<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000233606</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-6.32671"
                        y3="-0.86795"
                        z3="0.27648"/>
                  <atom elementType="O"
                        id="a2"
                        x3="7.48784"
                        y3="0.56809"
                        z3="-0.37442"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.07045"
                        y3="-0.73027"
                        z3="-0.06786"/>
                  <atom elementType="O"
                        id="a4"
                        x3="6.99907"
                        y3="-1.62847"
                        z3="-0.59521"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-7.58884"
                        y3="0.93852"
                        z3="0.87863"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.2244"
                        y3="1.28054"
                        z3="0.13611"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.13755"
                        y3="1.2272"
                        z3="0.26875"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.55532"
                        y3="0.79012"
                        z3="-0.01125"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.46237"
                        y3="0.6735"
                        z3="0.27333"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.21671"
                        y3="-0.02165"
                        z3="-0.28369"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.59452"
                        y3="1.7478"
                        z3="0.06061"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.85131"
                        y3="-0.56962"
                        z3="-0.21861"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.91566"
                        y3="1.33445"
                        z3="-0.07603"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.17757"
                        y3="-0.96713"
                        z3="-0.3534"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.07159"
                        y3="-0.25256"
                        z3="0.30555"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.71304"
                        y3="-0.70258"
                        z3="0.1060"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.52766"
                        y3="1.57819"
                        z3="0.45618"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.04697"
                        y3="0.4734"
                        z3="0.09651"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.02261"
                        y3="-1.16989"
                        z3="0.12307"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.84395"
                        y3="1.11531"
                        z3="0.4722"/>
                  <atom elementType="C"
                        id="a21"
                        x3="6.60687"
                        y3="-0.4939"
                        z3="-0.43197"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-8.60348"
                        y3="-1.26674"
                        z3="0.4653"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-7.52492"
                        y3="-0.22329"
                        z3="0.57991"/>
                  <atom elementType="C"
                        id="a24"
                        x3="8.9166"
                        y3="0.27115"
                        z3="-0.47569"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-9.81084"
                        y3="-0.70729"
                        z3="-0.2737"/>
                  <atom elementType="C"
                        id="a26"
                        x3="9.42803"
                        y3="-0.25098"
                        z3="0.85079"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.3759"
                        y3="2.80022"
                        z3="0.22077"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.04809"
                        y3="-1.31442"
                        z3="-0.27438"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.13736"
                        y3="2.2885"
                        z3="0.27994"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.73048"
                        y3="2.06361"
                        z3="-0.02262"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.42235"
                        y3="-2.02282"
                        z3="-0.51522"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.0852"
                        y3="2.23743"
                        z3="0.40154"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.8853"
                        y3="-1.40864"
                        z3="-0.03697"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.34246"
                        y3="2.64297"
                        z3="0.58672"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.2443"
                        y3="-2.22933"
                        z3="-0.00413"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.67403"
                        y3="1.8134"
                        z3="0.61686"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-8.21458"
                        y3="-2.17808"
                        z3="-0.04311"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-8.88434"
                        y3="-1.59313"
                        z3="1.49192"/>
                  <atom elementType="H"
                        id="a39"
                        x3="9.31646"
                        y3="1.26731"
                        z3="-0.73778"/>
                  <atom elementType="H"
                        id="a40"
                        x3="9.06923"
                        y3="-0.44642"
                        z3="-1.30191"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-9.57801"
                        y3="-0.47785"
                        z3="-1.32179"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-10.64089"
                        y3="-1.42491"
                        z3="-0.27119"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-10.17477"
                        y3="0.22158"
                        z3="0.19004"/>
                  <atom elementType="H"
                        id="a44"
                        x3="9.14058"
                        y3="0.40573"
                        z3="1.68149"/>
                  <atom elementType="H"
                        id="a45"
                        x3="9.01458"
                        y3="-1.2480"
                        z3="1.06845"/>
                  <atom elementType="H"
                        id="a46"
                        x3="10.52031"
                        y3="-0.34009"
                        z3="0.8538"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
               </bondArray>
               <formula concise="C19H20N2O5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">336.21369999999973</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/C19H20N2O5/c1-3-17(22)26-16-11-9-15(10-12-16)21-19(24)20-14-7-5-13(6-8-14)18(23)25-4-2/h5-12,20-21H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,26,22,24,13,14,11,12,16,17,19,20,10,8,9,15,23,21,18,6,7,5,4,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1,24.1/rA:46OOO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;;s8;s8;s10s11;s10s12;s1;s9;s9;s3s6s7;s15s16;s15s17;s2s4s10;;s1s5s22;s2;s22;s24;s11;s12;s6;s13;s14;s7;s16;s17;s19;s20;s22;s22;s24;s24;s25;s25;s25;s26;s26;s26;/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-30592.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=000233606.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000233606</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="47">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 14 15 15 16 16 17 17 19 20 22 22 22 22 24 24 24 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">15 23 21 24 18 21 23 8 18 29 9 18 32 11 12 16 17 13 14 21 13 27 14 28 30 31 19 20 19 33 20 34 35 36 23 25 37 38 26 39 40 41 42 43 44 45 46</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="47">1.3982 1.394 1.381 1.4628 1.2151 1.2115 1.2013 1.426 1.4281 1.0219 1.4359 1.4146 1.0203 1.415 1.4069 1.4087 1.4095 1.4045 1.4066 1.4757 1.391 1.0868 1.3911 1.0968 1.0947 1.0957 1.4054 1.3967 1.3905 1.0973 1.3954 1.0886 1.0898 1.0942 1.5051 1.5221 1.1137 1.1133 1.5145 1.105 1.1049 1.0979 1.0973 1.1001 1.0972 1.1011 1.0959</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="77">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">15 21 8 8 18 9 9 18 6 6 11 7 7 16 13 13 14 8 8 13 8 8 14 10 10 11 10 10 12 1 1 19 9 9 19 9 9 20 3 3 6 15 15 16 15 15 17 2 2 4 23 23 23 25 25 37 1 1 5 2 2 2 26 26 39 22 22 22 41 41 42 24 24 24 44 44 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">1 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">23 24 18 29 29 18 32 32 11 12 12 16 17 17 14 21 21 13 27 27 14 28 28 11 30 30 12 31 31 19 20 20 19 33 33 20 34 34 6 7 7 16 35 35 17 36 36 4 10 10 25 37 38 37 38 38 5 22 22 26 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="77">124.2994 117.6502 124.9079 115.6744 119.4176 124.5769 115.3885 120.0346 116.5784 122.9521 120.4696 122.7171 116.7588 120.5241 119.8649 121.72 118.4152 119.4332 121.0084 119.5584 119.4069 120.6444 119.9487 120.3315 119.3911 120.2774 120.4939 119.3335 120.1725 112.3364 125.4407 122.2152 119.6305 120.6494 119.72 120.1003 120.9822 118.9175 123.2102 124.0932 112.6966 119.0234 119.8567 121.1198 118.5065 121.1288 120.3642 121.2827 110.5277 128.1869 110.5228 110.6008 108.29 110.8626 110.8158 105.615 123.1679 106.1864 130.6407 109.8267 100.77 108.574 113.3505 112.6059 110.9856 111.8445 111.0114 111.5968 107.4151 107.2244 107.5169 111.6098 111.0085 111.5307 107.0929 107.9198 107.4629</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="101">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="101">23 23 15 15 24 24 21 21 21 18 18 29 29 8 8 29 29 18 18 32 32 9 9 32 32 6 6 12 12 6 6 11 11 7 7 17 17 7 7 16 16 14 14 21 21 13 13 21 21 13 13 14 14 8 8 27 27 8 8 28 28 1 1 20 20 1 1 19 19 9 9 33 33 9 9 34 34 25 25 37 37 38 38 23 23 23 37 37 37 38 38 38 2 2 2 39 39 39 40 40 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="101">1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="101">15 15 23 23 21 21 24 24 24 8 8 8 8 18 18 18 18 9 9 9 9 18 18 18 18 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 13 13 13 13 14 14 14 14 21 21 21 21 13 13 13 13 14 14 14 14 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="101">19 20 5 22 4 10 26 39 40 11 12 11 12 3 7 3 7 16 17 16 17 3 6 3 6 13 27 13 27 14 28 14 28 19 33 19 33 20 34 20 34 11 30 11 30 12 31 12 31 2 4 2 4 10 30 10 30 10 31 10 31 16 35 16 35 17 36 17 36 15 35 15 35 15 36 15 36 1 5 1 5 1 5 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="101">172.4413 -8.5566 1.1216 -178.1459 -1.8679 178.678 -78.1864 161.9809 45.3331 -179.8522 0.1586 0.1146 -179.8745 0.1059 -179.8972 -179.8598 0.1371 0.1416 -179.8834 -179.8638 0.1111 0.0514 -179.9454 -179.9429 0.0602 -179.9715 0.0279 0.018 -179.9826 179.9683 -0.0357 -0.0205 179.9755 179.9085 -0.0555 -0.0656 179.9704 179.9947 -0.0089 -0.0297 179.9667 -0.0259 179.9727 -179.9675 0.0311 0.0234 -179.9725 179.9669 -0.0289 -1.7114 178.8822 178.3462 -1.0603 0.0053 -179.9932 -179.994 0.0074 -0.0002 179.9956 -179.9963 -0.0005 178.9678 -0.9134 -0.0713 -179.9524 -178.9319 1.3285 -0.023 -179.7626 0.1139 179.9935 -179.9217 -0.0421 0.0728 179.8144 -179.9237 -0.1821 -136.1253 44.6827 -12.9673 167.8407 102.3164 -76.8756 65.925 -174.1159 -54.1941 -57.0809 62.8782 -177.2 -174.0214 -54.0622 65.8595 -50.6376 68.7543 -171.4385 61.2024 -179.4056 -59.5985 -171.7625 -52.3706 67.4366</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="101">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">235</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">276</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">46</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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= 19306 NPrTT= 99396 LenC2= 12763 LenP2D= 39487.</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= 300 RedAO= T EigKep= 4.79D-04 NBF= 300</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300</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 22 out of a maximum of 235</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="132">0.00059 0.00136 0.00246 0.00466 0.00738 0.01049 0.01167 0.01286 0.01333 0.01351 0.01373 0.01436 0.01719 0.01765 0.01800 0.01861 0.01923 0.01972 0.01995 0.02040 0.02046 0.02055 0.02069 0.02089 0.02094 0.02110 0.02118 0.02130 0.02132 0.02134 0.02148 0.02429 0.03967 0.04697 0.05058 0.05385 0.05563 0.05590 0.05657 0.05686 0.05794 0.05984 0.07236 0.09761 0.11709 0.13190 0.13812 0.15158 0.15863 0.15982 0.16000 0.16000 0.16000 0.16001 0.16003 0.16008 0.16013 0.16016 0.16022 0.16073 0.16089 0.16227 0.16239 0.20702 0.21823 0.21988 0.22071 0.22879 0.22933 0.23070 0.23122 0.23485 0.24059 0.24472 0.24686 0.24990 0.25004 0.25005 0.25110 0.25200 0.25786 0.26275 0.30300 0.30870 0.31931 0.32247 0.32378 0.33132 0.33155 0.33179 0.33417 0.33528 0.33734 0.33949 0.34006 0.34045 0.34128 0.34162 0.34208 0.34284 0.34634 0.34832 0.34961 0.35144 0.35213 0.35623 0.36593 0.39407 0.39840 0.40599 0.40872 0.41263 0.41637 0.41861 0.42430 0.43993 0.44040 0.44286 0.44447 0.44810 0.45155 0.45668 0.46146 0.46954 0.47108 0.48511 0.49353 0.50934 0.60754 0.82495 0.98733 1.00305</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.96700773D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00183432 0.00000259 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000099 0.00000002 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="225">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="225">2.70233 2.66747 2.65214 2.82129 2.38793 2.37727 2.35928 2.67888 2.66698 1.93237 2.69141 2.65343 1.93182 2.69314 2.68939 2.68612 2.68249 2.68282 2.68123 2.80814 2.65157 2.07512 2.65624 2.06074 2.06560 2.06929 2.66785 2.67387 2.65818 2.06070 2.66265 2.07502 2.06747 2.05930 2.87309 2.90714 2.09273 2.09112 2.89430 2.08275 2.08666 2.08477 2.08634 2.08518 2.08590 2.08402 2.09018 2.18549 2.02734 2.23147 1.99723 2.05448 2.22735 1.99634 2.05950 2.04041 2.15752 2.08526 2.15678 2.04579 2.08062 2.07684 2.13560 2.07075 2.10572 2.09071 2.08676 2.08192 2.08475 2.11651 2.09678 2.08181 2.10459 2.11986 2.06569 2.09764 1.98139 2.19769 2.10411 2.08356 2.08800 2.11163 2.12207 2.09297 2.06815 2.16290 2.16750 1.95278 2.10844 2.07356 2.10118 2.06758 2.10768 2.10793 2.14254 1.95383 2.18679 1.96792 1.87829 1.88379 1.94093 1.94563 1.84126 2.17598 1.89647 2.21072 1.93456 1.80899 1.89456 1.95578 1.94071 1.92426 1.93858 1.92279 1.93927 1.89420 1.87468 1.89272 1.93638 1.93293 1.91480 1.90142 1.88910 1.88803 3.13506 -0.00945 -0.00964 3.12835 -0.01917 3.12984 -1.50474 2.67717 0.63152 3.13846 -0.00327 0.00040 -3.14133 -0.00301 3.13871 3.13495 -0.00652 0.00082 -3.14067 -3.14107 0.00063 -0.00572 3.13575 3.13619 -0.00553 -3.14044 0.00096 0.00128 -3.14050 3.14045 -0.00028 -0.00128 3.14117 -3.13986 0.00145 0.00162 -3.14025 3.14041 -0.00159 -0.00108 3.14010 -0.00184 3.14115 3.13790 -0.00229 0.00185 -3.14123 -3.13795 0.00215 -0.01196 3.13728 3.12779 -0.00616 0.00029 3.14047 -3.14110 -0.00093 -0.00029 -3.14036 3.14043 0.00036 3.13783 -0.00279 -0.00101 3.14154 -3.13694 0.00564 0.00155 -3.13906 -0.00060 3.14001 3.14127 -0.00130 -0.00050 3.14011 3.14149 -0.00108 3.09034 -0.05495 -1.04594 2.09196 0.93356 -2.21173 1.02345 3.12285 -1.06233 -1.08812 1.01128 3.10929 -3.13763 -1.03822 1.05979 -0.97220 1.14162 -3.05863 1.03940 -3.12997 -1.04703 -3.08136 -0.96755 1.11539</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">0.000061 0.000007 0.008065 0.001834</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">-6.542280e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="47">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 14 15 15 16 16 17 17 19 20 22 22 22 22 24 24 24 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">15 23 21 24 18 21 23 8 18 29 9 18 32 11 12 16 17 13 14 21 13 27 14 28 30 31 19 20 19 33 20 34 35 36 23 25 37 38 26 39 40 41 42 43 44 45 46</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="47">1.43 1.4116 1.4035 1.493 1.2636 1.258 1.2485 1.4176 1.4113 1.0226 1.4242 1.4041 1.0223 1.4251 1.4232 1.4214 1.4195 1.4197 1.4188 1.486 1.4031 1.0981 1.4056 1.0905 1.0931 1.095 1.4118 1.415 1.4066 1.0905 1.409 1.0981 1.0941 1.0897 1.5204 1.5384 1.1074 1.1066 1.5316 1.1021 1.1042 1.1032 1.104 1.1034 1.1038 1.1028 1.1061</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="77">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">15 21 8 8 18 9 9 18 6 6 11 7 7 16 13 13 14 8 8 13 8 8 14 10 10 11 10 10 12 1 1 19 9 9 19 9 9 20 3 3 6 15 15 16 15 15 17 2 2 4 23 23 23 25 25 37 1 1 5 2 2 2 26 26 39 22 22 22 41 41 42 24 24 24 44 44 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">1 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">23 24 18 29 29 18 32 32 11 12 12 16 17 17 14 21 21 13 27 27 14 28 28 11 30 30 12 31 31 19 20 20 19 33 33 20 34 34 6 7 7 16 35 35 17 36 36 4 10 10 25 37 38 37 38 38 5 22 22 26 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="77">125.2194 116.1582 127.8537 114.4329 117.7131 127.6175 114.3818 118.0007 116.9071 123.6165 119.4764 123.5741 117.2153 119.2105 118.9943 122.3606 118.645 120.6486 119.7888 119.5626 119.2851 119.4476 121.2673 120.1365 119.2791 120.5844 121.459 118.3551 120.1858 113.5251 125.9184 120.5563 119.3792 119.6335 120.9873 121.5856 119.9184 118.4961 123.925 124.1888 111.8861 120.8049 118.8064 120.3887 118.4634 120.7611 120.7755 122.7584 111.9462 125.2939 112.7536 107.6182 107.933 111.2074 111.4762 105.4966 124.6747 108.6599 126.665 110.8419 103.6476 108.5506 112.0579 111.1943 110.2522 111.0723 110.1677 111.1118 108.5295 107.4112 108.4451 110.9464 110.7484 109.7099 108.9431 108.2374 108.176</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="100">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="100">23 23 15 15 24 24 21 21 21 18 18 29 29 8 8 29 29 18 18 32 32 9 9 32 32 6 6 12 12 6 6 11 11 7 7 17 17 7 7 16 16 14 14 21 21 13 13 21 21 13 13 14 14 8 8 27 27 8 8 28 28 1 1 20 20 1 1 19 19 9 9 33 33 9 9 34 34 25 25 37 37 38 38 23 23 23 37 37 37 38 38 38 2 2 2 39 39 39 40 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="100">1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="100">15 15 23 23 21 21 24 24 24 8 8 8 8 18 18 18 18 9 9 9 9 18 18 18 18 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 13 13 13 13 14 14 14 14 21 21 21 21 13 13 13 13 14 14 14 14 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="100">19 20 5 22 4 10 26 39 40 11 12 11 12 3 7 3 7 16 17 16 17 3 6 3 6 13 27 13 27 14 28 14 28 19 33 19 33 20 34 20 34 11 30 11 30 12 31 12 31 2 4 2 4 10 30 10 30 10 31 10 31 16 35 16 35 17 36 17 36 15 35 15 35 15 36 15 36 1 5 1 5 1 5 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="100">179.6258 -0.5414 -0.5522 179.2412 -1.0984 179.3269 -86.215 153.3906 36.1832 179.8208 -0.1871 0.0231 -179.9849 -0.1723 179.8346 179.6197 -0.3735 0.0471 -179.9469 -179.9702 0.0358 -0.3277 179.6655 179.6902 -0.3167 -179.934 0.0547 0.0736 -179.9377 179.9347 -0.0162 -0.0734 179.9756 -179.9009 0.0832 0.093 -179.9229 179.9323 -0.0911 -0.062 179.9146 -0.1055 179.9749 179.7882 -0.1314 0.1062 -179.9793 -179.7915 0.123 -0.6851 179.7532 179.209 -0.3528 0.0169 179.9354 -179.9719 -0.0533 -0.0165 -179.9295 179.9336 0.0205 179.7847 -0.16 -0.0581 179.9972 -179.7332 0.3231 0.0888 -179.8549 -0.0344 179.9094 179.9817 -0.0745 -0.0288 179.9149 179.9944 -0.062 177.0634 -3.1484 -59.9277 119.8605 53.4892 -126.7227 58.6391 178.9261 -60.8668 -62.3449 57.9421 178.1492 -179.7728 -59.4857 60.7213 -55.7029 65.4097 -175.2466 59.5535 -179.3338 -59.9902 -176.5491 -55.4364</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="100">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-6.326714"
                                 y3="-0.86795"
                                 z3="0.276479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="7.487836"
                                 y3="0.568091"
                                 z3="-0.374415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.070446"
                                 y3="-0.730269"
                                 z3="-0.067863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="6.999072"
                                 y3="-1.628465"
                                 z3="-0.595212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-7.58884"
                                 y3="0.93852"
                                 z3="0.878631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.224399"
                                 y3="1.280539"
                                 z3="0.136111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.13755"
                                 y3="1.227197"
                                 z3="0.268745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.555324"
                                 y3="0.790115"
                                 z3="-0.011246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.462368"
                                 y3="0.6735"
                                 z3="0.273333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.216712"
                                 y3="-0.021651"
                                 z3="-0.283694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.594522"
                                 y3="1.747799"
                                 z3="0.060607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.851305"
                                 y3="-0.569624"
                                 z3="-0.218613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.915662"
                                 y3="1.334445"
                                 z3="-0.076034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.177569"
                                 y3="-0.967128"
                                 z3="-0.353401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.071589"
                                 y3="-0.252557"
                                 z3="0.305545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.713044"
                                 y3="-0.702578"
                                 z3="0.106002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.527656"
                                 y3="1.57819"
                                 z3="0.456177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.046967"
                                 y3="0.473402"
                                 z3="0.096506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.022605"
                                 y3="-1.169885"
                                 z3="0.123074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.843951"
                                 y3="1.115309"
                                 z3="0.472203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.60687"
                                 y3="-0.493903"
                                 z3="-0.431972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-8.603479"
                                 y3="-1.266744"
                                 z3="0.465299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-7.524923"
                                 y3="-0.223288"
                                 z3="0.57991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="8.916598"
                                 y3="0.271146"
                                 z3="-0.475687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-9.810839"
                                 y3="-0.70729"
                                 z3="-0.273702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="9.428027"
                                 y3="-0.250984"
                                 z3="0.850792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.375901"
                                 y3="2.800216"
                                 z3="0.220769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.048088"
                                 y3="-1.31442"
                                 z3="-0.274381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.137362"
                                 y3="2.2885"
                                 z3="0.279944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.730475"
                                 y3="2.063612"
                                 z3="-0.022621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.422347"
                                 y3="-2.02282"
                                 z3="-0.515222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.085195"
                                 y3="2.237431"
                                 z3="0.40154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.8853"
                                 y3="-1.408639"
                                 z3="-0.036974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.342462"
                                 y3="2.642971"
                                 z3="0.586722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.244303"
                                 y3="-2.22933"
                                 z3="-0.004129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.67403"
                                 y3="1.813395"
                                 z3="0.616856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-8.214579"
                                 y3="-2.178081"
                                 z3="-0.043106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-8.884339"
                                 y3="-1.593127"
                                 z3="1.491918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="9.316458"
                                 y3="1.267314"
                                 z3="-0.737777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="9.069233"
                                 y3="-0.446417"
                                 z3="-1.301905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-9.578014"
                                 y3="-0.477849"
                                 z3="-1.321794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-10.640892"
                                 y3="-1.424912"
                                 z3="-0.271187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-10.174768"
                                 y3="0.221582"
                                 z3="0.190039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="9.140584"
                                 y3="0.405725"
                                 z3="1.681489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="9.01458"
                                 y3="-1.247995"
                                 z3="1.068446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="10.520305"
                                 y3="-0.340089"
                                 z3="0.853797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                        </bondArray>
                        <formula concise="C19H20N2O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">336.21369999999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H20N2O5/c1-3-17(22)26-16-11-9-15(10-12-16)21-19(24)20-14-7-5-13(6-8-14)18(23)25-4-2/h5-12,20-21H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,26,22,24,13,14,11,12,16,17,19,20,10,8,9,15,23,21,18,6,7,5,4,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1,24.1/rA:46OOO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;;s8;s8;s10s11;s10s12;s1;s9;s9;s3s6s7;s15s16;s15s17;s2s4s10;;s1s5s22;s2;s22;s24;s11;s12;s6;s13;s14;s7;s16;s17;s19;s20;s22;s22;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1081">0.000000 13.904232 0.000000 6.407900 7.536404 0.000000 13.375904 2.261084 7.006476 0.000000 2.284487 15.133192 7.895908 14.885187 0.000000 7.852071 6.324465 2.327351 6.507226 8.851073 0.000000 5.596170 8.674408 2.324701 8.666363 6.486481 2.366271 0.000000 9.040053 4.950844 2.913656 5.092881 10.184202 1.426040 3.729176 0.000000 4.160438 9.971823 2.915841 9.776107 5.168882 3.738927 1.435877 5.027108 0.000000 11.587955 2.348197 5.199305 2.419856 12.893994 4.220249 6.499343 2.795743 7.730575 0.000000 10.262537 4.091314 4.310039 4.839444 11.242405 2.416923 4.765171 1.415010 6.155103 2.425077 0.000000 9.196203 4.776619 2.789572 4.297318 10.605426 2.489127 4.401937 1.406946 5.479278 2.428922 2.449650 0.000000 11.461493 2.700446 5.266804 3.659095 12.547140 3.697747 6.063971 2.423157 7.415810 1.404546 1.391022 2.812006 0.000000 10.523619 3.649001 4.123845 2.908044 11.983229 3.743373 5.783824 2.415916 6.868276 1.406629 2.807521 1.391098 2.432890 0.000000 1.398175 12.604561 5.177660 12.182173 2.843175 6.482172 4.203295 7.704370 2.768872 10.307747 8.897353 7.946542 10.119751 9.300094 0.000000 3.621467 10.290935 2.789052 9.781317 5.202263 4.408755 2.496537 5.477005 1.408698 7.968473 6.766964 5.575395 7.898086 6.910976 2.409371 0.000000 3.721642 11.092847 4.306964 11.054413 4.132900 4.772113 2.423001 6.151601 1.409516 8.920251 7.135171 6.764584 8.463585 8.155032 2.399594 2.447063 0.000000 6.515783 7.456357 1.215069 7.295758 7.689838 1.428070 1.414551 2.530568 2.523503 5.207292 3.769685 3.008574 4.947257 4.397660 5.174005 3.000113 3.758703 0.000000 2.328866 11.651537 4.121018 11.054573 4.211208 5.791010 3.753767 6.865041 2.419708 9.319275 8.157046 6.908524 9.284607 8.216507 1.405402 1.390546 2.812090 4.388908 0.000000 2.483991 12.372921 5.277227 12.203478 2.780441 6.079896 3.713667 7.422179 2.430367 10.152881 8.472147 7.907793 9.777455 9.295482 1.396657 2.824815 1.395403 4.947148 2.453286 0.000000 12.958372 1.381030 6.550823 1.211487 14.327864 5.695819 7.964247 4.270918 9.171225 1.475652 3.787097 3.762383 2.515896 2.476211 11.704212 9.337760 10.382244 6.651864 10.665400 11.598638 0.000000 2.319127 16.217341 8.706839 15.642734 2.462423 10.157962 7.873911 11.356789 6.443186 13.896364 12.571494 11.496338 13.777750 12.810747 3.678090 5.928288 5.818738 8.831440 4.594661 4.450649 15.256379 0.000000 1.394046 15.063862 7.639782 14.639053 1.201298 8.888706 6.557382 10.148292 5.150503 12.772460 11.304730 10.412670 12.554878 11.763192 2.468801 4.858857 4.386203 7.619224 3.656635 2.998509 14.170558 1.505065 0.000000 15.304308 1.462803 8.911990 2.701798 16.574349 7.782230 10.126900 6.399284 11.410687 3.716416 5.549109 6.128683 4.159064 4.899660 14.019770 11.684822 12.547358 8.890369 13.032960 13.818966 2.433527 17.612599 16.482790 0.000000 3.530954 17.345919 9.883455 16.838202 2.995637 11.220334 8.902945 12.459257 7.497056 15.043187 13.632422 12.663012 14.868678 13.991048 4.796123 7.107946 6.725662 9.935161 5.820230 5.343053 16.419858 1.522113 2.487634 18.754067 0.000000 15.777273 2.436464 9.414774 3.144551 17.058413 8.375909 10.684344 7.004359 11.940252 4.367474 6.216857 6.670714 4.871758 5.434174 14.509864 12.172274 13.090123 9.439172 13.501609 14.342226 3.108604 18.064207 16.955137 1.514505 19.277102 0.000000 10.373007 4.716422 4.844963 5.779828 11.141106 2.635440 4.779951 2.183503 6.213781 3.406758 1.086751 3.438616 2.146495 3.894255 8.982577 7.025524 7.014832 4.063411 8.396972 8.394528 4.660091 12.653280 11.318062 6.130299 13.654201 6.806980 0.000000 8.404766 5.757144 2.072426 4.971298 9.963712 2.753322 4.111337 2.180733 4.959438 3.422209 3.446862 1.096808 3.908812 2.159061 7.221750 4.815332 6.323751 2.708939 6.085407 7.345827 4.634714 10.677325 9.672793 7.052019 11.874458 7.540584 4.351838 0.000000 8.104050 6.611846 3.220597 7.104094 8.850281 1.021885 2.510322 2.083402 3.945418 4.721820 2.525490 3.369723 3.913118 4.499233 6.708852 4.878773 4.722075 2.125369 6.213718 6.098315 6.177711 10.371022 9.024092 8.072001 11.364171 8.689647 2.297044 3.757357 0.000000 12.412064 2.334236 6.312190 3.945711 13.397098 4.576365 6.924901 3.421039 8.315208 2.163431 2.160778 3.906656 1.094741 3.421450 11.052462 8.886021 9.283204 5.902984 10.276152 10.628387 2.734322 14.723844 13.464714 3.683691 15.788394 4.448831 2.479081 5.003445 4.608558 0.000000 10.839872 4.016201 4.561783 2.607954 12.449135 4.643629 6.487655 3.413557 7.435809 2.165479 3.903132 2.160539 3.421619 1.095713 9.692384 7.283046 8.781426 5.074375 8.511882 9.832962 2.667707 13.084541 12.131566 5.046002 14.295892 5.482903 4.989830 2.489366 5.478220 4.318887 0.000000 6.093649 8.768447 3.219175 9.016321 6.649224 2.514025 1.020269 3.939352 2.087803 6.729564 4.717597 4.874441 6.087179 6.207723 4.701127 3.373557 2.530454 2.118168 4.507297 3.923315 8.205047 8.295053 6.896162 10.230917 9.233861 10.813042 4.500087 4.784347 2.226467 6.831067 7.023048 0.000000 4.485171 9.585249 2.070286 8.904607 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8.891464 10.623138 10.282349 2.174398 3.918996 2.165193 5.898826 3.445430 1.094203 12.539704 4.253457 2.752317 14.712532 4.925458 15.244294 9.112187 8.379059 6.836249 11.425160 10.859787 4.613412 5.016321 2.474937 4.332824 0.000000 2.320046 15.944186 8.410613 15.233584 3.309736 10.054277 7.859867 11.171482 6.428031 13.605427 12.445005 11.183547 13.591989 12.455040 3.702376 5.697915 6.027114 8.677730 4.314710 4.740580 14.921897 1.113667 2.164484 17.310779 2.182761 17.770039 12.617143 10.301540 10.368872 14.575902 12.646695 8.397772 6.375880 6.883077 3.970798 4.777219 0.000000 2.923118 16.619331 9.130477 16.019991 2.909240 10.596356 8.334454 11.781563 6.918400 14.299020 12.997400 11.903731 14.193984 13.206457 4.212086 6.387388 6.310631 9.272861 5.068464 4.969928 15.648872 1.113263 2.134533 18.006120 2.181862 18.372674 13.085517 11.077701 10.815285 15.141280 13.464068 8.757211 7.166456 7.033940 4.916589 4.761954 1.773992 0.000000 15.820774 1.991181 9.483030 3.711622 16.985582 8.139120 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7.854615 7.229389 5.766489 4.924353 2.526814 3.105158 18.983881 18.647284 0.000000 4.384322 18.238243 10.735764 17.644114 4.027768 12.176637 9.881231 13.383349 8.460975 15.919576 14.588461 13.519381 15.800586 14.825758 5.720505 7.969618 7.755373 10.861359 6.634923 6.372588 17.273619 2.172206 3.446379 19.631960 1.097258 20.134509 14.648011 12.689461 12.362057 16.740766 15.077076 10.255567 8.758739 8.399450 6.452500 5.995412 2.550741 2.494457 20.143525 19.761297 1.769297 0.000000 4.000259 17.675018 10.292567 17.291040 2.770412 11.448376 9.093336 12.744371 7.726078 15.400690 13.854221 13.056477 15.133748 14.411729 5.126459 7.519206 6.789353 10.225264 6.307914 5.412576 16.808396 2.181704 2.715067 19.103034 1.100138 19.619620 13.793873 12.327741 11.499762 16.012965 14.785483 9.312825 8.451298 7.259538 6.419898 4.792983 3.107262 2.579392 19.541297 19.313304 1.769451 1.772271 0.000000 15.583119 2.642855 9.306886 3.729259 16.757150 8.112920 10.407243 6.810195 11.691155 4.409236 5.931882 6.642042 4.669194 5.536878 14.293790 12.009121 12.781251 9.230960 13.348436 14.054647 3.419906 17.864155 16.713715 2.172945 19.084497 1.097246 6.410839 7.555649 8.340308 4.157093 5.743268 10.467090 11.305536 12.729109 13.745546 14.919376 17.630994 18.136405 2.574124 3.103526 18.978575 19.961738 19.373723 0.000000 15.366423 2.776862 9.030879 2.640982 16.747849 8.243158 10.480069 6.858689 11.663819 4.213787 6.274357 6.332667 4.977947 5.049476 14.141891 11.779683 12.871281 9.182917 13.071650 14.071233 2.935469 17.628390 16.578415 2.168349 18.880946 1.101064 6.992944 7.095041 8.670588 4.789834 4.919041 10.705065 10.956968 12.964111 13.338344 15.011039 17.290012 17.907254 3.111326 2.502814 18.761421 19.701865 19.265574 1.768188 0.000000 16.865171 3.395462 10.497678 4.019779 18.154244 9.463370 11.777277 8.091142 13.035110 5.433543 7.277012 7.747019 5.922894 6.486972 15.601776 13.259416 14.183903 10.532144 14.584881 15.437751 4.122115 19.150163 18.047684 2.170947 20.365694 1.095911 7.829735 8.602358 9.761066 5.430318 6.472317 11.896881 12.483361 14.182605 14.909692 16.338608 18.846181 19.455527 2.562440 2.600763 20.216196 21.218829 20.713331 1.773399 1.771320 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2092833 0.0424607 0.0413025</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="89">-14.05404 -14.05300 -10.05125 -10.03579 -10.01523 -9.96735 -9.96710 -9.96174 -9.94923 -9.91637 -9.91634 -9.91544 -9.91436 -9.91327 -9.90977 -9.90974 -9.90947 -9.90446 -9.90170 -9.89221 -9.88408 -1.04139 -1.01658 -1.00675 -0.96794 -0.93426 -0.88842 -0.86615 -0.79305 -0.78426 -0.73119 -0.71473 -0.69693 -0.69334 -0.68861 -0.67790 -0.63137 -0.60637 -0.59060 -0.58512 -0.56698 -0.56061 -0.54763 -0.52239 -0.51119 -0.50244 -0.50054 -0.47822 -0.46361 -0.45868 -0.43907 -0.43279 -0.42209 -0.41972 -0.41316 -0.40713 -0.40564 -0.40089 -0.39624 -0.39451 -0.39109 -0.38971 -0.38463 -0.37672 -0.36569 -0.36275 -0.36054 -0.35046 -0.34635 -0.34260 -0.33874 -0.33343 -0.32484 -0.31814 -0.31482 -0.31324 -0.31046 -0.30123 -0.28611 -0.28230 -0.26664 -0.24922 -0.24068 -0.23812 -0.23646 -0.23250 -0.22128 -0.21087 -0.19056</array>
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                        <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="300">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
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                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.2089 4.0150 0.6242</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.2393</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-134.7145 -139.5709 -156.1122</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">26.7819 5.9925 -0.1199</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.7514 3.8950 -12.6463 26.7819 5.9925 -0.1199</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">22.4112 4.0944 -42.3918 -30.3199 -47.0503 -16.7110 -0.0761 -16.9348 -4.9135 5.6070</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-26057.3838 -1000.4429 -338.8978 1525.0144 705.6291 -156.4488 -35.7513 476.0925 -60.2946 -5400.7377 -5163.2590 -257.7807 -206.7786 181.9570 -71.7483</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="-6.478182"
                                 y3="-0.877221"
                                 z3="0.139378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="7.629425"
                                 y3="0.701057"
                                 z3="-0.291372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.108021"
                                 y3="-1.071321"
                                 z3="-0.133506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="7.21071"
                                 y3="-1.589914"
                                 z3="-0.488916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-7.726614"
                                 y3="1.099593"
                                 z3="0.439465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.22866"
                                 y3="1.000398"
                                 z3="0.043528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.101042"
                                 y3="0.935328"
                                 z3="0.138417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.584245"
                                 y3="0.597912"
                                 z3="-0.05646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.442063"
                                 y3="0.455644"
                                 z3="0.13817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.349671"
                                 y3="-0.031907"
                                 z3="-0.243814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.568781"
                                 y3="1.626314"
                                 z3="0.00782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.994689"
                                 y3="-0.755618"
                                 z3="-0.214239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.934122"
                                 y3="1.316212"
                                 z3="-0.084411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.365641"
                                 y3="-1.052214"
                                 z3="-0.305331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.159142"
                                 y3="-0.325142"
                                 z3="0.15578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.786167"
                                 y3="-0.916232"
                                 z3="-0.003328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.475487"
                                 y3="1.417115"
                                 z3="0.288608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.077853"
                                 y3="0.184351"
                                 z3="0.004899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.141576"
                                 y3="-1.292296"
                                 z3="0.006606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.834287"
                                 y3="1.044468"
                                 z3="0.299761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.781279"
                                 y3="-0.415517"
                                 z3="-0.351315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-8.85062"
                                 y3="-1.093423"
                                 z3="0.185632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-7.672262"
                                 y3="-0.136966"
                                 z3="0.276168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="9.093443"
                                 y3="0.42077"
                                 z3="-0.375175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-10.203678"
                                 y3="-0.392139"
                                 z3="0.395612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="9.6680"
                                 y3="0.105378"
                                 z3="1.009095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.257862"
                                 y3="2.672309"
                                 z3="0.130524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.240965"
                                 y3="-1.542198"
                                 z3="-0.262968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.09363"
                                 y3="2.008036"
                                 z3="0.153402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.688313"
                                 y3="2.105926"
                                 z3="-0.036037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.697822"
                                 y3="-2.088388"
                                 z3="-0.42808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.015042"
                                 y3="1.947838"
                                 z3="0.250112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.997767"
                                 y3="-1.660814"
                                 z3="-0.118067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.222783"
                                 y3="2.479851"
                                 z3="0.400207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.425131"
                                 y3="-2.343319"
                                 z3="-0.102531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.616947"
                                 y3="1.793537"
                                 z3="0.417478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-8.805275"
                                 y3="-1.588427"
                                 z3="-0.803968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-8.6928"
                                 y3="-1.899637"
                                 z3="0.926993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="9.512393"
                                 y3="1.349534"
                                 z3="-0.795408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="9.250767"
                                 y3="-0.419832"
                                 z3="-1.073694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-10.355878"
                                 y3="0.407349"
                                 z3="-0.349189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-11.028327"
                                 y3="-1.120257"
                                 z3="0.302245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-10.259662"
                                 y3="0.072504"
                                 z3="1.394874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="9.454646"
                                 y3="0.92209"
                                 z3="1.720334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="9.243699"
                                 y3="-0.832955"
                                 z3="1.403686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="10.765296"
                                 y3="-0.01477"
                                 z3="0.939009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                        </bondArray>
                        <formula concise="C19H20N2O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">336.21369999999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H20N2O5/c1-3-17(22)26-16-11-9-15(10-12-16)21-19(24)20-14-7-5-13(6-8-14)18(23)25-4-2/h5-12,20-21H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,26,22,24,13,14,11,12,16,17,19,20,10,8,9,15,23,21,18,6,7,5,4,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1,24.1/rA:46OOO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;;s8;s8;s10s11;s10s12;s1;s9;s9;s3s6s7;s15s16;s15s17;s2s4s10;;s1s5s22;s2;s22;s24;s11;s12;s6;s13;s14;s7;s16;s17;s19;s20;s22;s22;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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10.662485 7.007868 12.024127 4.420508 6.004024 6.873855 4.633270 5.700669 14.797406 12.530589 13.033215 9.539847 13.930304 14.391653 3.282013 18.550761 17.282081 1.102143 19.828651 2.197355 6.459585 7.843422 8.497614 3.971443 5.927422 10.596129 11.916575 12.841021 14.435090 15.184372 18.551782 18.572906 0.000000 15.782288 2.120653 9.214022 2.423406 17.112270 8.223104 10.510263 6.820051 11.788018 4.007211 6.135255 6.323759 4.756675 4.985454 14.462574 12.094622 12.930112 9.255850 13.464142 14.227414 2.572979 18.157639 16.979137 1.104215 19.509871 2.188135 6.850284 7.145230 8.598791 4.488571 4.891852 10.618152 11.357059 12.890694 13.844608 15.105348 18.095829 18.115302 1.810123 0.000000 4.114042 17.987794 10.570060 17.680316 2.830937 11.606354 9.282700 12.944836 7.928954 15.712044 13.982469 13.401804 15.319276 14.793761 5.272344 7.692335 6.983279 10.442119 6.452359 5.595983 17.156901 2.191838 2.808762 19.449343 1.103212 20.072165 13.809202 12.747102 11.571777 16.136892 15.259384 9.485963 8.613289 7.465782 6.542230 4.996675 2.567941 3.117155 19.895603 19.637456 0.000000 4.559541 18.755833 11.144978 18.262228 3.980938 12.441778 10.139194 13.725265 8.731226 16.423201 14.856173 14.037261 16.151955 15.406103 5.924609 8.250346 7.967674 11.186494 6.895240 6.561415 17.835522 2.180992 3.497243 20.192060 1.104046 20.744632 14.782024 13.288025 12.519992 17.028468 15.772838 10.472908 9.056483 8.596330 6.727698 6.147072 2.526827 2.540163 20.717767 20.337784 1.791685 0.000000 4.096076 17.979376 10.541971 17.650105 2.895523 11.604683 9.284583 12.936320 7.927229 15.695461 13.984423 13.377327 15.316206 14.766691 5.263914 7.667184 7.004058 10.431144 6.420354 5.619492 17.137124 2.192500 2.826662 19.437003 1.103428 19.931424 13.823206 12.713040 11.583815 16.140639 15.222317 9.502124 8.576264 7.503490 6.490006 5.046985 3.115902 2.561896 19.933949 19.672140 1.778521 1.790911 0.000000 16.111858 2.725298 9.734978 4.028176 17.229853 8.395514 10.673574 7.103837 12.010517 4.649603 6.170255 6.948980 4.883398 5.822300 14.750126 12.497517 13.018573 9.560921 13.881557 14.359896 3.637006 18.479729 17.220285 2.184707 19.746691 1.103812 6.632564 7.876763 8.575614 4.321062 6.025449 10.622056 11.883134 12.840816 14.374768 15.152880 18.603750 18.382637 2.552450 3.106270 19.924978 20.633331 19.735290 0.000000 15.772698 2.798624 9.267167 2.878885 17.107191 8.333791 10.570781 6.966186 11.824511 4.303416 6.340438 6.455524 5.040418 5.173420 14.465717 12.112155 12.964718 9.327607 13.465825 14.245458 3.052507 18.137141 16.967777 2.181456 19.478476 1.102815 7.052522 7.233191 8.721128 4.832245 5.059297 10.691366 11.374166 12.938116 13.834262 15.123157 18.199174 17.974511 3.109899 2.511600 19.716855 20.303959 19.524371 1.795813 0.000000 17.283540 3.443825 10.763089 4.141875 18.532191 9.632231 11.931203 8.264136 13.239976 5.543316 7.439765 7.890574 6.068072 6.601535 15.946708 13.614065 14.327359 10.730035 14.990540 15.648566 4.206891 19.659991 18.449874 2.170683 20.979408 1.106077 8.014712 8.743112 9.912117 5.587828 6.556148 11.962557 12.912112 14.218994 15.403117 16.489993 19.710951 19.549178 2.537577 2.551244 21.164632 21.830932 21.030081 1.790524 1.789024 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3180299 0.0405878 0.0395788</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= 260 260 260 260 260 MxSgAt= 46 MxSgA2= 46.</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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= 19306 NPrTT= 99396 LenC2= 12567 LenP2D= 38907.</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= 300 RedAO= T EigKep= 5.12D-04 NBF= 300</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300</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= 259 259 259 259 259 MxSgAt= 46 MxSgA2= 46.</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">-1219.57108228788</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1219.41082483407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.160257453803</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1219.92630559772</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.515480763650</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.01534787028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.089042272559</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.13183896409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.116491093806</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.13941459417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007575630086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.14114668897</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001732094799</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.14135755149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000210862523</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.14137951292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021961426</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.14147297814</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000093465223</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.14147654598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003567833</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.14147391465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002631322</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.14147856708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004652424</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.14147867735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000110268</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.14147867941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.14147867958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.14147867961</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</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">-1220.14147868</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.215536167839e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.908639738652e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.443421001919e+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=      292242 IEndB=      292242 NGot=   939524096 MDV=   939338795</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939338795 LenY=   939248354</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">-4.75626378e-01 1.57962521e+00 2.45585614e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="46">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="46">8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000331374 -0.012688515 -0.003557699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004900092 0.020395572 0.001676765</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000520248 -0.064528868 -0.008777473</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014010137 -0.068827914 -0.009775362</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017311663 0.068805508 0.018364784</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004142640 -0.007834409 -0.000826987</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000737978 -0.008976758 -0.001237776</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017609913 0.013111706 0.002861317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017923250 0.013092926 0.000777858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005050866 -0.008278830 -0.001188888</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000704473 -0.001915779 -0.000270645</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009864600 -0.015552207 -0.001618951</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007832518 0.010956987 0.001080612</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004585148 -0.006076170 -0.001000744</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002114643 -0.009961001 -0.001273307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011939070 -0.014050230 -0.002415649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003439757 -0.001527658 -0.000484148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001751052 0.073022201 0.009776532</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002239437 0.003335364 0.000368896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007756478 0.014896155 0.001983495</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015960113 0.050425910 0.006380579</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005564452 -0.010957327 0.003035733</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008251357 -0.066698726 -0.014126448</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002892713 0.006965981 -0.006106949</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012472016 0.003578776 -0.001795934</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002810221 -0.007784016 0.007382758</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002894325 0.006299228 0.001071446</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003186835 0.005456232 0.000570081</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000850125 -0.000495672 -0.000030004</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000659455 -0.001610537 -0.000225506</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000892001 0.000823510 0.000075857</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001472471 0.000529205 -0.000039493</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003400321 0.005489017 0.000952880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002108687 0.005188558 0.000540822</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001468597 -0.001707120 -0.000198191</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003421368 -0.002811220 -0.000454060</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000481628 0.008093127 0.003263125</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000337883 0.002948330 -0.002068259</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006262026 -0.004178345 -0.000171915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002930745 -0.000169459 0.000666852</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002192246 0.000464548 -0.004080096</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003268855 -0.003405355 0.000005257</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000084400 0.002229190 0.001913147</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000802232 0.005268437 0.001779710</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000597441 -0.001620152 -0.001546195</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006413916 0.000279801 -0.001257826</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.073022201</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015197477</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.16250196379</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.16254830999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000046346197</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.16254822006</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000089924</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.16254844907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000229006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.16254855721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000108140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.16254856185</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004641</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.16254856196</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.16254856198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.16254856203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000042</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">-1220.16254856</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.214346827800e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.846817947180e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.413136841521e+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=      292242 IEndB=      292242 NGot=   939524096 MDV=   939338795</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939338795 LenY=   939248354</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="300">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="300">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="300">-18.821723 -18.797501 -18.772277 -18.753055 -18.750649 -14.062339 -14.060680 -10.054175 -10.040856 -10.021546 -9.975614 -9.973522 -9.967947 -9.952298 -9.923077 -9.922488 -9.922242 -9.921510 -9.920012 -9.917218 -9.916579 -9.914947 -9.911752 -9.908787 -9.893309 -9.890545 -1.019925 -0.996679 -0.984880 -0.949932 -0.919884 -0.893027 -0.873434 -0.791230 -0.781896 -0.727255 -0.714006 -0.696948 -0.692179 -0.688443 -0.679229 -0.634145 -0.607248 -0.591989 -0.585540 -0.569210 -0.559788 -0.549020 -0.523676 -0.513505 -0.507555 -0.502160 -0.481312 -0.464217 -0.455280 -0.436268 -0.432641 -0.422476 -0.419102 -0.410336 -0.406455 -0.402944 -0.399538 -0.395464 -0.390735 -0.389389 -0.386035 -0.384930 -0.379431 -0.366520 -0.362712 -0.354499 -0.349577 -0.347729 -0.343182 -0.335395 -0.333412 -0.324057 -0.320131 -0.315574 -0.312858 -0.308893 -0.308056 -0.288134 -0.282347 -0.266098 -0.249754 -0.239033 -0.237364 -0.237048 -0.230961 -0.222140 -0.213614 -0.194657 -0.083266 -0.064078 -0.049567 -0.047038 -0.035928 -0.004005 0.004491 0.022289 0.053014 0.056990 0.067642 0.083211 0.087489 0.095320 0.097966 0.099488 0.107668 0.108721 0.113595 0.121499 0.134214 0.141989 0.146024 0.152233 0.156065 0.157213 0.159939 0.161352 0.162492 0.168414 0.169276 0.174464 0.175947 0.182454 0.187823 0.188972 0.192217 0.198488 0.205060 0.207443 0.214405 0.225076 0.238543 0.238749 0.242841 0.249481 0.253394 0.257211 0.260363 0.261758 0.269882 0.272524 0.277088 0.277665 0.280062 0.284484 0.292365 0.296375 0.297429 0.300675 0.305616 0.311299 0.320121 0.321310 0.323928 0.324826 0.337569 0.341383 0.343361 0.350413 0.353513 0.356578 0.359827 0.362482 0.367551 0.375230 0.379130 0.383004 0.385991 0.389341 0.396128 0.399976 0.406978 0.411993 0.416379 0.419650 0.429496 0.430382 0.434206 0.442923 0.445030 0.450688 0.464068 0.471252 0.478957 0.485201 0.494861 0.501913 0.508070 0.527253 0.531806 0.538624 0.544945 0.551957 0.577040 0.600678 0.605468 0.612022 0.615271 0.621923 0.626747 0.645985 0.651892 0.659333 0.688686 0.698035 0.702927 0.707220 0.718621 0.729345 0.754980 0.771056 0.771595 0.787777 0.796363 0.812335 0.813766 0.821257 0.841429 0.858796 0.875051 0.876284 0.884641 0.889824 0.903570 0.915660 0.917740 0.929450 0.941866 0.942411 0.946367 0.964572 0.965678 0.985756 1.000790 1.011834 1.027557 1.038345 1.044459 1.056827 1.063946 1.064774 1.079236 1.083739 1.085286 1.088874 1.099712 1.102197 1.113668 1.144747 1.167738 1.204461 1.219934 1.238158 1.254820 1.273880 1.276624 1.309325 1.329159 1.355428 1.389252 1.431872 1.451842 1.478943 1.510622 1.657820 1.684278 1.720974 1.735573 1.762918 22.257903 22.301812 22.380721 22.393379 22.489344 22.494211 22.529183 22.563972 22.566945 22.567966 22.580878 22.614361 22.616425 22.640533 22.660537 22.702384 22.721136 22.764135 22.776330 31.454623 31.509553 41.503456 41.522071 41.530714 41.541276 41.565557</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="300">29.114907 29.115898 29.116753 29.117228 29.117171 22.044885 22.044928 15.959651 15.957978 15.956287 15.957185 15.957249 15.957063 15.959721 15.954483 15.953409 15.954376 15.956422 15.954586 15.954380 15.954106 15.954217 15.954427 15.954024 15.957610 15.956879 2.513214 2.476663 2.332924 2.808314 2.805087 2.227682 1.924974 1.561688 1.604760 1.582450 1.621241 1.605755 1.605722 1.637112 1.713814 1.718711 1.719946 1.597776 1.408949 1.539740 1.618903 1.703416 1.584036 1.653441 1.536080 1.298476 1.487339 1.592286 1.529475 1.177496 1.747104 1.496147 1.295857 1.406452 1.457461 1.442511 1.821296 1.331850 1.545643 1.665298 1.543605 1.326729 1.691154 1.933112 1.196107 1.337418 1.575473 1.483083 1.242872 1.347414 1.315595 1.505807 1.424651 1.406658 1.400114 1.989693 1.510489 1.905072 1.605241 1.924190 2.221661 1.145820 1.312617 2.387064 2.423213 2.443869 1.661400 1.680378 1.869136 2.040351 1.390326 1.392818 2.132486 2.074599 1.291564 2.111631 2.045332 2.165156 1.603225 1.641187 1.338937 1.369098 1.836712 1.107987 1.167702 1.855262 1.558549 2.310964 1.621517 1.387850 1.715925 1.723452 1.281721 1.125226 1.259008 1.188987 1.165993 1.263906 1.441669 1.335727 1.547793 1.522714 1.089000 1.333124 1.831933 1.427751 1.749469 1.617110 1.503128 1.485135 1.464898 1.543961 1.599010 1.185345 1.229564 1.458242 1.405477 1.615364 1.377646 1.619944 1.805392 1.574984 1.908327 1.374293 1.492651 1.789176 1.433012 1.734857 1.612576 1.662217 1.292119 1.354444 1.480447 1.382092 1.394356 1.898179 1.411341 2.010753 1.981086 1.617698 1.815027 1.790304 1.864690 1.861729 1.539520 2.372328 1.852045 1.945690 1.548336 2.001628 1.892317 2.163333 2.246443 2.250313 2.055489 1.941478 2.332196 2.104104 1.600863 2.310538 1.803265 2.054754 2.325213 1.517910 3.059807 1.757360 3.114931 2.196126 2.357732 2.132186 2.039784 2.474080 2.262179 2.917360 2.106413 2.441009 3.016560 2.589052 2.627550 2.198151 2.192475 2.513027 2.429947 2.257139 2.693522 2.427660 2.545206 2.720433 2.370948 2.638853 2.541240 2.939752 2.586621 2.684348 2.635204 2.755602 2.675997 2.775162 2.827995 2.742494 2.941155 2.894515 2.666210 2.755857 2.851895 2.864896 2.791926 2.842476 2.813655 2.926832 2.903085 2.919617 2.911861 2.789626 2.811462 2.976709 3.013676 2.753802 2.594916 2.802737 2.820756 2.652001 2.592121 2.603553 2.675110 2.769309 2.691246 2.804122 2.801197 2.813381 2.924877 2.948709 2.667271 2.797681 2.920292 2.722945 2.860087 3.527355 3.148964 3.037512 3.139872 3.985766 3.082592 5.002605 5.038598 5.160708 5.152163 5.356887 57.409923 57.409145 57.404960 57.394220 57.409523 57.406033 57.408435 57.404465 57.407187 57.407387 57.400826 57.392352 57.380812 57.378123 57.391820 57.398059 57.398631 57.382705 57.382964 80.071498 80.072056 105.850073 105.848835 105.840821 105.845792 105.840121</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.214346827800D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT10613.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-19T11:30:17.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="46">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="46">O O O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="300">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="300">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="300">1.13233 0.85934 0.94619 0.89415 0.97979 1.21852 1.24143 0.14729 0.39436 0.47075 1.13240 0.85929 0.94845 0.90310 0.99504 1.16202 1.25794 0.19953 0.35753 0.47895 1.13250 0.85921 0.97086 0.86188 1.30777 1.01518 1.06668 0.44214 0.21820 0.40383 1.13252 0.85917 0.97377 0.85904 1.27831 1.07181 1.02718 0.42088 0.25293 0.38619 1.13253 0.85916 0.97679 0.85782 1.31314 1.05601 1.00971 0.43772 0.20983 0.37831 1.15910 0.83117 0.81847 0.75200 0.96410 0.97589 1.18845 0.15795 0.16402 0.49166 1.15909 0.83118 0.81769 0.75184 0.96276 0.97632 1.19094 0.15563 0.16640 0.49094 1.17443 0.81408 0.76965 0.30566 0.81449 0.95291 0.79205 -0.09219 -0.21010 0.18939 1.17438 0.81411 0.76511 0.30805 0.81336 0.94264 0.81662 -0.09764 -0.21581 0.19317 1.17431 0.81393 0.75097 0.46571 0.88697 0.92132 0.81410 -0.07026 -0.23395 0.23458 1.17432 0.81410 0.74453 0.55418 0.91779 0.91188 0.80392 0.10522 0.14931 0.27131 1.17433 0.81406 0.74999 0.55926 0.94669 0.91382 0.77141 0.05562 0.10766 0.23475 1.17440 0.81399 0.75450 0.56068 0.93577 0.93296 0.73662 0.07564 0.11824 0.21800 1.17441 0.81395 0.75384 0.58524 0.92130 0.95298 0.72785 0.04647 0.15853 0.22212 1.17444 0.81405 0.77154 0.31676 0.75014 0.93885 0.84510 -0.07986 -0.09163 0.20571 1.17434 0.81409 0.75151 0.55023 0.94507 0.91376 0.76956 0.06415 0.09006 0.23347 1.17433 0.81408 0.74424 0.57262 0.91317 0.91738 0.79924 0.10441 0.14338 0.26689 1.17445 0.81437 0.79044 0.12889 0.84449 0.85995 0.79368 0.13855 0.03374 0.14780 1.17436 0.81404 0.74967 0.57748 0.91517 0.93910 0.76945 0.05626 0.17066 0.24293 1.17435 0.81409 0.75199 0.53597 0.94199 0.91671 0.76913 0.05282 0.10017 0.23857 1.17461 0.81383 0.80312 0.24364 0.89672 0.81810 0.73409 0.06650 0.09379 0.17503 1.17424 0.81422 0.72626 0.64292 0.85391 0.89622 0.93577 0.07032 0.16292 0.20749 1.17471 0.81395 0.81016 0.26483 0.83438 0.86511 0.71515 0.05671 0.05181 0.16573 1.17444 0.81419 0.75072 0.60273 0.66345 0.97765 0.93152 0.05060 0.17848 0.11375 1.17423 0.81442 0.72481 0.68305 0.86229 0.91553 0.93259 0.14414 0.17602 0.23000 1.17423 0.81440 0.72805 0.67313 0.91360 0.93517 0.86821 0.19969 0.23137 0.12753 0.51549 0.26738 0.50519 0.18509 0.49957 0.20843 0.51181 0.21729 0.51002 0.22038 0.49961 0.20843 0.50519 0.18408 0.51526 0.26732 0.51127 0.23186 0.50619 0.19051 0.50580 0.24706 0.50618 0.24632 0.51633 0.26455 0.51002 0.25502 0.50886 0.26009 0.51045 0.27227 0.50913 0.26247 0.50881 0.26672 0.50816 0.23983 0.50729 0.27694</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="46">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="46">O O O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="46">-0.284155 -0.294250 -0.278240 -0.261805 -0.231028 -0.502807 -0.502799 0.489633 0.486002 0.242318 -0.446554 -0.327592 -0.320828 -0.356686 0.354910 -0.306226 -0.449733 0.273646 -0.409132 -0.295786 0.180557 -0.484266 0.247458 -0.257525 -0.657079 -0.665377 0.217135 0.309717 0.292001 0.270899 0.269602 0.291964 0.310735 0.217426 0.256868 0.303302 0.247139 0.247509 0.219115 0.234955 0.231042 0.217281 0.228407 0.224468 0.252010 0.215770</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-4.08785458e-01 1.65162612e+00 2.46964522e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.0390 4.1980 0.6277</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.3700</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-133.5438 -143.1824 -156.3188</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">29.7307 4.5500 0.0832</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.8045 1.1660 -11.9704 29.7307 4.5500 0.0832</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">43.3083 11.0135 -23.6680 -24.4274 -37.0789 -4.3768 -6.6281 -9.2762 -2.9534 -1.6119</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-26899.9207 -963.6662 -291.2108 1799.3787 530.9717 -173.8341 -30.7992 337.1287 -40.9897 -5715.4328 -5377.2577 -235.6518 -128.3279 135.5136 -91.7527</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1220.1625486</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.858E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.496E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">8.0328692,0.8668661,-8.8997353,22.1040318,3.3827952,0.0618332</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C19H20N2O5)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.4087855 1.6516261 0.2469645</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-6.47818195"
                        y3="-0.87722087"
                        z3="0.13937816">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000008485 -0.000008662 0.000036075</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000002359 -0.000017825 -0.000007978</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000004548 -0.000062431 0.000004681</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000003835 0.000004814 0.000009691</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000007190 -0.000047249 -0.000016874</array>
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                  <bond atomRefs2="a15 a20" order="S"/>
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                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
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               <formula convention="iupac:inchi"
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      </module>
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               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000233606</scalar>
               </parameter>
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                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
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               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Dec-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>
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               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
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               <parameter dictRef="cc:frameworkgroup">
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               </parameter>
               <parameter dictRef="cc:method">
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               </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>
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                      id="zmat"
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                        y3="0.18435"
                        z3="0.0049"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.14158"
                        y3="-1.2923"
                        z3="0.00661"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.83429"
                        y3="1.04447"
                        z3="0.29976"/>
                  <atom elementType="C"
                        id="a21"
                        x3="6.78128"
                        y3="-0.41552"
                        z3="-0.35132"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-8.85062"
                        y3="-1.09342"
                        z3="0.18563"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-7.67226"
                        y3="-0.13697"
                        z3="0.27617"/>
                  <atom elementType="C"
                        id="a24"
                        x3="9.09344"
                        y3="0.42077"
                        z3="-0.37518"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-10.20368"
                        y3="-0.39214"
                        z3="0.39561"/>
                  <atom elementType="C"
                        id="a26"
                        x3="9.6680"
                        y3="0.10538"
                        z3="1.0091"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.25786"
                        y3="2.67231"
                        z3="0.13052"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.24097"
                        y3="-1.5422"
                        z3="-0.26297"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.09363"
                        y3="2.00804"
                        z3="0.1534"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.68831"
                        y3="2.10593"
                        z3="-0.03604"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.69782"
                        y3="-2.08839"
                        z3="-0.42808"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.01504"
                        y3="1.94784"
                        z3="0.25011"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.99777"
                        y3="-1.66081"
                        z3="-0.11807"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.22278"
                        y3="2.47985"
                        z3="0.40021"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.42513"
                        y3="-2.34332"
                        z3="-0.10253"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.61695"
                        y3="1.79354"
                        z3="0.41748"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-8.80527"
                        y3="-1.58843"
                        z3="-0.80397"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-8.6928"
                        y3="-1.89964"
                        z3="0.92699"/>
                  <atom elementType="H"
                        id="a39"
                        x3="9.51239"
                        y3="1.34953"
                        z3="-0.79541"/>
                  <atom elementType="H"
                        id="a40"
                        x3="9.25077"
                        y3="-0.41983"
                        z3="-1.07369"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-10.35588"
                        y3="0.40735"
                        z3="-0.34919"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-11.02833"
                        y3="-1.12026"
                        z3="0.30225"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-10.25966"
                        y3="0.0725"
                        z3="1.39487"/>
                  <atom elementType="H"
                        id="a44"
                        x3="9.45465"
                        y3="0.92209"
                        z3="1.72033"/>
                  <atom elementType="H"
                        id="a45"
                        x3="9.2437"
                        y3="-0.83296"
                        z3="1.40369"/>
                  <atom elementType="H"
                        id="a46"
                        x3="10.7653"
                        y3="-0.01477"
                        z3="0.93901"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
               </bondArray>
               <formula concise="C19H20N2O5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">336.21369999999973</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/C19H20N2O5/c1-3-17(22)26-16-11-9-15(10-12-16)21-19(24)20-14-7-5-13(6-8-14)18(23)25-4-2/h5-12,20-21H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,26,22,24,13,14,11,12,16,17,19,20,10,8,9,15,23,21,18,6,7,5,4,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1,24.1/rA:46OOO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;;s8;s8;s10s11;s10s12;s1;s9;s9;s3s6s7;s15s16;s15s17;s2s4s10;;s1s5s22;s2;s22;s24;s11;s12;s6;s13;s14;s7;s16;s17;s19;s20;s22;s22;s24;s24;s25;s25;s25;s26;s26;s26;/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-31764.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=000233606-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000233606</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000143 0.000031 0.119886 0.025506</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">-4.677967e-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">1999.1716871661</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">300</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">704</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">300</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">94</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">94</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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="-6.478182"
                                 y3="-0.877221"
                                 z3="0.139378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="7.629425"
                                 y3="0.701057"
                                 z3="-0.291372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.108021"
                                 y3="-1.071321"
                                 z3="-0.133506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="7.21071"
                                 y3="-1.589914"
                                 z3="-0.488916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-7.726614"
                                 y3="1.099593"
                                 z3="0.439465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.22866"
                                 y3="1.000398"
                                 z3="0.043528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.101042"
                                 y3="0.935328"
                                 z3="0.138417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.584245"
                                 y3="0.597912"
                                 z3="-0.05646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.442063"
                                 y3="0.455644"
                                 z3="0.13817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.349671"
                                 y3="-0.031907"
                                 z3="-0.243814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.568781"
                                 y3="1.626314"
                                 z3="0.00782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.994689"
                                 y3="-0.755618"
                                 z3="-0.214239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.934122"
                                 y3="1.316212"
                                 z3="-0.084411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.365641"
                                 y3="-1.052214"
                                 z3="-0.305331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.159142"
                                 y3="-0.325142"
                                 z3="0.15578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.786167"
                                 y3="-0.916232"
                                 z3="-0.003328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.475487"
                                 y3="1.417115"
                                 z3="0.288608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.077853"
                                 y3="0.184351"
                                 z3="0.004899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.141576"
                                 y3="-1.292296"
                                 z3="0.006606">
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                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.834287"
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                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.781279"
                                 y3="-0.415517"
                                 z3="-0.351315">
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                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-8.85062"
                                 y3="-1.093423"
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                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-7.672262"
                                 y3="-0.136966"
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                              <property dictRef="g:atomicType">
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                           <atom elementType="C"
                                 id="a24"
                                 x3="9.093443"
                                 y3="0.42077"
                                 z3="-0.375175">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-10.203678"
                                 y3="-0.392139"
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                              <property dictRef="g:atomicType">
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                           <atom elementType="C"
                                 id="a26"
                                 x3="9.6680"
                                 y3="0.105378"
                                 z3="1.009095">
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                           <atom elementType="H"
                                 id="a27"
                                 x3="3.257862"
                                 y3="2.672309"
                                 z3="0.130524">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a28"
                                 x3="2.240965"
                                 y3="-1.542198"
                                 z3="-0.262968">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a29"
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                                 z3="0.153402">
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                                 id="a32"
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                           <atom elementType="H"
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                           </atom>
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                                 z3="-0.349189">
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                                 id="a42"
                                 x3="-11.028327"
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-10.259662"
                                 y3="0.072504"
                                 z3="1.394874">
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="9.454646"
                                 y3="0.92209"
                                 z3="1.720334">
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                           </atom>
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                                 id="a45"
                                 x3="9.243699"
                                 y3="-0.832955"
                                 z3="1.403686">
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                           <atom elementType="H"
                                 id="a46"
                                 x3="10.765296"
                                 y3="-0.01477"
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                        </bondArray>
                        <formula concise="C19H20N2O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">336.21369999999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H20N2O5/c1-3-17(22)26-16-11-9-15(10-12-16)21-19(24)20-14-7-5-13(6-8-14)18(23)25-4-2/h5-12,20-21H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,26,22,24,13,14,11,12,16,17,19,20,10,8,9,15,23,21,18,6,7,5,4,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1,24.1/rA:46OOO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;;s8;s8;s10s11;s10s12;s1;s9;s9;s3s6s7;s15s16;s15s17;s2s4s10;;s1s5s22;s2;s22;s24;s11;s12;s6;s13;s14;s7;s16;s17;s19;s20;s22;s22;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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10.662486 7.007868 12.024127 4.420508 6.004024 6.873855 4.633270 5.700669 14.797406 12.530589 13.033215 9.539847 13.930304 14.391653 3.282013 18.550761 17.282081 1.102142 19.828651 2.197355 6.459585 7.843422 8.497614 3.971443 5.927422 10.596130 11.916575 12.841021 14.435090 15.184372 18.551783 18.572906 0.000000 15.782287 2.120653 9.214022 2.423405 17.112270 8.223104 10.510263 6.820050 11.788017 4.007211 6.135255 6.323759 4.756675 4.985453 14.462574 12.094622 12.930111 9.255850 13.464141 14.227414 2.572979 18.157639 16.979136 1.104215 19.509871 2.188136 6.850284 7.145230 8.598790 4.488570 4.891851 10.618152 11.357058 12.890694 13.844607 15.105347 18.095829 18.115302 1.810124 0.000000 4.114042 17.987794 10.570060 17.680317 2.830937 11.606354 9.282700 12.944836 7.928954 15.712044 13.982470 13.401804 15.319277 14.793761 5.272343 7.692335 6.983280 10.442119 6.452359 5.595983 17.156901 2.191838 2.808762 19.449343 1.103211 20.072165 13.809203 12.747102 11.571777 16.136892 15.259384 9.485963 8.613288 7.465782 6.542230 4.996675 2.567940 3.117155 19.895603 19.637456 0.000000 4.559541 18.755833 11.144977 18.262228 3.980939 12.441778 10.139194 13.725265 8.731226 16.423200 14.856174 14.037261 16.151955 15.406104 5.924609 8.250346 7.967674 11.186494 6.895240 6.561415 17.835523 2.180992 3.497244 20.192060 1.104047 20.744632 14.782024 13.288025 12.519993 17.028469 15.772838 10.472908 9.056483 8.596330 6.727698 6.147073 2.526826 2.540163 20.717767 20.337784 1.791685 0.000000 4.096076 17.979375 10.541970 17.650105 2.895522 11.604683 9.284582 12.936320 7.927229 15.695460 13.984423 13.377326 15.316206 14.766691 5.263913 7.667183 7.004058 10.431144 6.420354 5.619491 17.137124 2.192499 2.826662 19.437002 1.103427 19.931423 13.823206 12.713040 11.583815 16.140639 15.222317 9.502124 8.576263 7.503489 6.490006 5.046985 3.115901 2.561896 19.933948 19.672139 1.778520 1.790911 0.000000 16.111857 2.725298 9.734979 4.028176 17.229853 8.395514 10.673574 7.103837 12.010516 4.649603 6.170255 6.948980 4.883398 5.822299 14.750126 12.497517 13.018572 9.560922 13.881557 14.359896 3.637006 18.479729 17.220284 2.184708 19.746691 1.103811 6.632563 7.876763 8.575613 4.321061 6.025449 10.622056 11.883134 12.840816 14.374768 15.152880 18.603750 18.382637 2.552450 3.106270 19.924978 20.633331 19.735290 0.000000 15.772697 2.798624 9.267167 2.878884 17.107191 8.333790 10.570780 6.966185 11.824511 4.303416 6.340437 6.455524 5.040417 5.173419 14.465717 12.112155 12.964718 9.327607 13.465824 14.245457 3.052506 18.137141 16.967776 2.181456 19.478475 1.102816 7.052522 7.233190 8.721127 4.832245 5.059296 10.691366 11.374165 12.938115 13.834262 15.123157 18.199174 17.974511 3.109899 2.511600 19.716854 20.303959 19.524370 1.795814 0.000000 17.283540 3.443825 10.763090 4.141875 18.532190 9.632231 11.931203 8.264135 13.239976 5.543317 7.439765 7.890575 6.068072 6.601534 15.946708 13.614066 14.327359 10.730035 14.990540 15.648566 4.206890 19.659991 18.449874 2.170684 20.979408 1.106077 8.014712 8.743112 9.912116 5.587828 6.556147 11.962557 12.912112 14.218994 15.403117 16.489993 19.710952 19.549178 2.537576 2.551244 21.164632 21.830932 21.030081 1.790525 1.789025 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C19H20N2O5</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="-6.523723"
                                 y3="-0.801085"
                                 z3="0.03717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="7.614831"
                                 y3="0.513621"
                                 z3="-0.234736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.062601"
                                 y3="-1.120276"
                                 z3="-0.055936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="7.161477"
                                 y3="-1.77867"
                                 z3="-0.182131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-7.744484"
                                 y3="1.214882"
                                 z3="0.082408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.214313"
                                 y3="0.941703"
                                 z3="-0.087521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.11768"
                                 y3="0.92157"
                                 z3="-0.04111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.564691"
                                 y3="0.510878"
                                 z3="-0.109268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.466371"
                                 y3="0.464431"
                                 z3="-0.018948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.322397"
                                 y3="-0.176121"
                                 z3="-0.158722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.565003"
                                 y3="1.525565"
                                 z3="-0.138244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.955315"
                                 y3="-0.857618"
                                 z3="-0.103398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.926541"
                                 y3="1.187257"
                                 z3="-0.162489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.322668"
                                 y3="-1.18246"
                                 z3="-0.127904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.196122"
                                 y3="-0.269876"
                                 z3="0.022358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.830673"
                                 y3="-0.909512"
                                 z3="-0.012709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.48627"
                                 y3="1.451629"
                                 z3="-0.002589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.050859"
                                 y3="0.143297"
                                 z3="-0.060989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.192199"
                                 y3="-1.262347"
                                 z3="0.007521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.851154"
                                 y3="1.102376"
                                 z3="0.018386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.749255"
                                 y3="-0.590146"
                                 z3="-0.188262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-8.899951"
                                 y3="-0.976252"
                                 z3="0.051328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-7.707695"
                                 y3="-0.032873"
                                 z3="0.061151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="9.075332"
                                 y3="0.204458"
                                 z3="-0.251638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-10.245109"
                                 y3="-0.236159"
                                 z3="0.148645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="9.613967"
                                 y3="0.039647"
                                 z3="1.172616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.269381"
                                 y3="2.583122"
                                 z3="-0.141864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.189515"
                                 y3="-1.633648"
                                 z3="-0.080819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.094138"
                                 y3="1.957151"
                                 z3="-0.095386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.692869"
                                 y3="1.966354"
                                 z3="-0.185763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.639712"
                                 y3="-2.230574"
                                 z3="-0.124935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.016867"
                                 y3="1.938862"
                                 z3="-0.04248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.052781"
                                 y3="-1.673646"
                                 z3="-0.023909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.217957"
                                 y3="2.516392"
                                 z3="-0.005778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.491205"
                                 y3="-2.314748"
                                 z3="0.011101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.623297"
                                 y3="1.871221"
                                 z3="0.032172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-8.841406"
                                 y3="-1.580799"
                                 z3="-0.874679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-8.772196"
                                 y3="-1.695477"
                                 z3="0.882531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="9.519186"
                                 y3="1.073457"
                                 z3="-0.764036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="9.233536"
                                 y3="-0.712067"
                                 z3="-0.846823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-10.367285"
                                 y3="0.475912"
                                 z3="-0.685082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-11.07983"
                                 y3="-0.95814"
                                 z3="0.118601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-10.315019"
                                 y3="0.339474"
                                 z3="1.087427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="9.399068"
                                 y3="0.934692"
                                 z3="1.781807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="9.165163"
                                 y3="-0.841687"
                                 z3="1.660497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="10.710323"
                                 y3="-0.103556"
                                 z3="1.142564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                        </bondArray>
                        <formula concise="C19H20N2O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">336.21369999999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H20N2O5/c1-3-17(22)26-16-11-9-15(10-12-16)21-19(24)20-14-7-5-13(6-8-14)18(23)25-4-2/h5-12,20-21H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,26,22,24,13,14,11,12,16,17,19,20,10,8,9,15,23,21,18,6,7,5,4,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1,24.1/rA:46OOO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;;s8;s8;s10s11;s10s12;s1;s9;s9;s3s6s7;s15s16;s15s17;s2s4s10;;s1s5s22;s2;s22;s24;s11;s12;s6;s13;s14;s7;s16;s17;s19;s20;s22;s22;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3180296 0.0405878 0.0395788</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= 19306 NPrTT= 99396 LenC2= 12567 LenP2D= 38907.</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= 300 RedAO= T EigKep= 5.12D-04 NBF= 300</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300</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= 259 259 259 259 259 MxSgAt= 46 MxSgA2= 46.</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">-1219.58434151722</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1219.26066181112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.323679706095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1219.91806585249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.657404041364</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.01356384195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.095497989466</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.14419079287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.130626950911</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.15839529922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014204506352</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.16224022031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003844921093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.16262148340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000381263094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.16265693365</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035450243</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.16266197359</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005039939</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.16265477642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007197169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.16266053989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005763476</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.16265870845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001831446</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.16266096074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002252292</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.16266105421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000093469</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.16266105785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003643</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.16266105792</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.16266105796</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.16266105797</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</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">-1220.16266106</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.214346153574e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.846816155842e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.413135654044e+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=      292738 IEndB=      292738 NGot=   939524096 MDV=   939338299</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939338299 LenY=   939247858</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=    46.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     47 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=1111111111111111111111111111111111111111111111</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= 939523332 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= 530000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 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 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 0 Test12= 1.94D-14 1.00D-09 XBig12= 1.04D+03 2.20D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 138 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 1 Test12= 1.94D-14 1.00D-09 XBig12= 2.18D+02 2.46D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 2 Test12= 1.94D-14 1.00D-09 XBig12= 9.43D-01 6.21D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 3 Test12= 1.94D-14 1.00D-09 XBig12= 5.67D-04 1.99D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 4 Test12= 1.94D-14 1.00D-09 XBig12= 8.89D-08 2.51D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">19 vectors produced by pass 5 Test12= 1.94D-14 1.00D-09 XBig12= 8.54D-12 2.28D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.94D-14 1.00D-09 XBig12= 2.13D-15 3.37D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.95D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 678 with 141 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 286.48 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">523.704 -4.699 221.761 -1.894 -0.007 113.983</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">729.603 -31.174 523.250 -8.270 -0.383 171.439</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">PT4437.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-19T11:49:01.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="94">-18.82173 -18.79750 -18.77228 -18.75307 -18.75065 -14.06234 -14.06068 -10.05419 -10.04087 -10.02155 -9.97562 -9.97354 -9.96796 -9.95230 -9.92309 -9.92250 -9.92226 -9.92151 -9.92003 -9.91723 -9.91659 -9.91497 -9.91177 -9.90881 -9.89331 -9.89055 -1.01993 -0.99668 -0.98489 -0.94994 -0.91989 -0.89303 -0.87344 -0.79124 -0.78191 -0.72726 -0.71401 -0.69695 -0.69219 -0.68845 -0.67923 -0.63415 -0.60725 -0.59199 -0.58555 -0.56922 -0.55979 -0.54903 -0.52368 -0.51351 -0.50756 -0.50217 -0.48132 -0.46422 -0.45528 -0.43627 -0.43265 -0.42248 -0.41911 -0.41034 -0.40646 -0.40295 -0.39954 -0.39547 -0.39074 -0.38939 -0.38604 -0.38493 -0.37944 -0.36653 -0.36272 -0.35451 -0.34958 -0.34773 -0.34319 -0.33540 -0.33341 -0.32406 -0.32013 -0.31558 -0.31287 -0.30890 -0.30806 -0.28814 -0.28236 -0.26611 -0.24976 -0.23904 -0.23737 -0.23706 -0.23097 -0.22214 -0.21362 -0.19466</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="206">-0.08327 -0.06409 -0.04958 -0.04705 -0.03593 -0.00401 0.00449 0.02228 0.05300 0.05698 0.06763 0.08319 0.08747 0.09530 0.09796 0.09948 0.10767 0.10871 0.11359 0.12149 0.13420 0.14198 0.14601 0.15223 0.15606 0.15720 0.15992 0.16135 0.16248 0.16840 0.16925 0.17446 0.17594 0.18244 0.18782 0.18897 0.19220 0.19849 0.20505 0.20739 0.21438 0.22505 0.23848 0.23867 0.24282 0.24944 0.25335 0.25720 0.26032 0.26174 0.26983 0.27250 0.27705 0.27763 0.28005 0.28441 0.29232 0.29633 0.29739 0.30060 0.30557 0.31129 0.32011 0.32132 0.32390 0.32483 0.33755 0.34137 0.34333 0.35037 0.35351 0.35655 0.35981 0.36245 0.36749 0.37517 0.37909 0.38299 0.38597 0.38930 0.39614 0.39995 0.40690 0.41196 0.41631 0.41963 0.42947 0.43035 0.43419 0.44288 0.44496 0.45068 0.46405 0.47126 0.47895 0.48519 0.49483 0.50191 0.50807 0.52724 0.53180 0.53861 0.54497 0.55195 0.57704 0.60066 0.60546 0.61201 0.61528 0.62192 0.62675 0.64608 0.65197 0.65936 0.68869 0.69803 0.70293 0.70722 0.71860 0.72934 0.75499 0.77105 0.77155 0.78779 0.79637 0.81231 0.81375 0.82127 0.84143 0.85880 0.87504 0.87627 0.88464 0.88982 0.90357 0.91561 0.91772 0.92943 0.94184 0.94241 0.94627 0.96457 0.96566 0.98575 1.00079 1.01183 1.02753 1.03839 1.04450 1.05681 1.06394 1.06475 1.07917 1.08374 1.08528 1.08887 1.09971 1.10218 1.11367 1.14474 1.16771 1.20441 1.21989 1.23811 1.25479 1.27385 1.27661 1.30930 1.32908 1.35541 1.38925 1.43185 1.45183 1.47894 1.51062 1.65781 1.68428 1.72096 1.73555 1.76292 22.25789 22.30180 22.38071 22.39337 22.48934 22.49421 22.52917 22.56397 22.56693 22.56795 22.58086 22.61435 22.61643 22.64053 22.66052 22.70237 22.72112 22.76412 22.77631 31.45462 31.50955 41.50345 41.52207 41.53071 41.54126 41.56555</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="46">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="46">O O O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="46">-0.284113 -0.294217 -0.278122 -0.261801 -0.230959 -0.502672 -0.502739 0.489396 0.485936 0.242285 -0.446620 -0.327455 -0.320739 -0.356701 0.354907 -0.306203 -0.449764 0.273298 -0.409142 -0.295773 0.180505 -0.484221 0.247288 -0.257466 -0.657087 -0.665471 0.217182 0.309765 0.292000 0.270896 0.269647 0.291967 0.310761 0.217473 0.256904 0.303319 0.247139 0.247504 0.219095 0.234956 0.231046 0.217284 0.228404 0.224490 0.252033 0.215785</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="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">O O O O O N N C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.284113 -0.294217 -0.278122 -0.261801 -0.230959 -0.210673 -0.210772 0.489396 0.485936 0.242285 -0.229438 -0.017690 -0.049843 -0.087054 0.354907 0.004558 -0.232291 0.273298 -0.152237 0.007546 0.180505 0.010422 0.247288 0.196585 0.019647 0.026837</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">-3.85947790e-01 1.67473584e+00 4.91855381e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">5.23704179e+02 -4.69853317e+00 2.21761162e+02 -1.89375673e+00 -6.76098167e-03 1.13983196e+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">-0.0012 -0.0004 0.0009 2.7191 5.9508 9.3956 16.7839 20.9687 26.5344</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="132">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="132">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="132">10.4606 17.7787 26.4354 33.6342 34.5344 43.0523 53.1741 58.6334 79.1022 85.6978 86.8534 94.2202 119.1722 139.4788 157.0972 170.3070 187.9896 197.9957 226.8466 251.5387 288.5579 300.6736 314.3146 328.4282 353.0231 363.1461 366.0672 383.4636 414.3450 414.9805 427.5311 460.3688 480.8626 518.5687 530.7257 538.2639 545.0144 617.8213 624.4462 627.6587 639.0392 663.5337 679.2026 697.8929 719.7408 728.3989 751.5046 757.7248 767.7118 790.3778 805.1038 818.3195 827.6859 835.1658 842.5211 852.9455 859.3227 881.7514 885.5415 962.1532 973.2085 987.9347 996.4596 997.9371 1004.8862 1011.7428 1012.1105 1015.0060 1058.2952 1073.1761 1084.1672 1095.8304 1108.9325 1123.4416 1126.4471 1152.9795 1155.1557 1176.3423 1186.1786 1198.4981 1242.6899 1251.6717 1255.3612 1281.5753 1282.7888 1302.8737 1307.6508 1335.4644 1359.2119 1367.3966 1372.9428 1391.4211 1399.4031 1417.7510 1425.5269 1440.6346 1455.5750 1463.9216 1471.5953 1480.1123 1484.6463 1489.2469 1495.4821 1507.4412 1521.3527 1584.4396 1596.0648 1620.5975 1623.0078 1623.7927 1650.5659 1655.7283 2991.9264 2997.5647 3000.6819 3027.4542 3044.9629 3086.5852 3091.2005 3097.9448 3103.4285 3110.9454 3112.3510 3116.9610 3157.4168 3164.8271 3178.2591 3201.9294 3202.5004 3212.3757 3516.4211 3529.3420</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="132">3.1127 2.9116 4.7472 5.3245 4.8115 5.2878 3.0981 4.4883 5.3438 6.1139 4.6302 4.3477 4.4795 4.6880 5.5447 2.1071 3.6000 1.6478 1.3659 5.6003 3.5457 4.3068 4.0477 5.3904 6.2411 4.1915 5.4228 5.3052 2.9871 3.1053 3.9941 1.8414 4.7896 2.7233 2.6999 2.4984 6.2440 6.4747 1.1959 6.8142 6.1276 5.1414 4.2844 10.8432 3.6813 4.5383 3.9425 4.5313 7.0158 1.3398 3.4365 1.6754 1.3691 1.4343 3.5323 4.9408 1.4930 5.6995 1.4697 1.3217 1.3640 1.3140 4.7426 3.8812 2.9483 1.3759 2.0903 2.3141 4.3790 2.9305 1.6085 2.1515 2.7561 1.3679 1.3496 2.1414 1.7269 2.5629 1.1765 1.3645 1.1727 2.5590 2.8771 1.1754 1.7545 1.4616 1.4361 1.7486 1.3152 4.6107 5.7826 1.2361 1.2135 4.1798 4.5538 1.0861 1.1033 1.0434 1.0392 1.0549 1.0544 2.2765 2.2346 2.2910 2.7659 5.3916 5.5778 7.9615 6.6538 6.3008 9.4704 3.9863 1.0362 1.0548 1.0424 1.0590 1.0985 1.0975 1.1035 1.1004 1.1004 1.0903 1.0911 1.1056 1.0911 1.0910 1.0942 1.0947 1.0948 1.0942 1.0766 1.0756</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="132">0.0002 0.0005 0.0020 0.0035 0.0034 0.0058 0.0052 0.0091 0.0197 0.0265 0.0206 0.0227 0.0375 0.0537 0.0806 0.0360 0.0750 0.0381 0.0414 0.2088 0.1739 0.2294 0.2356 0.3426 0.4583 0.3257 0.4282 0.4596 0.3021 0.3151 0.4301 0.2299 0.6525 0.4315 0.4481 0.4265 1.0928 1.4561 0.2747 1.5816 1.4743 1.3337 1.1645 3.1116 1.1236 1.4187 1.3119 1.5328 2.4363 0.4931 1.3124 0.6610 0.5526 0.5894 1.4773 2.1178 0.6496 2.6108 0.6791 0.7209 0.7612 0.7556 2.7745 2.2773 1.7541 0.8298 1.2616 1.4046 2.8896 1.9885 1.1140 1.5222 1.9969 1.0172 1.0090 1.6772 1.3577 2.0895 0.9753 1.1548 1.0670 2.3621 2.6714 1.1375 1.7010 1.4618 1.4468 1.8374 1.4316 5.0793 6.4221 1.4100 1.4002 4.9500 5.4523 1.3281 1.3772 1.3175 1.3260 1.3617 1.3693 2.9748 2.9445 3.0673 3.7718 7.9748 8.3717 12.3196 10.3267 9.7883 15.2014 6.4388 5.4651 5.5843 5.5297 5.7190 6.0010 6.1607 6.2127 6.2220 6.2443 6.2169 6.2272 6.3287 6.4087 6.4386 6.5123 6.6125 6.6158 6.6526 7.8437 7.8939</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="132">0.3250 1.6557 0.9793 0.7771 0.2181 3.9263 0.8142 1.1955 6.7937 4.8694 0.7823 0.8846 0.9596 0.2724 0.4862 0.1520 3.6473 0.6339 5.7085 1.8199 1.0515 0.6844 2.8918 51.8188 7.4550 1.9296 2.7266 1.1890 0.0193 0.0542 5.3462 0.2453 3.4254 46.1463 0.9611 3.6050 1.1357 1.2113 116.4821 5.8463 0.1682 1.3930 38.5995 18.1646 0.0830 10.1968 3.9622 15.0011 1.8869 15.3936 2.9418 0.2454 26.7412 39.9135 5.7059 24.6803 77.2849 0.1897 55.6387 0.8026 0.0402 1.8662 2.1225 21.8578 4.3176 11.9676 112.0348 4.1600 579.1263 261.3537 0.0470 36.9488 625.0455 99.8772 16.9637 422.2919 9.2522 354.2729 90.2049 134.1074 0.8341 182.4917 405.1716 4.0955 40.4650 5.8636 76.7881 55.6642 8.4798 15.9562 619.4598 22.4449 21.4394 22.4568 34.2794 28.6797 41.8635 15.0635 12.9911 37.1904 24.8681 261.6357 4.8466 1385.4582 0.9525 135.8209 20.1474 256.3272 137.4094 29.1625 188.8738 103.3810 26.2805 34.6902 14.1911 43.1988 3.7603 44.2911 2.0970 29.9699 31.4888 21.4851 21.7071 33.3927 1.4834 3.2618 2.2738 7.9171 6.5274 2.8618 5.1562 19.0131</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="46">8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        z3="0.400207"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.425131"
                        y3="-2.343319"
                        z3="-0.102531"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.616947"
                        y3="1.793537"
                        z3="0.417478"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-8.805275"
                        y3="-1.588427"
                        z3="-0.803968"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-8.6928"
                        y3="-1.899637"
                        z3="0.926993"/>
                  <atom elementType="H"
                        id="a39"
                        x3="9.512393"
                        y3="1.349534"
                        z3="-0.795408"/>
                  <atom elementType="H"
                        id="a40"
                        x3="9.250767"
                        y3="-0.419832"
                        z3="-1.073694"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-10.355878"
                        y3="0.407349"
                        z3="-0.349189"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-11.028327"
                        y3="-1.120257"
                        z3="0.302245"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-10.259662"
                        y3="0.072504"
                        z3="1.394874"/>
                  <atom elementType="H"
                        id="a44"
                        x3="9.454646"
                        y3="0.92209"
                        z3="1.720334"/>
                  <atom elementType="H"
                        id="a45"
                        x3="9.243699"
                        y3="-0.832955"
                        z3="1.403686"/>
                  <atom elementType="H"
                        id="a46"
                        x3="10.765296"
                        y3="-0.01477"
                        z3="0.939009"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">336.21369999999973</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H20N2O5/c1-3-17(22)26-16-11-9-15(10-12-16)21-19(24)20-14-7-5-13(6-8-14)18(23)25-4-2/h5-12,20-21H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,26,22,24,13,14,11,12,16,17,19,20,10,8,9,15,23,21,18,6,7,5,4,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1,24.1/rA:46OOO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;;s8;s8;s10s11;s10s12;s1;s9;s9;s3s6s7;s15s16;s15s17;s2s4s10;;s1s5s22;s2;s22;s24;s11;s12;s6;s13;s14;s7;s16;s17;s19;s20;s22;s22;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
