<?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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000260319</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-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.52525"
                        y3="-0.52494"
                        z3="1.39982"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.30115"
                        y3="-0.56823"
                        z3="-1.89459"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.69251"
                        y3="1.01222"
                        z3="0.96467"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.81776"
                        y3="-1.68807"
                        z3="2.08307"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.91443"
                        y3="1.45343"
                        z3="-0.48816"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-3.95088"
                        y3="0.20737"
                        z3="-1.17817"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.59096"
                        y3="-0.75817"
                        z3="0.35285"/>
                  <atom elementType="N"
                        id="a8"
                        x3="3.87096"
                        y3="-0.09871"
                        z3="0.78699"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-5.13153"
                        y3="2.05538"
                        z3="-0.41521"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.58795"
                        y3="-1.22313"
                        z3="-0.65294"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.36405"
                        y3="-1.48479"
                        z3="0.80242"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.39508"
                        y3="-2.14248"
                        z3="-0.35762"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.58592"
                        y3="-0.15601"
                        z3="0.47855"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.85362"
                        y3="-0.11921"
                        z3="1.33236"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.55253"
                        y3="0.15307"
                        z3="-0.72229"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.77051"
                        y3="-0.89814"
                        z3="1.15825"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.62652"
                        y3="0.90972"
                        z3="-1.06293"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.88518"
                        y3="0.83981"
                        z3="-0.3082"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.59203"
                        y3="1.85965"
                        z3="-2.21133"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.23813"
                        y3="1.01202"
                        z3="-0.30882"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.55471"
                        y3="-1.75993"
                        z3="-0.74507"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.64035"
                        y3="-2.16746"
                        z3="1.64847"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.72484"
                        y3="-3.16054"
                        z3="-0.08249"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.22741"
                        y3="-2.27198"
                        z3="-1.26888"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.33524"
                        y3="0.85492"
                        z3="0.08427"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.61939"
                        y3="0.12796"
                        z3="2.39151"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.45802"
                        y3="-1.03924"
                        z3="1.27863"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.14021"
                        y3="-0.17597"
                        z3="-2.25777"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.60119"
                        y3="0.20149"
                        z3="-1.28464"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.72684"
                        y3="-0.19437"
                        z3="1.3536"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.06164"
                        y3="2.78583"
                        z3="-1.94574"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.09911"
                        y3="1.42786"
                        z3="-3.09239"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.60981"
                        y3="2.15487"
                        z3="-2.52001"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.29019"
                        y3="2.69588"
                        z3="0.34749"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.57655"
                        y3="2.2488"
                        z3="-1.3003"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
               </bondArray>
               <formula concise="C11H15N3O6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">270.13419999999985</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/C11H15N3O6/c1-5-3-14(11(18)13-9(5)16)8-2-6(15)7(20-8)4-19-10(12)17/h3,6-8,13,15H,2,4,12H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,12,15,14,17,10,13,11,18,20,16,9,8,7,2,5,6,4,3,1/CRV:3.3,5.3,9.3,10.3,11.3,16.1,17.1,18.1/rA:35OOOO1O1O1NNNCCCCCC3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;;;;;;s2;s1s7;s10s11;s1s10;s3s13;s7;s4s7s8;s15;s5s8s17;s17;s3s6s9;s10;s11;s12;s12;s13;s14;s14;s2;s15;s8;s19;s19;s19;s9;s9;/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-27241.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=000260319.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">000260319</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">16 16 16 16 16 16 14 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="35">0 0 0 0 0 0 2 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 1 2 2 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 17 17 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">11 13 10 28 14 20 16 18 20 11 15 16 16 18 30 20 34 35 12 13 21 12 22 23 24 14 25 26 27 17 29 18 19 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.4384 1.4525 1.4328 0.9949 1.4557 1.3855 1.2172 1.2117 1.2189 1.4951 1.4099 1.4351 1.4099 1.4424 1.0309 1.3777 1.0085 1.0094 1.5347 1.5553 1.1096 1.5344 1.1217 1.1049 1.1112 1.5289 1.1137 1.1125 1.1021 1.3572 1.1062 1.4693 1.4908 1.0998 1.098 1.1038</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="63">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">11 10 14 11 11 15 16 16 18 20 20 34 2 2 2 12 12 13 1 1 1 7 7 12 10 10 10 11 11 23 1 1 1 10 10 14 3 3 3 13 13 26 7 7 17 4 4 7 15 15 18 5 5 8 17 17 17 31 31 32 3 3 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">1 2 3 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">13 28 20 15 16 16 18 30 30 34 35 35 12 13 21 13 21 21 7 12 22 12 22 22 11 23 24 23 24 24 10 14 25 14 25 25 13 26 27 26 27 27 17 29 29 7 8 8 18 19 19 8 17 17 31 32 33 32 33 33 6 9 9</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="63">110.9488 109.133 117.323 121.4021 117.2784 120.8908 125.209 116.7859 118.0034 121.64 119.9162 118.1691 106.5584 108.4562 108.879 105.6642 113.7887 113.1696 107.9339 107.1053 104.1912 112.7653 108.69 115.5452 105.8574 111.5852 110.3305 110.7523 113.1282 105.3088 106.7443 104.9156 106.9025 114.9426 111.4407 111.2542 110.8236 100.9008 108.6922 111.25 114.0422 110.3241 122.0158 116.066 121.9083 121.4406 122.5302 116.0033 121.4964 122.0247 116.4777 116.7852 128.849 114.365 111.2063 112.2058 111.3787 107.9641 106.6766 107.141 124.2546 109.041 126.7038</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="90">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="90">13 13 13 11 11 11 28 28 28 20 20 20 14 14 15 15 15 16 16 16 11 11 16 16 11 11 15 15 18 18 30 30 16 16 30 30 34 34 35 35 2 2 2 13 13 13 21 21 21 2 2 2 12 12 12 21 21 21 1 1 1 7 7 7 22 22 22 1 1 1 10 10 10 25 25 25 7 7 29 29 15 15 19 19 15 15 15 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="90">1 1 1 1 1 1 2 2 2 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="90">11 11 11 13 13 13 10 10 10 14 14 14 20 20 11 11 11 11 11 11 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="90">7 12 22 10 14 25 12 13 21 13 26 27 6 9 1 12 22 1 12 22 17 29 17 29 4 8 4 8 4 7 4 7 5 17 5 17 3 6 3 6 11 23 24 11 23 24 11 23 24 1 14 25 1 14 25 1 14 25 10 23 24 10 23 24 10 23 24 3 26 27 3 26 27 3 26 27 18 19 18 19 5 8 5 8 31 32 33 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="90">101.3577 -20.3201 -143.222 15.4044 137.8079 -103.9612 163.5563 -83.104 40.4348 65.0752 -177.0113 -60.9989 -8.0422 172.2098 -68.935 49.1697 178.6379 103.6137 -138.2816 -8.8134 173.8512 -7.2703 1.5702 -179.5514 7.9134 -173.891 -179.4976 -1.302 179.0552 0.8812 -1.4256 -179.5996 179.6825 -0.6076 0.1687 179.8786 1.7157 -178.0245 175.5841 -4.1561 107.8304 -131.6052 -14.9011 -7.4082 113.1562 -130.1397 -132.1711 -11.6067 105.0974 -118.1374 125.9903 -1.7561 -4.2073 -120.0797 112.174 120.9403 5.068 -122.6784 16.677 -104.4277 137.6123 -101.9126 136.9827 19.0227 132.232 11.1273 -106.8326 139.5128 28.1059 -97.4539 -103.57 145.0231 19.4633 24.2703 -87.1366 147.3036 -1.2887 179.1438 179.8981 0.3306 -179.5604 0.7722 0.03 -179.6375 77.9831 -43.0618 -163.1715 -101.6049 137.3501 17.2404</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="90">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">199</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">210</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">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 11325 NPrTT= 58435 LenC2= 9865 LenP2D= 31869.</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= 230 RedAO= T EigKep= 1.29D-03 NBF= 230</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230</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 18 out of a maximum of 199</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="99">0.00093 0.00272 0.00478 0.00608 0.00866 0.00962 0.01115 0.01207 0.01320 0.01413 0.01465 0.01527 0.01739 0.01900 0.01963 0.02049 0.02535 0.03161 0.03461 0.04091 0.04160 0.04349 0.04613 0.04672 0.05243 0.05648 0.05736 0.06006 0.06371 0.06831 0.07106 0.07233 0.07241 0.07423 0.08451 0.08593 0.09022 0.11853 0.13361 0.15020 0.15447 0.15735 0.15917 0.15982 0.16008 0.16018 0.16209 0.16602 0.17294 0.17687 0.19435 0.20863 0.22857 0.23257 0.23711 0.24649 0.24907 0.25013 0.25092 0.25306 0.25507 0.26406 0.27861 0.29146 0.29375 0.30767 0.31492 0.32200 0.32355 0.32506 0.32634 0.32874 0.33073 0.33137 0.33260 0.33532 0.33594 0.33800 0.33875 0.34041 0.35183 0.36951 0.37327 0.38524 0.39321 0.41514 0.42589 0.42727 0.43481 0.46086 0.46224 0.47749 0.48715 0.49591 0.52155 0.80715 0.83586 0.97223 0.98898</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.63779699D-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">0.00130581 0.00000235 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000219 0.00000051 0.00000051</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="189">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="189">2.79437 2.80617 2.76288 1.89075 2.81270 2.63973 2.38400 2.39244 2.39009 2.80561 2.65317 2.68946 2.64705 2.69550 1.93722 2.58979 1.92316 1.92092 2.93015 2.96159 2.09206 2.92028 2.07656 2.08191 2.08074 2.90731 2.09848 2.07884 2.08823 2.59950 2.07368 2.77788 2.85163 2.08866 2.08488 2.08851 1.87568 1.84442 2.04134 2.13157 2.02957 2.11964 2.23916 2.01324 2.03079 2.10095 2.07451 2.10769 1.91118 1.94800 1.91214 1.82887 1.93599 1.92661 1.95086 1.82303 1.83697 1.99736 1.84276 2.00864 1.85072 1.92741 1.93362 1.88279 1.98307 1.88577 1.84952 1.86210 1.90707 2.03899 1.89312 1.90914 1.97792 1.80031 1.89365 1.91121 1.95188 1.92296 2.15391 2.01767 2.11153 2.15556 2.14235 1.98524 2.07698 2.14703 2.05918 2.09539 2.19650 1.99127 1.93290 1.94224 1.93266 1.90115 1.85463 1.89774 2.17699 1.92167 2.18451 1.56174 -0.60713 -2.72957 0.50830 2.69273 -1.52822 3.14073 -1.12546 1.01384 1.10042 -3.11798 -1.07855 -0.09411 3.05234 -1.43549 0.63226 2.85941 1.63270 -2.58273 -0.35559 3.05524 -0.09950 -0.00920 3.11925 0.09501 -3.05638 -3.11945 0.01235 3.13213 0.00025 -0.00820 -3.14008 3.13412 -0.01506 -0.00875 3.12526 -0.01939 3.12709 3.11344 -0.02327 1.93288 -2.31506 -0.22639 -0.15876 1.87648 -2.31803 -2.23779 -0.20255 1.88612 -2.26784 1.94450 -0.22193 -0.20098 -2.27183 1.84492 1.88436 -0.18649 -2.35293 0.46325 -1.60180 2.59122 -1.67553 2.54260 0.45244 2.46814 0.40308 -1.68708 2.31431 0.31494 -1.82169 -1.90482 2.37899 0.24236 0.25343 -1.74594 2.40062 -0.00710 3.13188 -3.13486 0.00412 -3.13193 0.01776 0.01215 -3.12134 2.11913 0.00171 -2.11123 -1.02505 3.14071 1.02778</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="189">-0.00004 0.00006 0.00000 0.00000 -0.00006 -0.00003 -0.00003 -0.00005 0.00003 0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00003 -0.00001 0.00003 -0.00003 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="189">-0.00006 0.00013 0.00007 -0.00004 -0.00009 -0.00011 0.00001 0.00004 0.00001 -0.00001 0.00008 -0.00003 0.00002 -0.00007 0.00001 0.00003 0.00002 0.00001 -0.00004 -0.00005 -0.00001 0.00005 -0.00004 0.00003 -0.00002 -0.00005 -0.00001 -0.00004 0.00002 -0.00002 -0.00003 0.00009 0.00006 0.00003 0.00003 -0.00001 -0.00019 -0.00023 -0.00001 0.00009 -0.00009 0.00002 0.00005 -0.00010 0.00006 0.00004 -0.00003 -0.00001 -0.00011 -0.00006 0.00018 0.00003 -0.00009 0.00002 -0.00001 -0.00004 0.00006 -0.00001 0.00007 -0.00005 -0.00011 -0.00003 0.00002 0.00000 0.00013 -0.00001 -0.00009 0.00000 -0.00004 0.00019 -0.00025 0.00017 0.00018 0.00011 -0.00009 -0.00002 -0.00014 -0.00003 -0.00002 -0.00005 0.00007 0.00004 -0.00001 -0.00003 0.00000 -0.00005 0.00005 0.00001 0.00002 -0.00002 0.00000 0.00005 -0.00008 -0.00005 0.00000 0.00008 0.00004 0.00000 -0.00004 -0.00063 -0.00057 -0.00053 0.00052 0.00070 0.00089 0.00096 0.00090 0.00102 -0.00079 -0.00065 -0.00067 0.00043 0.00042 -0.00066 -0.00074 -0.00076 -0.00029 -0.00036 -0.00039 0.00053 0.00057 0.00015 0.00018 -0.00061 -0.00039 -0.00024 -0.00002 -0.00001 -0.00024 0.00008 -0.00015 -0.00030 0.00033 -0.00039 0.00024 0.00033 0.00032 0.00059 0.00058 -0.00016 -0.00025 -0.00027 -0.00005 -0.00014 -0.00016 -0.00006 -0.00014 -0.00016 -0.00014 -0.00019 -0.00035 -0.00028 -0.00033 -0.00049 -0.00035 -0.00040 -0.00057 0.00040 0.00050 0.00043 0.00046 0.00056 0.00049 0.00042 0.00052 0.00045 0.00009 -0.00014 0.00000 0.00010 -0.00014 0.00001 0.00005 -0.00019 -0.00004 -0.00004 -0.00004 -0.00008 -0.00007 0.00050 -0.00017 0.00050 -0.00017 -0.00164 -0.00160 -0.00168 -0.00163 -0.00160 -0.00168</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="189">-0.00023 0.00020 0.00008 0.00005 -0.00016 -0.00007 -0.00004 -0.00008 -0.00002 0.00009 -0.00001 -0.00006 0.00006 -0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00003 0.00000 -0.00003 0.00004 -0.00002 0.00003 -0.00004 -0.00002 0.00003 0.00002 0.00000 0.00004 -0.00001 0.00004 -0.00002 -0.00003 -0.00001 0.00003 0.00001 0.00030 0.00008 -0.00007 -0.00002 0.00002 -0.00006 0.00005 0.00003 -0.00004 0.00001 -0.00001 0.00002 -0.00023 0.00001 0.00015 0.00008 0.00001 0.00007 0.00004 0.00000 -0.00004 -0.00007 0.00002 0.00003 -0.00002 -0.00010 0.00004 0.00002 -0.00002 -0.00026 -0.00010 0.00004 0.00017 0.00014 0.00005 -0.00010 0.00016 -0.00012 0.00010 -0.00011 0.00001 -0.00003 0.00003 0.00005 -0.00005 0.00001 0.00003 -0.00002 -0.00001 0.00002 0.00002 -0.00004 0.00006 0.00004 -0.00013 -0.00006 0.00013 -0.00004 0.00005 0.00000 -0.00005 0.00019 0.00014 0.00017 -0.00017 -0.00028 -0.00031 -0.00071 -0.00070 -0.00074 -0.00098 -0.00116 -0.00127 0.00151 0.00090 0.00058 0.00067 0.00055 0.00053 0.00062 0.00050 -0.00014 0.00017 -0.00008 0.00023 -0.00079 0.00047 -0.00084 0.00042 0.00063 -0.00062 0.00066 -0.00059 0.00041 0.00042 0.00038 0.00039 0.00062 0.00000 0.00075 0.00014 -0.00001 -0.00009 -0.00006 -0.00003 -0.00011 -0.00008 -0.00020 -0.00029 -0.00026 0.00014 0.00046 0.00010 0.00014 0.00046 0.00010 0.00037 0.00069 0.00032 -0.00004 -0.00004 -0.00003 -0.00009 -0.00009 -0.00008 0.00002 0.00002 0.00003 0.00030 0.00047 0.00063 0.00011 0.00028 0.00044 0.00049 0.00066 0.00082 -0.00014 0.00003 -0.00046 -0.00029 0.00001 -0.00001 -0.00016 -0.00017 -0.00280 -0.00280 -0.00269 -0.00263 -0.00263 -0.00252</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="189">-0.00029 0.00033 0.00016 0.00001 -0.00025 -0.00018 -0.00004 -0.00004 0.00000 0.00009 0.00007 -0.00009 0.00008 -0.00009 0.00002 0.00004 0.00000 0.00000 -0.00007 -0.00008 -0.00001 0.00002 0.00000 0.00001 0.00001 -0.00010 -0.00002 -0.00002 0.00004 -0.00002 0.00001 0.00008 0.00010 0.00001 0.00001 -0.00003 -0.00015 -0.00022 0.00029 0.00018 -0.00016 0.00000 0.00006 -0.00017 0.00010 0.00006 -0.00007 0.00000 -0.00011 -0.00005 -0.00004 0.00004 0.00006 0.00011 -0.00001 0.00003 0.00010 -0.00002 0.00003 -0.00012 -0.00009 0.00000 0.00000 -0.00010 0.00018 0.00001 -0.00011 -0.00026 -0.00014 0.00023 -0.00008 0.00031 0.00023 0.00001 0.00007 -0.00013 -0.00004 -0.00014 -0.00002 -0.00008 0.00010 0.00009 -0.00006 -0.00002 0.00003 -0.00006 0.00003 0.00003 0.00004 -0.00006 0.00006 0.00008 -0.00021 -0.00011 0.00013 0.00004 0.00009 0.00000 -0.00009 -0.00044 -0.00043 -0.00036 0.00035 0.00042 0.00057 0.00025 0.00020 0.00027 -0.00177 -0.00181 -0.00194 0.00194 0.00132 -0.00008 -0.00006 -0.00021 0.00024 0.00025 0.00011 0.00040 0.00073 0.00007 0.00041 -0.00140 0.00008 -0.00108 0.00040 0.00062 -0.00085 0.00074 -0.00074 0.00011 0.00075 -0.00001 0.00063 0.00094 0.00032 0.00134 0.00072 -0.00017 -0.00034 -0.00033 -0.00008 -0.00025 -0.00024 -0.00026 -0.00043 -0.00042 0.00000 0.00027 -0.00026 -0.00014 0.00013 -0.00040 0.00001 0.00028 -0.00024 0.00036 0.00046 0.00041 0.00036 0.00046 0.00041 0.00044 0.00053 0.00048 0.00039 0.00033 0.00063 0.00021 0.00015 0.00044 0.00054 0.00048 0.00078 -0.00019 -0.00001 -0.00054 -0.00036 0.00051 -0.00018 0.00034 -0.00034 -0.00444 -0.00440 -0.00437 -0.00427 -0.00423 -0.00419</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="189">2.79408 2.80649 2.76304 1.89076 2.81245 2.63955 2.38396 2.39240 2.39009 2.80569 2.65324 2.68937 2.64713 2.69540 1.93725 2.58983 1.92316 1.92092 2.93008 2.96151 2.09205 2.92030 2.07656 2.08192 2.08075 2.90722 2.09845 2.07882 2.08826 2.59948 2.07369 2.77796 2.85173 2.08867 2.08488 2.08849 1.87553 1.84420 2.04163 2.13175 2.02941 2.11964 2.23922 2.01307 2.03090 2.10102 2.07444 2.10769 1.91106 1.94796 1.91209 1.82890 1.93605 1.92671 1.95085 1.82306 1.83707 1.99734 1.84279 2.00852 1.85063 1.92741 1.93362 1.88269 1.98325 1.88578 1.84941 1.86184 1.90693 2.03922 1.89304 1.90946 1.97816 1.80031 1.89372 1.91108 1.95184 1.92281 2.15389 2.01759 2.11163 2.15565 2.14228 1.98522 2.07701 2.14696 2.05921 2.09541 2.19654 1.99121 1.93296 1.94233 1.93245 1.90104 1.85476 1.89778 2.17708 1.92168 2.18442 1.56130 -0.60756 -2.72993 0.50865 2.69315 -1.52765 3.14099 -1.12526 1.01411 1.09866 -3.11979 -1.08048 -0.09217 3.05366 -1.43557 0.63220 2.85921 1.63294 -2.58248 -0.35548 3.05564 -0.09877 -0.00912 3.11965 0.09360 -3.05630 -3.12053 0.01275 3.13275 -0.00060 -0.00746 -3.14081 3.13422 -0.01431 -0.00876 3.12589 -0.01845 3.12741 3.11477 -0.02255 1.93271 -2.31540 -0.22672 -0.15884 1.87623 -2.31827 -2.23805 -0.20298 1.88570 -2.26783 1.94477 -0.22219 -0.20112 -2.27170 1.84452 1.88437 -0.18621 -2.35317 0.46361 -1.60134 2.59163 -1.67517 2.54306 0.45285 2.46858 0.40362 -1.68660 2.31470 0.31527 -1.82106 -1.90462 2.37914 0.24280 0.25397 -1.74546 2.40139 -0.00728 3.13187 -3.13540 0.00376 -3.13142 0.01759 0.01249 -3.12169 2.11469 -0.00269 -2.11559 -1.02932 3.13648 1.02358</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000064 0.000013 0.009747 0.001306</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">-2.988711e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 1 2 2 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 17 17 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">11 13 10 28 14 20 16 18 20 11 15 16 16 18 30 20 34 35 12 13 21 12 22 23 24 14 25 26 27 17 29 18 19 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.4787 1.485 1.4621 1.0005 1.4884 1.3969 1.2616 1.266 1.2648 1.4847 1.404 1.4232 1.4008 1.4264 1.0251 1.3705 1.0177 1.0165 1.5506 1.5672 1.1071 1.5453 1.0989 1.1017 1.1011 1.5385 1.1105 1.1001 1.105 1.3756 1.0973 1.47 1.509 1.1053 1.1033 1.1052</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="63">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">11 10 14 11 11 15 16 16 18 20 20 34 2 2 2 12 12 13 1 1 1 7 7 12 10 10 10 11 11 23 1 1 1 10 10 14 3 3 3 13 13 26 7 7 17 4 4 7 15 15 18 5 5 8 17 17 17 31 31 32 3 3 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">1 2 3 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">13 28 20 15 16 16 18 30 30 34 35 35 12 13 21 13 21 21 7 12 22 12 22 22 11 23 24 23 24 24 10 14 25 14 25 25 13 26 27 26 27 27 17 29 29 7 8 8 18 19 19 8 17 17 31 32 33 32 33 33 6 9 9</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="63">107.4685 105.6773 116.96 122.1302 116.2858 121.4465 128.2942 115.3499 116.3559 120.3757 118.8607 120.7617 109.5023 111.6124 109.5573 104.7864 110.9241 110.3863 111.7761 104.452 105.2505 114.4402 105.5822 115.0868 106.0385 110.4322 110.7883 107.8761 113.6217 108.0466 105.97 106.6904 109.2673 116.8254 108.4679 109.3858 113.3267 103.1499 108.4984 109.5045 111.8343 110.1772 123.4099 115.604 120.9817 123.5046 122.7473 113.7456 119.0021 123.0155 117.9822 120.0569 125.8503 114.0912 110.7469 111.2824 110.7332 108.9276 106.2623 108.7325 124.7322 110.1037 125.1635</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="89">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">13 13 13 11 11 11 28 28 28 20 20 20 14 14 15 15 15 16 16 16 11 11 16 16 11 11 15 15 18 18 30 30 16 16 30 30 34 34 35 35 2 2 2 13 13 13 21 21 21 2 2 2 12 12 12 21 21 21 1 1 1 7 7 7 22 22 22 1 1 1 10 10 10 25 25 25 7 7 29 29 15 15 19 19 15 15 15 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">1 1 1 1 1 1 2 2 2 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">11 11 11 13 13 13 10 10 10 14 14 14 20 20 11 11 11 11 11 11 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="89">7 12 22 10 14 25 12 13 21 13 26 27 6 9 1 12 22 1 12 22 17 29 17 29 4 8 4 8 4 7 4 7 5 17 5 17 3 6 3 6 11 23 24 11 23 24 11 23 24 1 14 25 1 14 25 1 14 25 10 23 24 10 23 24 10 23 24 3 26 27 3 26 27 3 26 27 18 19 18 19 5 8 5 8 31 32 33 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="89">89.4813 -34.7859 -156.3931 29.1235 154.2819 -87.5608 179.9509 -64.4841 58.0887 63.0496 -178.6472 -61.7961 -5.3923 174.8863 -82.2474 36.2261 163.8323 93.5467 -147.9798 -20.3736 175.0526 -5.7009 -0.5269 178.7197 5.4435 -175.1178 -178.7313 0.7074 179.4578 0.0143 -0.4696 -179.9131 179.5717 -0.8628 -0.5015 179.064 -1.111 179.169 178.3868 -1.3332 110.7458 -132.6434 -12.9712 -9.0962 107.5146 -132.8132 -128.2161 -11.6053 108.067 -129.9374 111.4117 -12.7159 -11.5154 -130.1663 105.7061 107.9657 -10.6851 -134.8127 26.5425 -91.7765 148.466 -96.0008 145.6801 25.9227 141.414 23.0949 -96.6625 132.6002 18.0447 -104.3753 -109.1384 136.3061 13.8861 14.5207 -100.0348 137.5452 -0.4066 179.4434 -179.6141 0.236 -179.4462 1.0178 0.6962 -178.8398 121.4174 0.098 -120.9643 -58.7311 179.9495</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.525252"
                                 y3="-0.524937"
                                 z3="1.399815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.301152"
                                 y3="-0.568228"
                                 z3="-1.894587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.69251"
                                 y3="1.012223"
                                 z3="0.964673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.817764"
                                 y3="-1.688072"
                                 z3="2.083072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.914431"
                                 y3="1.453429"
                                 z3="-0.488164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-3.950882"
                                 y3="0.207369"
                                 z3="-1.178172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.590959"
                                 y3="-0.758167"
                                 z3="0.352849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="3.870957"
                                 y3="-0.098714"
                                 z3="0.78699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-5.131529"
                                 y3="2.055383"
                                 z3="-0.415206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.587946"
                                 y3="-1.22313"
                                 z3="-0.652943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.364049"
                                 y3="-1.484788"
                                 z3="0.802422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.39508"
                                 y3="-2.142484"
                                 z3="-0.357617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.585916"
                                 y3="-0.156008"
                                 z3="0.478552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.853617"
                                 y3="-0.119209"
                                 z3="1.332357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.552527"
                                 y3="0.153073"
                                 z3="-0.722286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.770511"
                                 y3="-0.898144"
                                 z3="1.158248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.626519"
                                 y3="0.909719"
                                 z3="-1.062926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.885176"
                                 y3="0.839808"
                                 z3="-0.308198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.592031"
                                 y3="1.859648"
                                 z3="-2.211331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.238135"
                                 y3="1.012015"
                                 z3="-0.30882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.554706"
                                 y3="-1.759929"
                                 z3="-0.74507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.640348"
                                 y3="-2.167459"
                                 z3="1.648471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.724842"
                                 y3="-3.160542"
                                 z3="-0.082494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.227414"
                                 y3="-2.271977"
                                 z3="-1.268876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.335243"
                                 y3="0.854919"
                                 z3="0.084266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.619392"
                                 y3="0.12796"
                                 z3="2.391509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.458019"
                                 y3="-1.039238"
                                 z3="1.278627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.140207"
                                 y3="-0.175971"
                                 z3="-2.257773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.601189"
                                 y3="0.201491"
                                 z3="-1.284638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.726839"
                                 y3="-0.194374"
                                 z3="1.353596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.061641"
                                 y3="2.785825"
                                 z3="-1.945742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.099109"
                                 y3="1.427862"
                                 z3="-3.092387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.609806"
                                 y3="2.154869"
                                 z3="-2.520006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.290187"
                                 y3="2.695877"
                                 z3="0.347486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.576555"
                                 y3="2.248803"
                                 z3="-1.300297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                        </bondArray>
                        <formula concise="C11H15N3O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">270.13419999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H15N3O6/c1-5-3-14(11(18)13-9(5)16)8-2-6(15)7(20-8)4-19-10(12)17/h3,6-8,13,15H,2,4,12H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,12,15,14,17,10,13,11,18,20,16,9,8,7,2,5,6,4,3,1/CRV:3.3,5.3,9.3,10.3,11.3,16.1,17.1,18.1/rA:35OOOO1O1O1NNNCCCCCC3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;;;;;;s2;s1s7;s10s11;s1s10;s3s13;s7;s4s7s8;s15;s5s8s17;s17;s3s6s9;s10;s11;s12;s12;s13;s14;s14;s2;s15;s8;s19;s19;s19;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 3.384816 0.000000 3.547356 4.048677 0.000000 3.604924 5.834491 7.136251 0.000000 6.088395 6.685701 8.739842 4.569059 0.000000 4.349394 2.852345 2.303547 7.748740 8.979006 0.000000 2.372527 3.667608 5.605681 2.315911 4.079697 5.829947 0.000000 4.459134 5.844828 7.646685 2.305451 2.263626 8.070732 2.412830 0.000000 5.583023 4.872750 2.250117 9.134884 10.064243 2.321896 7.327879 9.334354 0.000000 2.414665 1.432769 3.470256 5.206941 7.033635 2.811700 3.366489 5.756504 4.833440 0.000000 1.438419 3.299520 4.766242 2.775267 5.568187 5.040315 1.495126 3.770921 6.649572 2.448844 0.000000 2.392064 2.379396 4.751176 4.060273 6.413933 4.340374 2.522984 4.866846 6.329246 1.534718 1.534448 0.000000 1.452530 2.425449 2.457400 4.930933 6.766043 2.910299 3.235882 5.465883 4.273222 1.555325 2.381787 2.462388 0.000000 2.364413 3.609007 1.455703 5.932071 8.132039 2.759239 4.595863 6.746684 3.601626 2.600381 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="230">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="230">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="230">1.13236 0.85933 0.94461 0.90676 1.07723 1.19258 1.16264 0.25768 0.34871 0.36552 1.13227 0.85955 0.93647 0.91244 1.14279 1.24278 1.08190 0.38934 0.45338 0.33055 1.13231 0.85940 0.94709 0.86374 1.19143 1.16027 1.09988 0.37643 0.36261 0.26066 1.13242 0.85928 0.96817 0.83662 1.27480 1.07649 1.07005 0.42825 0.31456 0.28045 1.13242 0.85925 0.97041 0.83280 1.10519 1.10718 1.20519 0.24661 0.34309 0.41190 1.13238 0.85934 0.96298 0.83326 1.16921 1.11577 1.15111 0.41088 0.31875 0.32568 1.15922 0.83099 0.82635 0.71287 0.97333 1.07257 1.03361 0.12077 0.28328 0.17402 1.15924 0.83102 0.83191 0.74068 0.99039 1.06408 1.04723 0.22427 0.27474 0.26900 1.15905 0.83139 0.82339 0.70934 1.09783 1.04251 1.02499 0.38371 0.30012 0.24155 1.17444 0.81406 0.74974 0.54493 0.94291 0.85129 0.76124 0.19568 0.05505 0.04102 1.17449 0.81400 0.75300 0.56149 0.77088 0.82396 0.92700 0.00558 0.08335 0.17355 1.17422 0.81413 0.72358 0.65571 0.87610 0.91192 0.90689 0.10636 0.19008 0.16912 1.17446 0.81392 0.75250 0.53671 0.79127 0.93428 0.83291 -0.01038 0.13270 0.04719 1.17442 0.81405 0.75064 0.65622 0.84463 0.80448 0.94200 0.10279 0.12306 0.18140 1.17439 0.81396 0.76274 0.50209 0.97930 0.80287 0.81133 0.10865 0.08707 0.12272 1.17441 0.81435 0.79336 0.12158 0.84886 0.83371 0.84140 0.15372 0.09977 0.09718 1.17425 0.81402 0.74373 0.43005 0.88497 0.87412 0.87781 -0.08303 0.09250 0.01959 1.17450 0.81393 0.79325 0.22433 0.90997 0.78868 0.81532 0.12102 0.12152 0.13965 1.17414 0.81432 0.72158 0.73419 0.95279 0.90744 0.89136 0.25066 0.18881 0.17417 1.17449 0.81437 0.80562 0.11530 0.81542 0.84696 0.82900 0.09980 0.08054 0.11826 0.51447 0.22092 0.50134 0.21104 0.51123 0.23653 0.50239 0.22034 0.51042 0.23499 0.50583 0.23797 0.51455 0.26155 0.47163 0.15000 0.49901 0.17983 0.47934 0.16785 0.51040 0.25733 0.51129 0.25990 0.50491 0.23099 0.49012 0.16491 0.49156 0.16879</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-8.5515 1.0950 -1.5781</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.7645</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-114.1886 -109.1227 -122.4430</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-16.3976 -0.2557 0.1519</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.0628 6.1288 -7.1916 -16.3976 -0.2557 0.1519</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-254.8769 10.7275 -2.5473 -85.3621 42.9382 13.8246 -21.3496 22.9207 -7.9277 33.0708</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6115.8379 -1067.3548 -1085.0710 -653.4911 237.4035 -10.5352 222.4406 -61.2045 220.8357 -1098.5916 -1195.1597 -382.0834 53.4825 -19.4318 57.1848</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.609308"
                                 y3="-0.946765"
                                 z3="1.522437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.370968"
                                 y3="-0.752088"
                                 z3="-1.953313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.59551"
                                 y3="1.018025"
                                 z3="1.00295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.773924"
                                 y3="-1.426117"
                                 z3="2.307967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.590466"
                                 y3="1.916172"
                                 z3="-0.400352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-3.70598"
                                 y3="0.558606"
                                 z3="-1.308088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.558309"
                                 y3="-0.770413"
                                 z3="0.386631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="3.629781"
                                 y3="0.242538"
                                 z3="0.912057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-4.672002"
                                 y3="2.470544"
                                 z3="-0.36702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.537472"
                                 y3="-1.443793"
                                 z3="-0.676041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.446568"
                                 y3="-1.671127"
                                 z3="0.782826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.295306"
                                 y3="-2.330373"
                                 z3="-0.401703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.583136"
                                 y3="-0.436894"
                                 z3="0.524041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.928702"
                                 y3="-0.288569"
                                 z3="1.255058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.491318"
                                 y3="0.039485"
                                 z3="-0.758264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.662785"
                                 y3="-0.701147"
                                 z3="1.281522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.46119"
                                 y3="0.954424"
                                 z3="-1.096641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.630709"
                                 y3="1.110499"
                                 z3="-0.219866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.386018"
                                 y3="1.811906"
                                 z3="-2.336081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.974659"
                                 y3="1.291995"
                                 z3="-0.313287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.460724"
                                 y3="-2.054119"
                                 z3="-0.702714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.879516"
                                 y3="-2.372312"
                                 z3="1.50974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.605108"
                                 y3="-3.339727"
                                 z3="-0.087108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.321638"
                                 y3="-2.429973"
                                 z3="-1.308254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.249074"
                                 y3="0.55808"
                                 z3="0.161322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.757028"
                                 y3="-0.276403"
                                 z3="2.341587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.632216"
                                 y3="-1.09826"
                                 z3="0.989372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.198085"
                                 y3="-0.20189"
                                 z3="-2.072655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.608029"
                                 y3="-0.108021"
                                 z3="-1.392463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.437543"
                                 y3="0.311941"
                                 z3="1.539437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.409346"
                                 y3="2.884882"
                                 z3="-2.07187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.467542"
                                 y3="1.604842"
                                 z3="-2.911174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.26059"
                                 y3="1.634639"
                                 z3="-2.988116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.858178"
                                 y3="2.99757"
                                 z3="0.483438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.991713"
                                 y3="2.810747"
                                 z3="-1.269976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                        </bondArray>
                        <formula concise="C11H15N3O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">270.13419999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H15N3O6/c1-5-3-14(11(18)13-9(5)16)8-2-6(15)7(20-8)4-19-10(12)17/h3,6-8,13,15H,2,4,12H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,12,15,14,17,10,13,11,18,20,16,9,8,7,2,5,6,4,3,1/CRV:3.3,5.3,9.3,10.3,11.3,16.1,17.1,18.1/rA:35OOOO1O1O1NNNCCCCCC3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;;;;;;s2;s1s7;s10s11;s1s10;s3s13;s7;s4s7s8;s15;s5s8s17;s17;s3s6s9;s10;s11;s12;s12;s13;s14;s14;s2;s15;s8;s19;s19;s19;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 3.563546 0.000000 3.612156 4.101387 0.000000 3.506152 5.982722 6.945978 0.000000 6.239486 6.713419 8.353810 4.669659 0.000000 4.457284 2.754362 2.358848 7.681415 8.455648 0.000000 2.453512 3.749178 5.490010 2.366264 4.126870 5.687802 0.000000 4.444872 5.848686 7.267357 2.337834 2.333749 7.670875 2.364982 0.000000 5.635027 4.878371 2.268361 8.819374 9.279103 2.339726 7.063184 8.690205 0.000000 2.437588 1.462054 3.621475 5.243354 6.994069 3.018527 3.341642 5.662710 5.024222 0.000000 1.478715 3.410943 4.859876 2.793327 5.607185 5.156285 1.484664 3.716405 6.683962 2.473134 0.000000 2.390666 2.460798 4.906748 4.192870 6.473323 4.560749 2.547711 4.873618 6.496575 1.550569 1.545345 0.000000 1.484959 2.506321 2.528991 4.810918 6.671191 2.975598 3.162087 5.271308 4.334545 1.567204 2.389560 2.469974 0.000000 2.425758 3.596530 1.488415 5.909533 8.008692 2.809196 4.595608 6.588887 3.644576 2.645602 3.677896 3.721371 1.538484 0.000000 3.253755 3.201158 5.471311 3.632471 3.640711 5.252018 1.403997 2.721071 6.636990 3.373491 2.528371 2.989212 3.365043 4.868025 0.000000 3.290131 5.170872 6.496107 1.261557 3.659920 6.989579 1.423199 1.400760 8.159437 4.693158 2.470056 3.773317 4.321047 5.606750 2.466089 0.000000 4.461171 4.281531 6.410612 4.166069 2.437949 6.183474 2.447519 2.430485 7.328942 4.681628 3.805866 4.344088 4.573723 6.010528 1.375595 2.904688 0.000000 5.024511 5.611670 7.329535 3.682179 1.266024 7.437460 2.863653 1.426396 8.414654 5.782958 4.345296 5.223625 5.489263 6.867217 2.452333 2.544229 1.469989 0.000000 5.609849 4.564594 6.896234 5.674720 2.935560 6.303964 3.842737 3.815791 7.357081 5.361816 5.061676 5.299980 5.384383 6.749409 2.536034 4.413511 1.509019 2.553349 0.000000 4.439315 3.694207 1.396887 7.733207 8.588280 1.264783 5.946188 7.773696 1.370457 3.681849 5.434042 5.164012 3.067501 2.460064 5.625273 7.111378 6.492130 7.608108 6.694790 0.000000 3.099237 2.108756 3.692574 6.071254 8.097772 2.956936 4.357430 6.706443 5.047278 1.107069 3.287226 2.203624 2.211448 2.677507 4.472684 5.658451 5.782019 6.881388 6.411313 3.693255 0.000000 2.061296 4.436501 5.637116 2.263015 5.984204 6.128393 2.070801 3.841696 7.602291 3.388454 1.098866 2.244009 3.283610 4.348490 3.366736 2.454572 4.512437 4.763462 5.879418 6.349298 4.019129 0.000000 2.883907 3.281027 5.396364 4.562472 7.397067 5.128664 3.392076 5.636067 7.097692 2.193334 2.155698 1.101700 3.123537 4.063258 4.032931 4.417508 5.372250 6.145265 6.367420 5.732180 2.339887 2.385356 0.000000 3.328571 2.469072 5.707400 4.483134 6.159234 5.015308 2.675095 4.797491 7.059564 2.197393 2.228020 1.101079 3.310263 4.660569 2.787268 3.895735 4.009564 4.966838 4.828211 5.770718 2.872192 2.873264 1.782613 0.000000 2.127556 2.490598 2.534887 4.972891 6.021638 2.862787 3.114010 4.946352 3.956400 2.189028 2.868943 3.093514 1.110467 2.175827 2.936721 4.259476 3.937717 4.925724 4.585083 2.862289 3.006366 3.864754 3.958448 3.681746 0.000000 2.394388 4.538018 2.042191 5.649284 8.143174 3.862366 4.763196 6.565378 4.306901 3.457774 3.825966 4.219539 2.169620 1.100075 5.268521 5.538819 6.369155 7.020522 7.258962 3.315246 3.537773 4.278931 4.462430 5.238072 2.779180 0.000000 3.073285 3.727260 2.116648 6.548650 8.867391 2.833543 5.235678 7.385142 3.956933 2.698323 4.123992 3.819445 2.202876 1.105043 5.531663 6.314276 6.759774 7.687064 7.466380 2.743631 2.269188 4.716960 3.917443 4.762931 3.018028 1.808283 0.000000 4.000468 1.000541 3.591704 6.738655 7.305287 1.853824 4.525683 6.562778 4.021363 1.982237 4.160123 3.308035 2.678847 3.408077 3.923975 5.926872 4.898827 6.255401 5.013857 2.912608 2.318722 5.197684 4.040544 3.449300 2.543389 4.450113 3.498031 0.000000 3.268340 2.155413 4.967467 4.485718 4.576183 4.366026 2.122962 3.816372 5.964836 2.626923 2.683515 2.595470 2.929565 4.421587 1.097345 3.424034 2.156503 3.463578 2.781686 4.911792 3.698688 3.691003 3.690471 2.341062 2.511328 5.029423 4.963203 2.888901 0.000000 5.201474 6.860777 8.081851 2.525690 2.521849 8.630538 3.284880 1.025134 9.553949 6.609973 4.520277 5.757578 6.151451 7.396151 3.746185 2.059765 3.356734 2.093758 4.634467 8.669385 7.629650 4.457090 6.434956 5.706848 5.856398 7.263019 8.210496 7.572502 4.841237 0.000000 6.059112 5.247130 6.999855 6.156347 2.913702 6.587270 4.486610 4.168365 7.295456 6.021888 5.723549 6.107658 5.806278 7.045140 3.265673 4.916205 2.163430 2.840789 1.105273 6.810685 7.070070 6.542660 7.195274 5.761017 4.877006 7.494248 7.857295 5.545862 3.558624 4.875976 0.000000 5.520953 3.811792 6.426447 6.175175 4.019180 5.516323 4.065168 4.598723 6.701952 4.829090 5.041826 4.989088 5.027527 6.345822 2.661941 4.932027 2.168620 3.488095 1.103270 6.038580 5.804875 5.975618 6.059703 4.490232 4.232723 6.998398 6.966244 4.171837 2.445230 5.504583 1.797200 0.000000 6.479572 5.312119 7.957068 6.136250 2.923073 7.246615 4.480061 4.157595 8.396123 6.151734 5.750376 5.920747 6.331523 7.746650 3.262986 4.903373 2.163195 2.841640 1.105192 7.721460 7.180768 6.477336 6.935690 5.289655 5.604909 8.262538 8.414268 5.831641 3.552330 4.861428 1.768397 1.794945 0.000000 5.889838 5.670831 2.404749 9.008158 9.551303 3.238159 7.441665 8.934169 1.017692 5.665438 7.072955 7.070379 4.745850 3.888056 7.113944 8.419164 7.761716 8.724499 7.863451 2.079510 5.716144 7.925279 7.653461 7.713552 4.368124 4.311200 4.305204 4.883262 6.560726 9.733353 7.704493 7.312853 8.934409 0.000000 6.412639 5.125479 3.213942 9.542422 9.663057 2.593589 7.646688 9.256734 1.016505 5.512318 7.340033 7.017211 5.038260 4.498618 7.069048 8.799709 7.682561 8.850974 7.520982 2.063070 5.513131 8.310370 7.646556 7.463131 4.596789 5.250494 4.715212 4.186243 6.315958 10.151241 7.444744 6.772719 8.510919 1.768388 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5408663 0.1917617 0.1694548</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= 221 222 222 222 222 MxSgAt= 35 MxSgA2= 35.</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 11325 NPrTT= 58435 LenC2= 9945 LenP2D= 32032.</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= 230 RedAO= T EigKep= 1.25D-03 NBF= 230</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230</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= 224 224 224 224 224 MxSgAt= 35 MxSgA2= 35.</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">-1042.06452782106</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.72657274049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.337955080562</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.37422041044</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.647647669944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.48935379633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.115133385895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.53453049293</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.045176696594</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.54209029684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007559803911</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.54338794369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001297646848</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.54345964794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000071704252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.54347328122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013633282</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.54384649150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000373210282</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.54384638280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000108702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.54384707281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000690013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.54384766760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000594787</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.54384775518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000087584</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.54384775834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.54384775876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.54384775879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.54384775882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</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">-1042.54384776</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.038810357329e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.737643572092e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.008470384283e+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">Keep J ints in memory in canonical form, NReq=359206055.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      180080 IEndB=      180080 NGot=   939524096 MDV=   586481122</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   586481122 LenY=   586427781</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  26565 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-3.36441517e+00 4.30799535e-01 -6.20856778e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="35">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="35">8 8 8 8 8 8 7 7 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003701349 0.000879763 0.018597208</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000169823 0.009214462 -0.030089109</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012428242 0.014568319 0.006723062</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004426536 -0.041347291 0.052080457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.061911175 0.046089851 -0.021892632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011641228 -0.038337208 -0.047123926</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010766497 0.001894593 -0.002496632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020998574 -0.001620690 -0.007321930</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001654870 -0.001418053 -0.004251828</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002794875 0.000114136 -0.000102843</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018911858 -0.005235733 0.007604448</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002291424 -0.015518760 -0.003433098</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006155258 -0.004578421 0.006978519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000795590 0.008381277 0.011982594</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012317971 -0.015967066 0.011599114</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001947084 0.029892368 -0.040560422</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013228382 0.007284963 -0.003957550</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.047982410 -0.046043412 0.029139115</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002193202 0.009318538 -0.011395152</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019582458 0.042090596 0.035619665</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004310183 0.001045080 0.005915086</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005577119 0.006686746 -0.015279610</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000726088 0.002370191 0.003516769</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003222824 0.003627596 0.005201605</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007347403 -0.003484379 -0.003154730</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003343033 -0.006954335 -0.007165262</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002406500 -0.004196772 -0.000657389</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001260294 -0.000121393 0.004137572</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005899389 -0.001651790 0.001979552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005043597 0.000544738 -0.003615361</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002022007 0.004420325 -0.000164499</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003532727 -0.001555819 -0.002536150</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000515450 -0.000962972 0.002487654</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000719673 0.002341707 0.008760727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001879714 -0.001771154 -0.007125025</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.061911175</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.017271634</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">-1042.56909417336</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.56912983468</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035661325</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.56912931270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000521981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.56913007059</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000757889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.56913008546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014866</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.56913009672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011270</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.56913009733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.56913009748</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.56913009747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000009</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">-1042.56913010</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">1.037988991768e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.723646431375e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.001784559458e+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">Keep J ints in memory in canonical form, NReq=359206055.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      180080 IEndB=      180080 NGot=   939524096 MDV=   586481122</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   586481122 LenY=   586427781</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  26565 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</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="230">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="230">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="230">-18.829517 -18.786567 -18.780528 -18.762402 -18.748759 -18.741062 -14.067195 -14.057805 -14.049921 -10.084336 -10.045187 -10.011250 -10.002672 -9.979780 -9.970849 -9.970773 -9.958120 -9.926108 -9.921940 -9.894031 -1.039418 -0.988961 -0.967259 -0.957692 -0.949959 -0.932695 -0.892309 -0.870092 -0.848485 -0.745333 -0.724964 -0.720046 -0.660356 -0.643028 -0.614806 -0.607839 -0.574256 -0.552728 -0.550321 -0.532387 -0.513752 -0.499918 -0.490937 -0.482189 -0.463363 -0.455695 -0.442572 -0.430278 -0.422245 -0.420635 -0.411337 -0.393061 -0.383205 -0.376802 -0.371478 -0.366737 -0.366001 -0.357571 -0.354766 -0.343450 -0.338536 -0.336247 -0.332476 -0.310277 -0.300689 -0.283659 -0.281675 -0.268632 -0.263406 -0.246241 -0.241243 -0.236335 -0.225260 -0.209981 -0.204803 -0.072920 -0.042533 -0.035449 -0.000458 0.036724 0.048524 0.049751 0.063770 0.073419 0.075043 0.085226 0.091137 0.098863 0.099249 0.105824 0.112717 0.117167 0.123220 0.131855 0.138120 0.148375 0.151534 0.160704 0.165730 0.175733 0.179810 0.181607 0.190865 0.199002 0.204017 0.215893 0.225897 0.230557 0.237594 0.239250 0.246517 0.256391 0.262800 0.266899 0.269467 0.271394 0.289649 0.301617 0.308268 0.309790 0.315425 0.321257 0.321905 0.334853 0.346698 0.351410 0.356450 0.367292 0.369663 0.377680 0.388888 0.390497 0.398321 0.401941 0.411846 0.423510 0.437585 0.447851 0.452225 0.465504 0.470724 0.476037 0.492883 0.497127 0.505080 0.521247 0.544381 0.551372 0.563180 0.575314 0.590976 0.606538 0.610123 0.635176 0.646487 0.690990 0.719156 0.726194 0.741447 0.749614 0.760918 0.785294 0.791126 0.798001 0.805329 0.817032 0.821794 0.838506 0.848624 0.861725 0.868653 0.879866 0.887212 0.898632 0.921967 0.934816 0.940502 0.955693 0.971717 0.989867 1.008315 1.014186 1.016003 1.028396 1.038341 1.072135 1.088263 1.096879 1.110940 1.115692 1.124122 1.152294 1.166568 1.185090 1.209861 1.228595 1.250991 1.262805 1.283353 1.350425 1.382559 1.401711 1.490930 1.563240 1.630467 1.660214 1.680303 1.708465 1.753220 1.795558 22.308654 22.324454 22.402636 22.426492 22.511421 22.548386 22.557217 22.610626 22.624935 22.655529 22.752226 31.409821 31.458935 31.489078 41.472771 41.498356 41.525520 41.538988 41.545350 41.564338</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="230">29.116171 29.117015 29.117560 29.117904 29.117557 29.117467 22.044564 22.045894 22.043526 15.960595 15.958512 15.956715 15.959692 15.957949 15.960245 15.957076 15.953971 15.954085 15.955188 15.956281 2.421893 2.213044 2.363944 2.759779 2.554134 2.560526 2.254719 2.091810 2.203741 1.664261 1.798591 1.635265 1.729973 1.689773 1.564989 1.800164 1.766754 1.684323 1.620932 1.405926 1.481146 1.498822 1.612425 1.656266 1.393204 1.612158 1.394295 1.470299 2.029451 1.527794 1.545106 1.442035 1.520274 2.211584 1.215591 1.658200 1.620269 1.811503 1.743478 1.660791 1.817785 1.541849 1.505382 1.795846 1.859370 2.190588 2.223187 1.991651 2.461176 2.265048 2.174183 2.354099 2.291473 2.430294 1.835364 1.873530 2.384529 2.211195 2.074950 1.720848 1.704758 1.847173 1.706816 1.525962 1.654509 1.659112 1.759530 1.708334 1.537682 1.662797 1.614391 2.106444 1.966480 1.688562 1.786381 1.378657 1.783527 1.727079 1.295742 1.952177 1.286390 1.881944 1.672198 1.859977 1.689091 1.749986 1.673558 1.469851 1.643912 1.709291 1.722184 1.669366 1.662798 1.273414 1.646418 1.619578 1.815272 2.205373 2.015804 2.076822 2.020038 1.752437 1.898576 1.584299 1.965179 2.183135 1.992564 1.772501 2.354774 1.862236 1.859903 1.716446 1.987583 2.328335 1.861530 2.308962 2.134090 2.044593 2.093355 2.466115 3.155629 2.830712 2.165028 2.182985 1.997222 2.667521 2.234790 2.941102 2.245687 2.228766 2.191723 2.175401 2.244550 2.405800 2.475266 2.550455 2.547947 2.366389 2.547073 2.654497 2.555579 2.698639 2.687639 2.707927 2.719614 2.911990 2.764514 2.830500 2.713689 2.897755 2.689027 2.727893 2.821437 2.919499 3.123834 2.969349 2.892975 2.817453 2.965626 2.870743 2.907452 2.915525 2.915232 2.850451 2.949011 2.575544 2.838386 2.782745 2.823969 2.793577 2.825349 2.816185 2.985247 3.094730 2.950475 2.959964 3.018519 3.045643 2.816978 3.265037 3.655719 3.364401 3.167458 3.767173 5.003639 5.130153 5.112077 5.137896 5.084840 5.091927 57.397197 57.401477 57.400007 57.412739 57.409195 57.394197 57.399410 57.388541 57.394648 57.377034 57.402221 80.074270 80.075289 80.074605 105.848174 105.847804 105.845806 105.845917 105.843882 105.842995</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.037988991768D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5739.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-19T19:44:45.000+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="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O O O O O N N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-0.247415 -0.481464 -0.253838 -0.241091 -0.214042 -0.279361 -0.187024 -0.432555 -0.613890 -0.130352 -0.087309 -0.528120 -0.005548 -0.393712 -0.165117 0.221666 0.171980 0.097837 -0.809455 0.300238 0.264613 0.287621 0.252235 0.277265 0.254588 0.256198 0.223907 0.378361 0.321162 0.352818 0.232266 0.228812 0.264100 0.344973 0.339651</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="70">-18.74106 -14.06719 -14.05780 -14.04992 -10.08434 -10.04519 -10.01125 -10.00267 -9.97978 -9.97085 -9.97077 -9.95812 -9.92611 -9.92194 -9.89403 -1.03942 -0.98896 -0.96726 -0.95769 -0.94996 -0.93269 -0.89231 -0.87009 -0.84848 -0.74533 -0.72496 -0.72005 -0.66036 -0.64303 -0.61481 -0.60784 -0.57426 -0.55273 -0.55032 -0.53239 -0.51375 -0.49992 -0.49094 -0.48219 -0.46336 -0.45569 -0.44257 -0.43028 -0.42225 -0.42064 -0.41134 -0.39306 -0.38321 -0.37680 -0.37148 -0.36674 -0.36600 -0.35757 -0.35477 -0.34345 -0.33854 -0.33625 -0.33248 -0.31028 -0.30069 -0.28366 -0.28168 -0.26863 -0.26341 -0.24624 -0.24124 -0.23634 -0.22526 -0.20998 -0.20480</array>
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                     <module cmlx:templateRef="l601.grossorbpop">
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               <property>
                  <module cmlx:templateRef="l601.mullik">
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                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O O O O O N N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-0.258564 -0.482980 -0.265517 -0.267229 -0.247122 -0.324238 -0.174336 -0.407003 -0.605017 -0.130153 -0.065849 -0.521763 0.015272 -0.382621 -0.242114 0.229336 0.206424 0.093549 -0.772391 0.327662 0.235148 0.285186 0.256434 0.271906 0.245950 0.265394 0.225583 0.381187 0.342783 0.358440 0.242592 0.220261 0.244992 0.349280 0.349518</array>
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               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.14148458e+00 3.93419304e-01 -5.01545375e-01</array>
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               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">8.1476</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.6724 9.4478 -11.1202 -20.0575 -4.3743 1.0569</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-213.9053 -1.2330 -8.3047 -103.9229 29.7424 17.4266 -11.1418 26.3493 -8.2385 33.4982</array>
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            </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">-1042.5691301</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.681E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.893E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.243369,7.0242119,-8.2675809,-14.91224,-3.25221,0.7857895</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H15N3O6)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-3.1414846 0.3934193 -0.5015454</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
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                        id="a1"
                        x3="-0.60930826"
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000008710 0.000042513 -0.000009101</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000028725 0.000051372 -0.000005183</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000001224 0.000020250 -0.000005240</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000001332 -0.000006070 0.000035964</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000053517 0.000002588 0.000041302</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000002310 -0.000001136 -0.000000286</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000077251 0.000035412 -0.000080084</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000003096 0.000070841 -0.000009564</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000008687 0.000007604 0.000005550</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000013926 -0.000106214 -0.000018486</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000016584 0.000008325 0.000028565</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000100521 -0.000036649 -0.000037952</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000003727 0.000006279 -0.000015632</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000049082 0.000042837 0.000036170</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000007023 0.000010216 -0.000000829</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000004318 -0.000008050 0.000002076</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000003044 0.000007334 0.000001519</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000002730 -0.000002812 -0.000006535</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000014863 -0.000008265 -0.000001233</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000003207 0.000002580 -0.000003728</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000002215 -0.000000020 0.000007100</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000004667 -0.000007662 0.000009547</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000002461 0.000007720 0.000006495</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000001034 -0.000011544 0.000019544</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000000315 -0.000013823 0.000004416</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000009124 -0.000005469 -0.000003566</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000008867 -0.000013521 0.000004731</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000010371 0.000013386 -0.000008217</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000002785 -0.000004523 -0.000006438</array>
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                  </atom>
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                        id="a2"
                        x3="-1.37096828"
                        y3="-0.7520879"
                        z3="-1.95331287"/>
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                        id="a3"
                        x3="-3.59551045"
                        y3="1.01802533"
                        z3="1.00295009"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.77392444"
                        y3="-1.42611736"
                        z3="2.30796713"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.59046592"
                        y3="1.9161723"
                        z3="-0.40035182"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-3.70597952"
                        y3="0.55860558"
                        z3="-1.30808761"/>
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                        x3="1.55830892"
                        y3="-0.77041271"
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                        x3="3.62978135"
                        y3="0.2425385"
                        z3="0.91205736"/>
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                        x3="-4.672002"
                        y3="2.47054434"
                        z3="-0.36701995"/>
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                        x3="0.44656767"
                        y3="-1.67112732"
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                        x3="-0.29530561"
                        y3="-2.33037316"
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                        x3="-1.58313598"
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                        id="a14"
                        x3="-2.92870219"
                        y3="-0.28856884"
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                        y3="0.03948487"
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                        y3="-0.70114654"
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                        y3="0.95442397"
                        z3="-1.09664062"/>
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                        x3="3.63070939"
                        y3="1.11049853"
                        z3="-0.21986644"/>
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                        y3="1.81190562"
                        z3="-2.33608063"/>
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                        id="a20"
                        x3="-3.97465935"
                        y3="1.29199536"
                        z3="-0.31328726"/>
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                        id="a21"
                        x3="-2.46072381"
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                        z3="-0.70271363"/>
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                        id="a22"
                        x3="0.87951552"
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                        x3="-0.60510812"
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                        x3="0.32163834"
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                        x3="-3.63221556"
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                        x3="-2.1980853"
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                        x3="4.43754272"
                        y3="0.31194091"
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                        x3="2.40934583"
                        y3="2.88488163"
                        z3="-2.07187038"/>
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                        x3="1.46754204"
                        y3="1.60484231"
                        z3="-2.91117436"/>
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                        id="a33"
                        x3="3.26058955"
                        y3="1.63463943"
                        z3="-2.98811582"/>
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                        id="a34"
                        x3="-4.85817822"
                        y3="2.99756983"
                        z3="0.48343843"/>
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                        id="a35"
                        x3="-4.99171336"
                        y3="2.81074659"
                        z3="-1.2699756"/>
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               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">270.13419999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H15N3O6/c1-5-3-14(11(18)13-9(5)16)8-2-6(15)7(20-8)4-19-10(12)17/h3,6-8,13,15H,2,4,12H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,12,15,14,17,10,13,11,18,20,16,9,8,7,2,5,6,4,3,1/CRV:3.3,5.3,9.3,10.3,11.3,16.1,17.1,18.1/rA:35OOOO1O1O1NNNCCCCCC3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;;;;;;s2;s1s7;s10s11;s1s10;s3s13;s7;s4s7s8;s15;s5s8s17;s17;s3s6s9;s10;s11;s12;s12;s13;s14;s14;s2;s15;s8;s19;s19;s19;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000260319</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-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">99</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H15N3O6)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
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                        id="a1"
                        x3="-0.60931"
                        y3="-0.94677"
                        z3="1.52244"/>
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                        id="a2"
                        x3="-1.37097"
                        y3="-0.75209"
                        z3="-1.95331"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.59551"
                        y3="1.01802"
                        z3="1.00295"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.77392"
                        y3="-1.42612"
                        z3="2.30797"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.59047"
                        y3="1.91617"
                        z3="-0.40035"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-3.70598"
                        y3="0.55861"
                        z3="-1.30809"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.55831"
                        y3="-0.77041"
                        z3="0.38663"/>
                  <atom elementType="N"
                        id="a8"
                        x3="3.62978"
                        y3="0.24254"
                        z3="0.91206"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-4.6720"
                        y3="2.47054"
                        z3="-0.36702"/>
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                        id="a10"
                        x3="-1.53747"
                        y3="-1.44379"
                        z3="-0.67604"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.44657"
                        y3="-1.67113"
                        z3="0.78283"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.29531"
                        y3="-2.33037"
                        z3="-0.4017"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.58314"
                        y3="-0.43689"
                        z3="0.52404"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.9287"
                        y3="-0.28857"
                        z3="1.25506"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.49132"
                        y3="0.03949"
                        z3="-0.75826"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.66279"
                        y3="-0.70115"
                        z3="1.28152"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.46119"
                        y3="0.95442"
                        z3="-1.09664"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.63071"
                        y3="1.1105"
                        z3="-0.21987"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.38602"
                        y3="1.81191"
                        z3="-2.33608"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.97466"
                        y3="1.2920"
                        z3="-0.31329"/>
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                        id="a21"
                        x3="-2.46072"
                        y3="-2.05412"
                        z3="-0.70271"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.87952"
                        y3="-2.37231"
                        z3="1.50974"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.60511"
                        y3="-3.33973"
                        z3="-0.08711"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.32164"
                        y3="-2.42997"
                        z3="-1.30825"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.24907"
                        y3="0.55808"
                        z3="0.16132"/>
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                        id="a26"
                        x3="-2.75703"
                        y3="-0.2764"
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                        id="a27"
                        x3="-3.63222"
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                        z3="0.98937"/>
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                        x3="-2.19808"
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                        z3="-2.07266"/>
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                        id="a29"
                        x3="0.60803"
                        y3="-0.10802"
                        z3="-1.39246"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.43754"
                        y3="0.31194"
                        z3="1.53944"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.40935"
                        y3="2.88488"
                        z3="-2.07187"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.46754"
                        y3="1.60484"
                        z3="-2.91117"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.26059"
                        y3="1.63464"
                        z3="-2.98812"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.85818"
                        y3="2.99757"
                        z3="0.48344"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.99171"
                        y3="2.81075"
                        z3="-1.26998"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
               </bondArray>
               <formula concise="C11H15N3O6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">270.13419999999985</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/C11H15N3O6/c1-5-3-14(11(18)13-9(5)16)8-2-6(15)7(20-8)4-19-10(12)17/h3,6-8,13,15H,2,4,12H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,12,15,14,17,10,13,11,18,20,16,9,8,7,2,5,6,4,3,1/CRV:3.3,5.3,9.3,10.3,11.3,16.1,17.1,18.1/rA:35OOOO1O1O1NNNCCCCCC3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;;;;;;s2;s1s7;s10s11;s1s10;s3s13;s7;s4s7s8;s15;s5s8s17;s17;s3s6s9;s10;s11;s12;s12;s13;s14;s14;s2;s15;s8;s19;s19;s19;s9;s9;/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-28170.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=000260319-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">000260319</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">16 16 16 16 16 16 14 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="35">0 0 0 0 0 0 2 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000321 0.000079 0.047975 0.012564</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.474812e-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">1641.3037978750</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">230</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">540</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">230</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">75</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">75</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.609308"
                                 y3="-0.946765"
                                 z3="1.522437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.370968"
                                 y3="-0.752088"
                                 z3="-1.953313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.59551"
                                 y3="1.018025"
                                 z3="1.00295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.773924"
                                 y3="-1.426117"
                                 z3="2.307967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.590466"
                                 y3="1.916172"
                                 z3="-0.400352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-3.70598"
                                 y3="0.558606"
                                 z3="-1.308088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.558309"
                                 y3="-0.770413"
                                 z3="0.386631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="3.629781"
                                 y3="0.242538"
                                 z3="0.912057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-4.672002"
                                 y3="2.470544"
                                 z3="-0.36702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.537472"
                                 y3="-1.443793"
                                 z3="-0.676041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.446568"
                                 y3="-1.671127"
                                 z3="0.782826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.295306"
                                 y3="-2.330373"
                                 z3="-0.401703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.583136"
                                 y3="-0.436894"
                                 z3="0.524041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.928702"
                                 y3="-0.288569"
                                 z3="1.255058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.491318"
                                 y3="0.039485"
                                 z3="-0.758264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.662785"
                                 y3="-0.701147"
                                 z3="1.281522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.46119"
                                 y3="0.954424"
                                 z3="-1.096641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.630709"
                                 y3="1.110499"
                                 z3="-0.219866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.386018"
                                 y3="1.811906"
                                 z3="-2.336081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.974659"
                                 y3="1.291995"
                                 z3="-0.313287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.460724"
                                 y3="-2.054119"
                                 z3="-0.702714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.879516"
                                 y3="-2.372312"
                                 z3="1.50974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.605108"
                                 y3="-3.339727"
                                 z3="-0.087108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.321638"
                                 y3="-2.429973"
                                 z3="-1.308254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.249074"
                                 y3="0.55808"
                                 z3="0.161322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.757028"
                                 y3="-0.276403"
                                 z3="2.341587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.632216"
                                 y3="-1.09826"
                                 z3="0.989372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.198085"
                                 y3="-0.20189"
                                 z3="-2.072655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.608029"
                                 y3="-0.108021"
                                 z3="-1.392463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.437543"
                                 y3="0.311941"
                                 z3="1.539437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.409346"
                                 y3="2.884882"
                                 z3="-2.07187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.467542"
                                 y3="1.604842"
                                 z3="-2.911174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.26059"
                                 y3="1.634639"
                                 z3="-2.988116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.858178"
                                 y3="2.99757"
                                 z3="0.483438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.991713"
                                 y3="2.810747"
                                 z3="-1.269976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                        </bondArray>
                        <formula concise="C11H15N3O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">270.13419999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H15N3O6/c1-5-3-14(11(18)13-9(5)16)8-2-6(15)7(20-8)4-19-10(12)17/h3,6-8,13,15H,2,4,12H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,12,15,14,17,10,13,11,18,20,16,9,8,7,2,5,6,4,3,1/CRV:3.3,5.3,9.3,10.3,11.3,16.1,17.1,18.1/rA:35OOOO1O1O1NNNCCCCCC3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;;;;;;s2;s1s7;s10s11;s1s10;s3s13;s7;s4s7s8;s15;s5s8s17;s17;s3s6s9;s10;s11;s12;s12;s13;s14;s14;s2;s15;s8;s19;s19;s19;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 3.563546 0.000000 3.612156 4.101387 0.000000 3.506151 5.982721 6.945976 0.000000 6.239485 6.713419 8.353809 4.669659 0.000000 4.457285 2.754363 2.358848 7.681415 8.455648 0.000000 2.453512 3.749178 5.490010 2.366263 4.126870 5.687803 0.000000 4.444871 5.848685 7.267357 2.337833 2.333749 7.670876 2.364982 0.000000 5.635027 4.878371 2.268362 8.819373 9.279103 2.339725 7.063184 8.690204 0.000000 2.437587 1.462054 3.621475 5.243353 6.994068 3.018528 3.341642 5.662709 5.024222 0.000000 1.478715 3.410942 4.859875 2.793326 5.607184 5.156286 1.484663 3.716404 6.683962 2.473133 0.000000 2.390666 2.460798 4.906747 4.192871 6.473323 4.560749 2.547712 4.873617 6.496574 1.550568 1.545345 0.000000 1.484959 2.506321 2.528990 4.810917 6.671191 2.975598 3.162087 5.271308 4.334545 1.567204 2.389560 2.469974 0.000000 2.425758 3.596530 1.488415 5.909533 8.008692 2.809196 4.595607 6.588886 3.644576 2.645601 3.677896 3.721370 1.538484 0.000000 3.253754 3.201158 5.471310 3.632470 3.640711 5.252019 1.403997 2.721071 6.636990 3.373491 2.528370 2.989212 3.365042 4.868024 0.000000 3.290131 5.170872 6.496107 1.261556 3.659920 6.989580 1.423199 1.400759 8.159437 4.693158 2.470056 3.773318 4.321048 5.606750 2.466090 0.000000 4.461171 4.281531 6.410612 4.166069 2.437949 6.183475 2.447520 2.430484 7.328942 4.681629 3.805866 4.344088 4.573724 6.010529 1.375596 2.904688 0.000000 5.024510 5.611670 7.329534 3.682179 1.266024 7.437460 2.863653 1.426396 8.414653 5.782958 4.345295 5.223625 5.489262 6.867217 2.452333 2.544230 1.469989 0.000000 5.609849 4.564594 6.896235 5.674720 2.935559 6.303965 3.842738 3.815791 7.357082 5.361817 5.061676 5.299980 5.384383 6.749409 2.536034 4.413512 1.509019 2.553349 0.000000 4.439315 3.694207 1.396887 7.733206 8.588279 1.264783 5.946188 7.773695 1.370457 3.681848 5.434041 5.164011 3.067500 2.460064 5.625272 7.111378 6.492130 7.608107 6.694790 0.000000 3.099237 2.108756 3.692573 6.071254 8.097772 2.956936 4.357430 6.706442 5.047278 1.107070 3.287227 2.203624 2.211449 2.677507 4.472684 5.658451 5.782019 6.881388 6.411314 3.693255 0.000000 2.061296 4.436501 5.637116 2.263014 5.984204 6.128394 2.070800 3.841695 7.602291 3.388453 1.098867 2.244010 3.283611 4.348491 3.366736 2.454572 4.512437 4.763462 5.879419 6.349298 4.019130 0.000000 2.883907 3.281027 5.396363 4.562471 7.397066 5.128664 3.392075 5.636066 7.097692 2.193333 2.155698 1.101700 3.123537 4.063258 4.032930 4.417508 5.372250 6.145265 6.367420 5.732179 2.339887 2.385356 0.000000 3.328570 2.469072 5.707399 4.483134 6.159233 5.015308 2.675094 4.797490 7.059563 2.197393 2.228019 1.101079 3.310262 4.660568 2.787268 3.895735 4.009564 4.966838 4.828212 5.770717 2.872191 2.873263 1.782613 0.000000 2.127556 2.490598 2.534886 4.972890 6.021638 2.862788 3.114010 4.946352 3.956400 2.189028 2.868943 3.093514 1.110466 2.175827 2.936721 4.259477 3.937717 4.925724 4.585084 2.862289 3.006366 3.864754 3.958448 3.681746 0.000000 2.394388 4.538018 2.042191 5.649283 8.143174 3.862367 4.763196 6.565378 4.306901 3.457773 3.825966 4.219539 2.169621 1.100075 5.268520 5.538819 6.369156 7.020522 7.258962 3.315246 3.537773 4.278932 4.462429 5.238071 2.779180 0.000000 3.073285 3.727261 2.116647 6.548650 8.867392 2.833543 5.235679 7.385142 3.956933 2.698323 4.123993 3.819445 2.202877 1.105043 5.531663 6.314277 6.759775 7.687064 7.466381 2.743630 2.269188 4.716961 3.917444 4.762930 3.018028 1.808283 0.000000 4.000467 1.000541 3.591704 6.738654 7.305286 1.853824 4.525682 6.562777 4.021363 1.982237 4.160122 3.308034 2.678847 3.408077 3.923975 5.926873 4.898827 6.255400 5.013858 2.912608 2.318722 5.197683 4.040544 3.449299 2.543389 4.450113 3.498031 0.000000 3.268339 2.155413 4.967466 4.485717 4.576182 4.366026 2.122963 3.816371 5.964835 2.626923 2.683515 2.595471 2.929565 4.421587 1.097345 3.424035 2.156503 3.463577 2.781686 4.911791 3.698688 3.691003 3.690471 2.341062 2.511328 5.029422 4.963203 2.888901 0.000000 5.201474 6.860777 8.081851 2.525690 2.521849 8.630539 3.284881 1.025135 9.553950 6.609973 4.520277 5.757578 6.151452 7.396151 3.746185 2.059765 3.356734 2.093758 4.634468 8.669385 7.629651 4.457090 6.434956 5.706848 5.856398 7.263019 8.210496 7.572502 4.841238 0.000000 6.059112 5.247131 6.999855 6.156346 2.913701 6.587271 4.486610 4.168365 7.295456 6.021888 5.723548 6.107658 5.806278 7.045140 3.265673 4.916205 2.163430 2.840789 1.105273 6.810684 7.070071 6.542660 7.195274 5.761017 4.877006 7.494248 7.857296 5.545862 3.558624 4.875976 0.000000 5.520952 3.811792 6.426447 6.175174 4.019180 5.516323 4.065168 4.598722 6.701952 4.829089 5.041825 4.989088 5.027527 6.345822 2.661941 4.932027 2.168619 3.488095 1.103270 6.038579 5.804874 5.975618 6.059702 4.490232 4.232723 6.998398 6.966244 4.171836 2.445229 5.504583 1.797200 0.000000 6.479571 5.312119 7.957068 6.136250 2.923073 7.246616 4.480062 4.157595 8.396124 6.151734 5.750375 5.920747 6.331523 7.746650 3.262986 4.903374 2.163195 2.841640 1.105192 7.721460 7.180768 6.477336 6.935689 5.289655 5.604909 8.262538 8.414269 5.831641 3.552331 4.861428 1.768398 1.794945 0.000000 5.889838 5.670831 2.404750 9.008157 9.551303 3.238159 7.441665 8.934168 1.017692 5.665438 7.072955 7.070378 4.745850 3.888057 7.113943 8.419164 7.761717 8.724499 7.863451 2.079510 5.716144 7.925280 7.653461 7.713552 4.368123 4.311200 4.305203 4.883262 6.560725 9.733353 7.704492 7.312853 8.934409 0.000000 6.412639 5.125479 3.213943 9.542422 9.663057 2.593588 7.646688 9.256734 1.016505 5.512318 7.340033 7.017211 5.038260 4.498619 7.069048 8.799709 7.682561 8.850974 7.520983 2.063071 5.513131 8.310370 7.646555 7.463130 4.596789 5.250495 4.715212 4.186243 6.315958 10.151241 7.444743 6.772718 8.510919 1.768388 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H15N3O6</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.473018"
                                 y3="-1.770564"
                                 z3="-0.601795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.3830"
                                 y3="0.483639"
                                 z3="2.003845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.558233"
                                 y3="-0.082788"
                                 z3="-1.426737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.956602"
                                 y3="-2.434128"
                                 z3="-0.902603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.518607"
                                 y3="1.965976"
                                 z3="-0.832299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.743123"
                                 y3="0.977202"
                                 z3="0.672406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.637206"
                                 y3="-0.804454"
                                 z3="0.194009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-3.683687"
                                 y3="-0.213311"
                                 z3="-0.833417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="4.749982"
                                 y3="1.839675"
                                 z3="-1.255465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.468025"
                                 y3="-0.857298"
                                 z3="1.427425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.581557"
                                 y3="-1.820545"
                                 z3="0.433566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.179376"
                                 y3="-1.649678"
                                 z3="1.767686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.507332"
                                 y3="-0.811007"
                                 z3="-0.138601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.827108"
                                 y3="-1.224516"
                                 z3="-0.812497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.48953"
                                 y3="0.533845"
                                 z3="0.591946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.773262"
                                 y3="-1.238161"
                                 z3="-0.545431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.405306"
                                 y3="1.517118"
                                 z3="0.29734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.601888"
                                 y3="1.166492"
                                 z3="-0.4812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.243607"
                                 y3="2.950641"
                                 z3="0.740062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.001855"
                                 y3="0.922655"
                                 z3="-0.564428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.364984"
                                 y3="-1.373505"
                                 z3="1.820616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.072961"
                                 y3="-2.794139"
                                 z3="0.298863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.433196"
                                 y3="-2.653809"
                                 z3="2.143239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.403832"
                                 y3="-1.132096"
                                 z3="2.545087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.230643"
                                 y3="0.212971"
                                 z3="-0.467309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.612039"
                                 y3="-1.875779"
                                 z3="-1.672595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.506007"
                                 y3="-1.736728"
                                 z3="-0.106908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.236796"
                                 y3="0.940664"
                                 z3="1.752364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.588193"
                                 y3="0.758132"
                                 z3="1.176285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.51265"
                                 y3="-0.499067"
                                 z3="-1.364516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.232306"
                                 y3="3.630605"
                                 z3="-0.131231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.312064"
                                 y3="3.08966"
                                 z3="1.314612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.097636"
                                 y3="3.265192"
                                 z3="1.367072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.923506"
                                 y3="1.717174"
                                 z3="-2.250744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.120253"
                                 y3="2.645385"
                                 z3="-0.75846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                        </bondArray>
                        <formula concise="C11H15N3O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">270.13419999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H15N3O6/c1-5-3-14(11(18)13-9(5)16)8-2-6(15)7(20-8)4-19-10(12)17/h3,6-8,13,15H,2,4,12H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,12,15,14,17,10,13,11,18,20,16,9,8,7,2,5,6,4,3,1/CRV:3.3,5.3,9.3,10.3,11.3,16.1,17.1,18.1/rA:35OOOO1O1O1NNNCCCCCC3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;;;;;;s2;s1s7;s10s11;s1s10;s3s13;s7;s4s7s8;s15;s5s8s17;s17;s3s6s9;s10;s11;s12;s12;s13;s14;s14;s2;s15;s8;s19;s19;s19;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5408663 0.1917617 0.1694548</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= 11325 NPrTT= 58435 LenC2= 9945 LenP2D= 32032.</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= 230 RedAO= T EigKep= 1.25D-03 NBF= 230</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230</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= 224 224 224 224 224 MxSgAt= 35 MxSgA2= 35.</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">-1042.08425560308</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.56175888995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.522496713132</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.24444478453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.682685894589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.55369268682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.309247902287</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.56454760624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010854919415</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.56837608504</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003828478802</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.56899664291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000620557868</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.56908677461</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000090131700</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.56912284004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036065433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.56912534819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002508147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.56912536203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013842</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.56912530333</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000058699</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.56912566694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000363612</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.56912585650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000189561</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.56912592573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000069225</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.56912592976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.56912592995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000199</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.56912592998</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.56912592999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</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">-1042.56912593</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">1.037988892215e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.723646229514e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.001784413494e+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">Keep J ints in memory in canonical form, NReq=359206435.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      180460 IEndB=      180460 NGot=   939524096 MDV=   586480742</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   586480742 LenY=   586427401</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  26565 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</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=    35.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     36 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=11111111111111111111111111111111111</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= 939523512 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="9">Keep J ints in memory in canonical form, NReq=359036391.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 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= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</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="14">There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 0 Test12= 1.16D-14 1.00D-09 XBig12= 2.98D+02 9.98D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 105 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 1 Test12= 1.16D-14 1.00D-09 XBig12= 1.11D+02 2.54D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 2 Test12= 1.16D-14 1.00D-09 XBig12= 4.30D-01 9.27D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 3 Test12= 1.16D-14 1.00D-09 XBig12= 3.41D-04 1.83D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">83 vectors produced by pass 4 Test12= 1.16D-14 1.00D-09 XBig12= 7.06D-08 3.06D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 1.16D-14 1.00D-09 XBig12= 5.55D-12 1.92D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.16D-14 1.00D-09 XBig12= 1.00D-15 2.74D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 514 with 108 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 158.79 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">181.700 -5.635 174.961 7.987 2.139 119.723</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">286.181 -37.436 346.447 28.413 9.280 219.846</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">PT2903.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-19T19:57:01.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="75">-18.82952 -18.78658 -18.78053 -18.76242 -18.74876 -18.74105 -14.06721 -14.05780 -14.04991 -10.08434 -10.04519 -10.01125 -10.00267 -9.97978 -9.97086 -9.97078 -9.95813 -9.92610 -9.92194 -9.89403 -1.03942 -0.98896 -0.96726 -0.95769 -0.94995 -0.93270 -0.89231 -0.87009 -0.84848 -0.74533 -0.72497 -0.72004 -0.66036 -0.64303 -0.61480 -0.60784 -0.57426 -0.55273 -0.55032 -0.53239 -0.51375 -0.49992 -0.49094 -0.48219 -0.46337 -0.45570 -0.44258 -0.43028 -0.42225 -0.42064 -0.41134 -0.39306 -0.38321 -0.37680 -0.37148 -0.36674 -0.36600 -0.35757 -0.35477 -0.34345 -0.33854 -0.33625 -0.33248 -0.31028 -0.30069 -0.28366 -0.28168 -0.26863 -0.26341 -0.24625 -0.24124 -0.23634 -0.22527 -0.20997 -0.20480</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="155">-0.07292 -0.04253 -0.03545 -0.00046 0.03672 0.04852 0.04975 0.06377 0.07342 0.07503 0.08523 0.09113 0.09887 0.09924 0.10582 0.11270 0.11717 0.12321 0.13185 0.13812 0.14836 0.15155 0.16070 0.16573 0.17573 0.17983 0.18161 0.19087 0.19900 0.20402 0.21589 0.22591 0.23054 0.23759 0.23924 0.24653 0.25641 0.26280 0.26689 0.26949 0.27140 0.28968 0.30164 0.30826 0.30980 0.31541 0.32124 0.32189 0.33485 0.34667 0.35141 0.35646 0.36726 0.36965 0.37767 0.38889 0.39047 0.39831 0.40194 0.41182 0.42351 0.43756 0.44783 0.45221 0.46548 0.47073 0.47603 0.49291 0.49713 0.50508 0.52125 0.54441 0.55137 0.56318 0.57533 0.59094 0.60654 0.61011 0.63517 0.64648 0.69099 0.71916 0.72620 0.74146 0.74961 0.76090 0.78532 0.79112 0.79802 0.80533 0.81704 0.82179 0.83851 0.84864 0.86174 0.86865 0.87987 0.88721 0.89864 0.92196 0.93481 0.94051 0.95568 0.97172 0.98986 1.00833 1.01418 1.01600 1.02841 1.03835 1.07214 1.08826 1.09688 1.11094 1.11569 1.12412 1.15226 1.16660 1.18510 1.20985 1.22859 1.25101 1.26280 1.28336 1.35045 1.38258 1.40171 1.49095 1.56325 1.63046 1.66021 1.68030 1.70844 1.75322 1.79555 22.30865 22.32445 22.40264 22.42649 22.51142 22.54839 22.55722 22.61062 22.62493 22.65553 22.75222 31.40982 31.45894 31.48907 41.47276 41.49836 41.52551 41.53898 41.54535 41.56435</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="35">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O O O O O N N N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="35">-0.258518 -0.482916 -0.265515 -0.267218 -0.247139 -0.324210 -0.174472 -0.406953 -0.605073 -0.130370 -0.065466 -0.521877 0.015056 -0.382496 -0.242156 0.229406 0.206423 0.093598 -0.772462 0.327655 0.235219 0.285096 0.256448 0.271936 0.246010 0.265386 0.225564 0.381199 0.342760 0.358417 0.242596 0.220257 0.245002 0.349288 0.349523</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">O O O O O O N N N C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.258518 -0.101718 -0.265515 -0.267218 -0.247139 -0.324210 -0.174472 -0.048536 0.093738 0.104849 0.219631 0.006508 0.261066 0.108454 0.100605 0.229406 0.206423 0.093598 -0.064607 0.327655</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">3.17339458e+00 4.34939502e-01 1.32353086e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.81700075e+02 -5.63513636e+00 1.74960535e+02 7.98714691e+00 2.13853196e+00 1.19722618e+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">-10.9517 -3.8282 -0.0008 -0.0005 -0.0003 7.0749 21.9392 40.0335 56.6328</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="99">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="99">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="99">21.8381 39.9713 56.6021 67.7799 90.5105 94.8344 115.7914 128.0147 144.4474 171.1790 182.8168 195.3096 239.9340 266.0567 277.0865 297.9847 314.2695 328.2691 379.2959 394.5315 413.4257 449.9143 467.8652 481.9627 500.9483 526.1466 546.5369 553.8867 611.6159 612.2103 649.8218 672.1616 688.6652 706.8902 714.0994 719.7247 737.2614 761.9796 781.5192 794.1148 808.7705 841.3782 871.8080 935.3505 950.6941 968.3566 975.4147 1002.4717 1014.8160 1029.5341 1055.5489 1058.9981 1063.8447 1075.1934 1093.7999 1114.2537 1139.8939 1180.4362 1206.4754 1229.5815 1235.6413 1256.9237 1271.9648 1281.0740 1297.3444 1306.9105 1323.1254 1345.8958 1349.7309 1372.7589 1380.9490 1385.1096 1405.9423 1409.3323 1427.4028 1450.5163 1452.4616 1466.2569 1476.0122 1587.6316 1617.5902 1638.6760 1666.4352 1669.5553 2973.4110 2986.2103 2995.1312 3023.3498 3047.0782 3065.9740 3094.6152 3096.7996 3109.0532 3117.1824 3124.6803 3399.4038 3524.5359 3553.5952 3709.2677</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="99">6.4366 5.7660 5.6620 6.5858 5.9533 6.0642 1.3361 2.5837 5.2036 7.0976 5.3658 5.5310 3.8233 4.9565 3.5685 4.4358 4.4934 3.1066 8.8768 3.0403 3.6754 4.7180 4.4897 4.7068 3.7198 1.1051 1.1652 6.3029 5.7406 5.0519 4.9924 4.5478 1.2793 2.5850 3.7081 5.4762 7.0360 5.4915 2.2294 3.6659 3.1851 2.9860 3.7133 2.6962 4.9849 1.3943 2.6816 1.9348 5.2300 2.6907 2.7180 1.5272 2.1468 2.6992 3.3173 2.1286 4.2812 1.4814 1.2694 3.6243 1.3048 2.2225 1.2138 1.2437 1.3901 1.3986 1.6599 1.7657 1.8845 2.0031 1.6323 1.4653 1.2622 1.4929 1.9579 1.1141 1.0441 1.0885 1.0857 1.2810 5.7035 8.3713 5.6674 5.4410 1.0837 1.0363 1.0864 1.0640 1.0630 1.0974 1.0996 1.0999 1.0980 1.0935 1.1018 1.0652 1.0768 1.0450 1.1060</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="99">0.0018 0.0054 0.0107 0.0178 0.0287 0.0321 0.0106 0.0249 0.0640 0.1225 0.1057 0.1243 0.1297 0.2067 0.1614 0.2321 0.2615 0.1972 0.7524 0.2788 0.3701 0.5627 0.5790 0.6442 0.5500 0.1803 0.2051 1.1393 1.2652 1.1156 1.2421 1.2106 0.3575 0.7611 1.1141 1.6713 2.2533 1.8786 0.8022 1.3621 1.2275 1.2455 1.6628 1.3898 2.6545 0.7703 1.5032 1.1456 3.1734 1.6804 1.7843 1.0091 1.4315 1.8385 2.3383 1.5571 3.2775 1.2162 1.0887 3.2284 1.1737 2.0687 1.1570 1.2026 1.3785 1.4075 1.7121 1.8844 2.0227 2.2240 1.8340 1.6563 1.4699 1.7471 2.3503 1.3811 1.2978 1.3788 1.3935 1.9023 8.7929 13.2442 9.2729 8.9357 5.6449 5.4446 5.7420 5.7301 5.8150 6.0778 6.2045 6.2146 6.2535 6.2602 6.3382 7.2524 7.8814 7.7747 8.9657</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="99">1.7368 0.9768 0.8829 8.8501 3.0224 2.3764 0.0855 0.4443 5.2875 3.7782 6.5326 4.6953 16.1640 3.7102 4.5523 15.7866 8.7048 3.4797 13.7409 6.4612 4.6783 11.2952 17.8309 8.7486 8.5681 67.2644 207.3071 61.1799 1.7423 1.2777 2.8605 9.8957 139.1931 5.9361 116.1174 4.7829 11.4372 13.3692 105.5564 5.4278 12.0729 8.1323 48.5350 62.9959 93.3155 16.4032 18.7348 12.1577 128.4653 72.1477 29.2944 18.6842 12.3066 3.1607 41.2850 14.0006 7.6752 27.9720 48.7966 14.0054 26.7217 258.6180 15.6410 12.6243 10.3140 32.6839 127.8614 40.1059 101.6807 75.7226 91.5649 38.2670 15.5695 11.2581 70.5821 29.6690 12.1379 19.5380 5.2919 64.5940 208.4128 301.0441 511.4516 486.9704 20.6563 22.0593 48.5465 38.6919 16.9144 14.7747 76.4927 0.8893 3.8693 16.7718 5.0796 258.8400 54.9365 93.3450 60.1667</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="35">8 8 8 8 8 8 7 7 7 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</array>
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                        x3="0.879516"
                        y3="-2.372312"
                        z3="1.50974"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.605108"
                        y3="-3.339727"
                        z3="-0.087108"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.321638"
                        y3="-2.429973"
                        z3="-1.308254"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.249074"
                        y3="0.55808"
                        z3="0.161322"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.757028"
                        y3="-0.276403"
                        z3="2.341587"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.632216"
                        y3="-1.09826"
                        z3="0.989372"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.198085"
                        y3="-0.20189"
                        z3="-2.072655"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.608029"
                        y3="-0.108021"
                        z3="-1.392463"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.437543"
                        y3="0.311941"
                        z3="1.539437"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.409346"
                        y3="2.884882"
                        z3="-2.07187"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.467542"
                        y3="1.604842"
                        z3="-2.911174"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.26059"
                        y3="1.634639"
                        z3="-2.988116"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.858178"
                        y3="2.99757"
                        z3="0.483438"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.991713"
                        y3="2.810747"
                        z3="-1.269976"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">270.13419999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H15N3O6/c1-5-3-14(11(18)13-9(5)16)8-2-6(15)7(20-8)4-19-10(12)17/h3,6-8,13,15H,2,4,12H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,12,15,14,17,10,13,11,18,20,16,9,8,7,2,5,6,4,3,1/CRV:3.3,5.3,9.3,10.3,11.3,16.1,17.1,18.1/rA:35OOOO1O1O1NNNCCCCCC3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;;;;;;s2;s1s7;s10s11;s1s10;s3s13;s7;s4s7s8;s15;s5s8s17;s17;s3s6s9;s10;s11;s12;s12;s13;s14;s14;s2;s15;s8;s19;s19;s19;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
