s28;s28;s28;s29;s29;s29;/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-16732.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=000171230-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=3GB</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">000171230</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">16 16 16 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 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="48">15.9949146 15.9949146 15.9949146 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 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="48">0 0 0 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 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="48">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000140 0.000040 0.083663 0.024880</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">-3.252371e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2858.9141137259</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">328</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">772</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">328</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">107</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">107</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.910738"
                                 y3="-1.183254"
                                 z3="-0.583714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.052625"
                                 y3="-4.324795"
                                 z3="-0.57019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.006746"
                                 y3="-1.440024"
                                 z3="-1.117584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.504337"
                                 y3="2.996254"
                                 z3="0.296101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.049629"
                                 y3="-2.537423"
                                 z3="-0.015918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-4.898851"
                                 y3="-1.143963"
                                 z3="0.299839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-4.124597"
                                 y3="3.123173"
                                 z3="0.305833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.592867"
                                 y3="1.485727"
                                 z3="-1.291548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="3.124253"
                                 y3="-0.308216"
                                 z3="-0.280083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-1.381868"
                                 y3="-0.403509"
                                 z3="0.979158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="5.198039"
                                 y3="0.795257"
                                 z3="-0.418302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-0.761936"
                                 y3="0.847847"
                                 z3="1.155943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="-1.635605"
                                 y3="1.787967"
                                 z3="0.745398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.106472"
                                 y3="-2.222191"
                                 z3="0.104076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.094511"
                                 y3="-3.337879"
                                 z3="0.517355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.447921"
                                 y3="-2.600663"
                                 z3="0.600244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.332967"
                                 y3="-1.542978"
                                 z3="-0.522905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.611853"
                                 y3="-1.605515"
                                 z3="1.327372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.563499"
                                 y3="0.84558"
                                 z3="0.281633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.486346"
                                 y3="-0.385961"
                                 z3="-0.644849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.65618"
                                 y3="-0.240315"
                                 z3="0.461807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.290482"
                                 y3="1.992492"
                                 z3="0.508777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.715086"
                                 y3="2.017973"
                                 z3="0.148033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.805003"
                                 y3="1.158226"
                                 z3="0.321549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.680056"
                                 y3="3.240972"
                                 z3="1.096951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.662495"
                                 y3="-1.304728"
                                 z3="0.247694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-3.927516"
                                 y3="1.898066"
                                 z3="-0.3142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-3.983782"
                                 y3="-3.663748"
                                 z3="-0.283229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-5.17881"
                                 y3="3.974665"
                                 z3="-0.300433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.629924"
                                 y3="-2.608745"
                                 z3="-0.617822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.815747"
                                 y3="-3.811038"
                                 z3="1.481375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.318845"
                                 y3="-3.258299"
                                 z3="0.447653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.55603"
                                 y3="-2.098804"
                                 z3="1.579475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.663062"
                                 y3="-1.953708"
                                 z3="-1.492335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.118613"
                                 y3="-1.284875"
                                 z3="2.08912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.293815"
                                 y3="-2.355908"
                                 z3="1.758864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.791947"
                                 y3="-4.974428"
                                 z3="-0.456958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.495468"
                                 y3="0.785101"
                                 z3="0.506226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.189362"
                                 y3="0.774646"
                                 z3="-0.678143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.203653"
                                 y3="3.533744"
                                 z3="2.025241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.609421"
                                 y3="3.095853"
                                 z3="1.317949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.785721"
                                 y3="4.091769"
                                 z3="0.399399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.331691"
                                 y3="-4.520072"
                                 z3="-0.50256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.614341"
                                 y3="-3.852138"
                                 z3="0.601499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.625515"
                                 y3="-3.417475"
                                 z3="-1.144533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.147418"
                                 y3="3.447679"
                                 z3="-0.285228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.201811"
                                 y3="4.87505"
                                 z3="0.327869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.91344"
                                 y3="4.220513"
                                 z3="-1.342296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a37" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a39" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a28 a44" order="S"/>
                           <bond atomRefs2="a28 a45" order="S"/>
                           <bond atomRefs2="a28 a43" order="S"/>
                           <bond atomRefs2="a29 a48" order="S"/>
                           <bond atomRefs2="a29 a46" order="S"/>
                           <bond atomRefs2="a29 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 19 N 5 O 8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">390.19989999999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H19N5O8/c1-7-5-20(16(26)17-13(7)23)10-4-8(22)9(29-10)6-21-12(15(25)28-3)11(18-19-21)14(24)27-2/h5,8-10,17,22H,4,6H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,29,28,16,19,18,22,15,14,17,24,21,23,27,26,20,11,13,12,9,10,2,4,8,6,3,7,5,1/CRV:5.3,7.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,23.1,24.1,25.1,26.1/rA:48OOO1O1OO1OO1NNNN2N2CCCCCC3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10;s12;s1;s2s14;s15;s1s9s16;s10s14;s9;s3s9s11;s10;s19;s4s11s22;s13s21;s22;s5s6s21;s7s8s24;s5;s7;s14;s15;s16;s16;s17;s18;s18;s2;s19;s11;s25;s25;s25;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1176">0.000000 3.144773 0.000000 4.138627 4.925101 0.000000 6.272441 8.611966 4.682592 0.000000 4.223822 4.508925 8.205067 10.192609 0.000000 5.876524 6.804022 10.010874 11.196773 2.336890 0.000000 6.685148 9.112808 10.306809 9.629775 5.770739 4.336814 0.000000 6.157447 8.133517 10.037074 10.332272 4.493835 3.088917 2.334980 0.000000 2.399486 4.528654 2.350782 4.112944 6.569320 8.087335 8.041365 7.987192 0.000000 2.882120 4.868647 6.803314 7.710044 2.885341 3.657720 4.518121 4.363007 4.679732 0.000000 4.724703 6.589572 2.349908 2.334219 8.904645 10.306478 9.636135 9.853991 2.353157 6.832650 0.000000 3.154301 5.747033 6.609158 6.679907 4.250512 4.670577 4.148166 4.590548 4.301293 1.407644 6.164602 0.000000 4.132621 6.806116 7.616525 7.255384 4.613899 4.409480 2.858509 3.603595 5.301117 2.218466 7.002740 1.347468 0.000000 1.483000 2.402246 5.110472 7.510392 3.174074 5.123881 6.820232 6.146561 3.594145 2.507694 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                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H19N5O8</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="-0.940395"
                                 y3="1.077113"
                                 z3="-0.626097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.145964"
                                 y3="4.211077"
                                 z3="-0.466088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.04491"
                                 y3="1.273558"
                                 z3="-1.118634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.440956"
                                 y3="-3.232582"
                                 z3="0.091538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.996055"
                                 y3="2.485176"
                                 z3="-0.024105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="4.875669"
                                 y3="1.117136"
                                 z3="0.213741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.18834"
                                 y3="-3.160815"
                                 z3="0.02755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="4.610464"
                                 y3="-1.442052"
                                 z3="-1.495537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-3.133178"
                                 y3="0.143439"
                                 z3="-0.347733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="1.379997"
                                 y3="0.273597"
                                 z3="0.882795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-5.185156"
                                 y3="-0.995095"
                                 z3="-0.522299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="0.787049"
                                 y3="-0.997129"
                                 z3="1.005797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="1.676328"
                                 y3="-1.899041"
                                 z3="0.546006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.151931"
                                 y3="2.099591"
                                 z3="0.103391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.159098"
                                 y3="3.174357"
                                 z3="0.574849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.496545"
                                 y3="2.406291"
                                 z3="0.633037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.369107"
                                 y3="1.404181"
                                 z3="-0.538675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.588529"
                                 y3="1.442079"
                                 z3="1.291722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.544628"
                                 y3="-1.023223"
                                 z3="0.155978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.499441"
                                 y3="0.209776"
                                 z3="-0.698903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.653186"
                                 y3="0.160825"
                                 z3="0.349477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.246321"
                                 y3="-2.194174"
                                 z3="0.334874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.672951"
                                 y3="-2.232409"
                                 z3="-0.016618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="2.829266"
                                 y3="-1.226376"
                                 z3="0.143551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.605975"
                                 y3="-3.455593"
                                 z3="0.860279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="3.635925"
                                 y3="1.254554"
                                 z3="0.177809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.96146"
                                 y3="-1.912727"
                                 z3="-0.533673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="3.904966"
                                 y3="3.641702"
                                 z3="-0.245537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="5.254755"
                                 y3="-3.961448"
                                 z3="-0.624913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.570667"
                                 y3="2.53419"
                                 z3="-0.604999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.882308"
                                 y3="3.608171"
                                 z3="1.557761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.381842"
                                 y3="3.052133"
                                 z3="0.517207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.586606"
                                 y3="1.857638"
                                 z3="1.588711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.715216"
                                 y3="1.852313"
                                 z3="-1.485692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.129161"
                                 y3="1.071592"
                                 z3="2.042929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.258532"
                                 y3="2.185686"
                                 z3="1.752691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.897403"
                                 y3="4.839375"
                                 z3="-0.317684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.476285"
                                 y3="-0.951119"
                                 z3="0.375601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.178739"
                                 y3="-0.9830"
                                 z3="-0.773917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.11608"
                                 y3="-3.801661"
                                 z3="1.777679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.536778"
                                 y3="-3.298738"
                                 z3="1.080214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.699906"
                                 y3="-4.275285"
                                 z3="0.124833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.23388"
                                 y3="4.49358"
                                 z3="-0.420373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.538619"
                                 y3="3.802041"
                                 z3="0.642503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.544665"
                                 y3="3.448764"
                                 z3="-1.121822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.212547"
                                 y3="-3.415823"
                                 z3="-0.592141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.301064"
                                 y3="-4.889208"
                                 z3="-0.039164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.986116"
                                 y3="-4.164371"
                                 z3="-1.675149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a37" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a39" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a28 a44" order="S"/>
                           <bond atomRefs2="a28 a45" order="S"/>
                           <bond atomRefs2="a28 a43" order="S"/>
                           <bond atomRefs2="a29 a48" order="S"/>
                           <bond atomRefs2="a29 a46" order="S"/>
                           <bond atomRefs2="a29 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 19 N 5 O 8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">390.19989999999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H19N5O8/c1-7-5-20(16(26)17-13(7)23)10-4-8(22)9(29-10)6-21-12(15(25)28-3)11(18-19-21)14(24)27-2/h5,8-10,17,22H,4,6H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,29,28,16,19,18,22,15,14,17,24,21,23,27,26,20,11,13,12,9,10,2,4,8,6,3,7,5,1/CRV:5.3,7.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,23.1,24.1,25.1,26.1/rA:48OOO1O1OO1OO1NNNN2N2CCCCCC3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10;s12;s1;s2s14;s15;s1s9s16;s10s14;s9;s3s9s11;s10;s19;s4s11s22;s13s21;s22;s5s6s21;s7s8s24;s5;s7;s14;s15;s16;s16;s17;s18;s18;s2;s19;s11;s25;s25;s25;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2217758 0.0997424 0.0724736</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= 22578 NPrTT= 117069 LenC2= 17966 LenP2D= 54435.</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= 328 RedAO= T EigKep= 1.31D-03 NBF= 328</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328</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= 310 311 312 312 312 MxSgAt= 48 MxSgA2= 48.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1494.17736520253</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1494.13846942672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.038895775807</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1494.23811138789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.099641961170</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1491.03808413163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">3.200027256262</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1494.42464535992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-3.386561228293</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1492.36983713007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.054808229848</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1494.70412375077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.334286620699</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1494.63057368959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.073550061182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1494.79324861716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.162674927569</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1494.82150483751</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028256220352</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1494.82263543202</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001130594503</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1494.82280644516</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000171013143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1494.82285646062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000050015463</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1494.82286514274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008682116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1494.82289305341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027910675</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1494.82288570108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007352330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1494.82289712301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011421929</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1494.82289892800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001804987</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1494.82289945854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000530541</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1494.82289950390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000045362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1494.82289950513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1494.82289950538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000247</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1494.82289950538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1494.82289951</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">23</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.488344148449e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.215248684773e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.373167523092e+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=      345874 IEndB=      345874 NGot=   402653184 MDV=   402431863</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402431863 LenY=   402323838</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    48.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     49 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652372 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 660000000 NMat= 147 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 0 Test12= 2.36D-14 1.00D-09 XBig12= 5.69D+02 1.12D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 144 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 1 Test12= 2.36D-14 1.00D-09 XBig12= 3.44D+02 4.58D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 2 Test12= 2.36D-14 1.00D-09 XBig12= 1.21D+00 7.12D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 3 Test12= 2.36D-14 1.00D-09 XBig12= 1.20D-03 1.94D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">118 vectors produced by pass 4 Test12= 2.36D-14 1.00D-09 XBig12= 3.86D-07 4.64D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">20 vectors produced by pass 5 Test12= 2.36D-14 1.00D-09 XBig12= 2.93D-11 4.05D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.36D-14 1.00D-09 XBig12= 4.35D-15 6.03D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 6.39D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 717 with 147 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 240.48 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">281.683 2.993 294.856 -6.856 -13.452 144.903</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">478.433 34.408 563.532 -30.566 -56.318 269.229</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">PT10390.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-25T00:01:00.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="107">-18.84276 -18.81824 -18.79896 -18.79396 -18.79375 -18.77270 -18.75269 -18.74031 -14.12598 -14.09262 -14.07331 -14.05883 -14.05224 -10.07066 -10.04862 -10.04762 -10.01670 -10.01096 -10.00233 -9.99688 -9.98864 -9.98566 -9.97869 -9.97599 -9.95787 -9.95534 -9.93756 -9.92449 -9.88726 -1.04742 -1.03796 -1.02058 -0.99672 -0.98184 -0.96545 -0.95866 -0.95004 -0.94294 -0.89722 -0.88112 -0.85177 -0.78963 -0.75468 -0.74915 -0.72876 -0.70262 -0.68419 -0.67052 -0.64523 -0.62248 -0.61438 -0.61325 -0.60757 -0.57535 -0.55991 -0.55124 -0.53212 -0.51906 -0.51169 -0.50258 -0.49038 -0.48280 -0.47877 -0.46991 -0.46789 -0.45350 -0.44602 -0.44080 -0.43479 -0.43013 -0.42718 -0.41885 -0.41390 -0.40651 -0.40046 -0.39987 -0.39376 -0.38422 -0.38268 -0.37833 -0.37303 -0.36432 -0.36116 -0.36037 -0.35840 -0.34831 -0.34106 -0.33786 -0.33037 -0.32084 -0.31671 -0.30964 -0.30741 -0.30354 -0.29486 -0.29002 -0.27288 -0.26725 -0.26034 -0.25654 -0.25493 -0.24925 -0.24335 -0.23942 -0.23695 -0.20992 -0.20348</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="221">-0.12277 -0.08354 -0.07071 -0.04719 -0.03695 0.00638 0.01013 0.01855 0.02357 0.03821 0.04236 0.05127 0.05614 0.06487 0.06855 0.07230 0.07655 0.07863 0.09097 0.09250 0.09406 0.10468 0.11006 0.11366 0.12010 0.12448 0.13353 0.14018 0.14105 0.14623 0.15039 0.15537 0.16143 0.16680 0.16981 0.17049 0.17055 0.17411 0.17760 0.18160 0.18661 0.18749 0.19341 0.19860 0.20253 0.21467 0.21795 0.22070 0.22402 0.23069 0.23089 0.23899 0.24415 0.24897 0.25464 0.25944 0.26193 0.26671 0.27123 0.27289 0.27364 0.28256 0.28978 0.29851 0.30251 0.30634 0.31006 0.31373 0.31800 0.32164 0.32580 0.32921 0.34080 0.34965 0.35670 0.36028 0.36226 0.36580 0.37283 0.37416 0.37781 0.38083 0.39417 0.40422 0.40567 0.41591 0.42032 0.42920 0.44845 0.44984 0.45478 0.45635 0.46424 0.46790 0.47251 0.47569 0.48280 0.49237 0.49875 0.51413 0.52167 0.53299 0.53510 0.54004 0.55500 0.56454 0.56766 0.58856 0.59867 0.61353 0.63113 0.63602 0.64499 0.64880 0.65394 0.66681 0.68056 0.68363 0.70619 0.71166 0.72344 0.73850 0.74668 0.76515 0.76890 0.77657 0.78354 0.78927 0.79278 0.80340 0.81016 0.81533 0.82133 0.82969 0.83937 0.84238 0.84742 0.85849 0.86309 0.86606 0.86751 0.88680 0.90012 0.90904 0.92030 0.94113 0.94400 0.95611 0.96013 0.98302 0.99231 1.00347 1.01182 1.02706 1.03748 1.04144 1.04618 1.04904 1.05834 1.06834 1.07943 1.08474 1.09091 1.10476 1.10722 1.11891 1.13954 1.14767 1.17220 1.18815 1.19100 1.22140 1.22839 1.24478 1.25303 1.26730 1.28777 1.33509 1.35935 1.39301 1.44875 1.48987 1.52442 1.54272 1.63691 1.65882 1.68060 1.70207 1.71183 1.71908 1.74081 1.83079 22.24783 22.31211 22.39444 22.42890 22.47805 22.49344 22.49485 22.50942 22.53523 22.55094 22.55905 22.60340 22.62161 22.63131 22.67728 22.73844 31.35036 31.45341 31.45800 31.48485 31.51887 41.46821 41.49017 41.49347 41.51920 41.54039 41.54387 41.55819 41.56428</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="48">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="48">O O O 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 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="48">-0.286283 -0.438594 -0.280917 -0.246000 -0.299226 -0.188922 -0.239896 -0.220631 -0.181981 -0.146571 -0.398238 -0.062423 -0.069204 -0.041265 -0.131727 -0.562462 0.034134 -0.439601 -0.243651 0.203829 0.178579 0.234626 0.086887 -0.044676 -0.768491 0.225698 0.220179 -0.493004 -0.496600 0.314910 0.220626 0.292737 0.239776 0.283790 0.254806 0.250754 0.348643 0.330716 0.356924 0.237972 0.240352 0.243647 0.241874 0.246593 0.259803 0.247006 0.240167 0.245335</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="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.286283 -0.089951 -0.280917 -0.246000 -0.299226 -0.188922 -0.239896 -0.220631 -0.181981 -0.146571 -0.041314 -0.062423 -0.069204 0.273646 0.088899 -0.029950 0.317924 0.065959 0.087065 0.203829 0.178579 0.234626 0.086887 -0.044676 -0.046520 0.225698 0.220179 0.255266 0.235908</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.44453591e+00 2.74935096e+00 1.43389853e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.81683391e+02 2.99332939e+00 2.94856481e+02 -6.85579744e+00 -1.34517100e+01 1.44902994e+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">-7.2628 -3.3820 -2.0262 -0.0010 -0.0007 -0.0003 9.7479 20.8505 23.2971</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="138">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="138">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="138">9.1979 20.7946 23.2768 28.8514 39.6763 51.9569 56.5719 63.7432 96.5813 97.4207 100.5630 106.9088 110.5659 116.2453 124.6041 127.8587 149.2335 159.0909 176.3084 176.6943 202.8288 235.5633 238.9643 252.3975 277.7105 279.7317 285.9567 300.1573 306.9632 313.3001 338.4079 355.8584 367.8521 378.9888 386.7166 423.7670 445.8583 467.2490 477.1419 514.7815 542.0760 550.9161 597.2226 625.9710 635.8265 656.2665 702.0592 707.4364 716.0725 719.0373 731.6872 736.5413 750.1275 762.3676 767.0692 777.6878 784.7674 816.3283 850.3371 873.2037 890.0305 908.0342 916.9371 927.9643 941.0993 956.4304 996.7839 1013.6392 1019.0532 1037.2431 1042.5222 1054.9645 1065.1142 1066.2110 1092.2290 1110.5372 1113.3685 1114.3277 1131.7532 1142.9274 1149.8804 1154.9798 1159.8144 1178.6227 1183.7803 1208.7309 1231.7296 1247.6064 1259.9029 1276.9144 1284.2168 1293.4986 1314.5615 1320.1092 1330.9876 1340.1022 1351.2814 1366.9623 1377.4868 1381.1156 1406.4437 1412.5578 1416.8305 1420.0054 1429.1068 1446.7243 1452.3364 1453.2699 1455.3683 1461.1390 1461.8425 1463.3739 1471.8508 1526.9165 1613.4208 1627.4251 1629.8839 1650.9653 1657.9991 2977.4067 2987.3902 3007.3599 3011.0181 3022.2826 3037.0135 3052.4225 3065.8824 3083.4248 3098.7918 3102.0100 3109.3674 3110.2264 3117.4542 3157.3274 3157.3889 3160.3220 3526.2785 3566.0521</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="138">7.2777 5.6634 5.9846 5.8017 6.4468 5.9092 5.7638 6.7718 1.8359 3.1339 3.9245 1.2861 2.9382 2.1777 2.4053 1.3648 5.5150 5.0273 4.8851 7.4296 4.7727 5.5515 5.4123 4.5104 5.0515 3.7877 4.3896 2.2136 2.1138 5.3906 5.2191 4.5418 4.1696 8.5675 4.5241 3.4977 3.4689 5.9320 7.5837 3.5746 4.0536 6.2146 6.0389 9.0430 4.3288 11.2020 2.2826 6.9388 4.6527 7.3742 6.1716 6.2999 6.2957 5.7363 9.0772 2.3226 7.7040 3.8448 3.0363 3.0496 6.7998 8.9883 5.3241 2.8913 1.3216 2.4016 2.5782 8.4617 1.7910 4.8807 2.6411 1.4605 4.0288 2.7641 3.4668 3.0119 1.2662 1.2636 5.2509 2.3473 1.4513 2.4104 1.6043 6.6491 1.3013 9.5211 4.0848 1.3360 1.8087 1.5008 1.4020 1.3647 1.6199 5.2075 1.3353 1.8432 1.3556 1.7277 1.6345 1.7858 1.2582 1.8655 2.8469 1.1893 1.3537 1.4951 1.0515 1.0502 1.0448 1.0529 1.0942 1.0533 1.0806 9.2262 5.5464 10.8308 10.6988 10.9256 5.8953 1.0848 1.0365 1.0296 1.0292 1.0650 1.0589 1.0862 1.0973 1.0878 1.1019 1.1007 1.1041 1.1047 1.1050 1.1049 1.1056 1.0957 1.0770 1.0662</array>
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</module>
