<?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-KIMIK2079</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000275971</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-Mar-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="1.72749"
                        y3="1.52069"
                        z3="0.50505"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.43605"
                        y3="1.57645"
                        z3="-0.12235"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.34265"
                        y3="0.41294"
                        z3="-1.46736"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.3604"
                        y3="-1.64804"
                        z3="1.27449"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.7325"
                        y3="0.26868"
                        z3="0.98365"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.06133"
                        y3="-0.04779"
                        z3="0.48828"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.27869"
                        y3="-1.17368"
                        z3="1.2309"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.36052"
                        y3="-0.19896"
                        z3="1.26267"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.35707"
                        y3="-0.33921"
                        z3="-0.22515"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.28772"
                        y3="0.54479"
                        z3="0.48024"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.70935"
                        y3="0.03261"
                        z3="-1.55708"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.82567"
                        y3="2.31941"
                        z3="-0.06793"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.10434"
                        y3="0.63609"
                        z3="-0.31397"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.04217"
                        y3="1.45043"
                        z3="-0.28357"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.28848"
                        y3="-1.30172"
                        z3="1.10164"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.16595"
                        y3="-0.04778"
                        z3="2.35699"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.37383"
                        y3="-1.44459"
                        z3="-0.1002"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-5.42394"
                        y3="-0.01257"
                        z3="-0.21428"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.74854"
                        y3="1.29564"
                        z3="0.9148"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.50316"
                        y3="1.10955"
                        z3="-1.63027"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.75483"
                        y3="-0.48265"
                        z3="-1.71318"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.35716"
                        y3="-0.2302"
                        z3="-2.40122"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.45824"
                        y3="2.79341"
                        z3="-0.99492"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.95217"
                        y3="3.06839"
                        z3="0.73716"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.9217"
                        y3="2.05021"
                        z3="-0.55021"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.29582"
                        y3="0.8735"
                        z3="0.61671"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.88352"
                        y3="0.72463"
                        z3="-1.09679"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
               </bondArray>
               <formula concise="C7H13N3O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">190.09259999999995</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/C7H13N3O4/c1-3-8-5-6(11)10(9-13)7(12)14-4-2/h8H,3-5H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,14,9,12,8,10,13,5,7,6,2,3,4,1/CRV:6.3,7.3,9.2,11.1,12.1,13.1/rA:27OO1O1O1NNN2CCC3CCC3CHHHHHHHHHHHHH/rB:;;;;;s4s6;s5;s5;s2s6s8;s9;s1;s1s3s6;s12;s8;s8;s9;s9;s5;s11;s11;s11;s12;s12;s14;s14;s14;/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-4936.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=000275971.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p 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">000275971</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">16 16 16 16 14 14 14 12 12 12 12 12 12 12 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="27">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 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="27">0 0 0 0 2 2 2 0 0 0 0 0 0 0 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="27">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="26">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 1 2 3 4 5 5 5 6 6 6 8 8 8 9 9 9 11 11 11 12 12 12 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">12 13 10 13 7 8 9 19 7 10 13 10 15 16 11 17 18 20 21 22 14 23 24 25 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.4739 1.3571 1.2039 1.1987 1.1819 1.4761 1.4902 1.0294 1.3661 1.4735 1.483 1.5219 1.1168 1.1217 1.527 1.1125 1.1158 1.0989 1.0959 1.096 1.5105 1.1041 1.1069 1.0975 1.0989 1.1015</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">12 8 8 9 7 7 10 4 5 5 5 10 10 15 5 5 5 11 11 17 2 2 6 9 9 9 20 20 21 1 1 1 14 14 23 1 1 3 12 12 12 25 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">1 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">13 9 19 19 10 13 13 6 10 15 16 15 16 16 11 17 18 17 18 18 6 8 8 20 21 22 21 22 22 14 23 24 23 24 24 3 6 6 25 26 27 26 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="44">117.437 114.4338 110.0715 110.2527 118.6901 124.2097 117.0986 119.7631 113.777 110.2144 107.6339 111.2811 108.2655 105.2221 115.4938 108.6928 105.8672 110.2599 110.0467 105.9833 117.3968 126.1026 116.4896 112.1045 112.2852 111.2652 106.7294 107.1317 106.9993 110.1097 108.1255 99.7346 113.2755 113.6463 110.9914 127.6444 107.2819 125.0655 111.4519 111.775 111.6218 107.5159 107.2286 106.9862</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">13 13 13 12 12 9 9 9 19 19 19 8 8 8 19 19 19 10 13 7 7 13 13 7 7 10 10 5 5 15 15 16 16 5 5 5 17 17 17 18 18 18 1 1 1 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">12 12 12 13 13 8 8 8 8 8 8 9 9 9 9 9 9 7 7 10 10 10 10 13 13 13 13 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="51">14 23 24 3 6 10 15 16 10 15 16 11 17 18 11 17 18 4 4 2 8 2 8 1 3 1 3 2 6 2 6 2 6 20 21 22 20 21 22 20 21 22 25 26 27 25 26 27 25 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="51">-72.5605 51.6775 167.6918 0.3635 179.3535 83.8666 -41.9269 -156.1716 -40.9398 -166.7333 79.022 -66.3034 58.1914 171.668 58.4071 -177.0981 -63.6214 -178.3425 1.1745 176.0455 -2.8244 -3.5057 177.6244 -87.7551 91.2678 91.7689 -89.2082 13.7586 -167.4832 138.9858 -42.256 -105.8457 72.9125 -45.4854 74.6616 -165.4348 -169.1611 -49.0142 70.8895 74.279 -165.5741 -45.6704 -170.5136 -50.17 69.6142 68.2784 -171.378 -51.5938 -59.6049 60.7387 -179.477</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">131</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">162</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">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 6105 NPrTT= 31209 LenC2= 5531 LenP2D= 18402.</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= 166 RedAO= T EigKep= 3.64D-03 NBF= 166</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166</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 17 out of a maximum of 131</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="75">0.00000 0.00173 0.00340 0.00387 0.00508 0.00615 0.00781 0.00820 0.00900 0.01562 0.02085 0.02971 0.03179 0.03667 0.04388 0.04949 0.05160 0.05369 0.05449 0.05518 0.05611 0.05678 0.05886 0.06450 0.10153 0.10218 0.11743 0.12479 0.13169 0.13609 0.13639 0.15360 0.15852 0.15975 0.15992 0.16014 0.16234 0.19562 0.21340 0.22169 0.22443 0.23819 0.24419 0.24724 0.25115 0.25424 0.26054 0.26113 0.27219 0.29110 0.29870 0.31361 0.31600 0.31993 0.32052 0.32388 0.32932 0.33224 0.33418 0.33708 0.33775 0.33876 0.33974 0.34109 0.34174 0.34524 0.35530 0.36772 0.38241 0.43093 0.54090 0.61857 0.84894 1.02403 1.04808</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.09641952D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00111488 0.00000066</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000040 0.00000008</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="121">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="121">2.85140 2.58455 2.36838 2.34495 2.38902 2.75025 2.79973 1.94023 2.70950 2.72020 2.79217 2.92447 2.08500 2.09867 2.93100 2.09369 2.09052 2.08715 2.08994 2.09100 2.88929 2.08607 2.07950 2.08925 2.08429 2.08303 2.02500 2.05287 1.96833 1.97483 2.05983 2.12335 2.09962 1.98878 1.99238 1.92158 1.93374 1.91877 1.84825 1.84203 2.03961 1.87900 1.86417 1.90947 1.90805 1.85460 2.07198 2.16986 2.03987 1.93938 1.95109 1.92203 1.87943 1.89382 1.87581 1.92779 1.88220 1.79444 1.95628 1.96745 1.92733 2.23345 1.89515 2.15434 1.90562 1.93788 1.93946 1.88955 1.88823 1.90177 -1.43582 0.70736 2.74406 -0.00253 3.11573 1.56614 -0.60152 -2.63253 -0.78135 -2.94901 1.30317 -1.11658 1.03906 3.02481 1.22810 -2.89945 -0.91370 -3.11701 0.05408 -3.13437 0.06310 -0.02185 -3.10757 -1.61230 1.50725 1.55944 -1.60419 0.25311 -2.94782 2.42228 -0.77865 -1.87899 1.20326 -0.99385 1.10642 -3.09281 -3.13381 -1.03353 1.05042 1.12509 -3.05782 -0.97388 -3.05973 -0.97768 1.14206 1.12414 -3.07699 -0.95726 -1.06335 1.01870 3.13844</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="121">0.00000 -0.00001 -0.00001 0.00001 -0.00006 0.00000 0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00003 0.00001 0.00002 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="121">0.00003 -0.00001 -0.00002 0.00000 0.00003 -0.00006 -0.00007 -0.00006 0.00010 -0.00004 -0.00008 0.00009 0.00005 0.00002 0.00002 0.00001 0.00002 -0.00003 -0.00005 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00003 0.00005 0.00018 0.00011 0.00011 -0.00009 0.00001 0.00008 -0.00007 0.00009 -0.00001 -0.00001 -0.00003 -0.00005 -0.00001 0.00003 0.00000 0.00005 -0.00001 -0.00006 0.00000 -0.00004 0.00001 0.00002 -0.00003 -0.00002 0.00002 -0.00001 0.00001 0.00004 0.00004 0.00005 -0.00011 0.00007 -0.00007 0.00002 -0.00005 0.00005 0.00000 -0.00003 0.00004 0.00001 0.00001 -0.00003 -0.00001 -0.00059 -0.00045 -0.00046 -0.00032 -0.00024 0.00027 0.00025 0.00027 -0.00023 -0.00026 -0.00024 -0.00035 -0.00035 -0.00032 0.00016 0.00016 0.00019 0.00026 0.00021 0.00021 0.00029 0.00025 0.00034 0.00070 0.00077 0.00065 0.00072 -0.00024 -0.00034 -0.00021 -0.00030 -0.00026 -0.00035 -0.00010 -0.00015 -0.00011 -0.00011 -0.00016 -0.00011 -0.00007 -0.00012 -0.00007 -0.00039 -0.00036 -0.00033 -0.00052 -0.00049 -0.00046 -0.00055 -0.00053 -0.00049</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="121">-0.00004 0.00004 0.00003 0.00001 -0.00016 0.00006 0.00006 0.00006 0.00019 -0.00002 -0.00003 -0.00009 -0.00005 -0.00001 -0.00002 -0.00001 -0.00001 0.00003 0.00005 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00003 -0.00003 -0.00019 -0.00013 -0.00013 0.00006 -0.00004 -0.00001 0.00003 -0.00009 0.00003 -0.00002 0.00006 0.00002 0.00002 -0.00004 0.00001 -0.00005 0.00002 0.00006 0.00000 0.00007 -0.00006 -0.00001 0.00003 0.00002 -0.00001 0.00001 -0.00001 -0.00004 -0.00001 -0.00005 0.00009 -0.00007 0.00007 -0.00002 0.00000 -0.00001 0.00001 0.00004 -0.00004 -0.00001 -0.00002 0.00002 0.00001 0.00027 0.00014 0.00014 0.00055 0.00055 -0.00043 -0.00045 -0.00048 0.00015 0.00012 0.00009 0.00041 0.00042 0.00040 -0.00017 -0.00016 -0.00018 -0.00018 -0.00014 0.00006 0.00001 0.00002 -0.00003 -0.00217 -0.00217 -0.00213 -0.00213 0.00033 0.00039 0.00034 0.00040 0.00040 0.00046 0.00005 0.00009 0.00005 0.00004 0.00009 0.00004 -0.00001 0.00004 -0.00001 0.00030 0.00028 0.00026 0.00042 0.00040 0.00037 0.00045 0.00043 0.00041</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="121">-0.00001 0.00003 0.00001 0.00001 -0.00013 0.00000 -0.00001 0.00000 0.00029 -0.00006 -0.00011 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00003 0.00007 -0.00005 0.00000 0.00002 -0.00003 0.00003 -0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00003 -0.00005 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00003 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00004 0.00004 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00032 -0.00031 -0.00032 0.00023 0.00031 -0.00015 -0.00020 -0.00021 -0.00008 -0.00013 -0.00015 0.00006 0.00007 0.00008 0.00000 0.00000 0.00001 0.00008 0.00007 0.00027 0.00031 0.00027 0.00031 -0.00148 -0.00140 -0.00148 -0.00141 0.00009 0.00005 0.00013 0.00010 0.00014 0.00011 -0.00006 -0.00006 -0.00006 -0.00007 -0.00007 -0.00007 -0.00008 -0.00008 -0.00008 -0.00008 -0.00008 -0.00008 -0.00010 -0.00010 -0.00009 -0.00010 -0.00010 -0.00009</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="121">2.85139 2.58458 2.36839 2.34496 2.38889 2.75025 2.79972 1.94024 2.70978 2.72014 2.79206 2.92447 2.08500 2.09868 2.93100 2.09369 2.09052 2.08715 2.08994 2.09099 2.88929 2.08607 2.07950 2.08924 2.08429 2.08303 2.02502 2.05285 1.96831 1.97480 2.05980 2.12331 2.09969 1.98873 1.99238 1.92161 1.93371 1.91879 1.84822 1.84204 2.03960 1.87902 1.86416 1.90947 1.90805 1.85461 2.07201 2.16981 2.03988 1.93938 1.95109 1.92204 1.87944 1.89382 1.87581 1.92782 1.88219 1.79442 1.95628 1.96745 1.92733 2.23341 1.89519 2.15435 1.90563 1.93789 1.93946 1.88954 1.88822 1.90177 -1.43615 0.70704 2.74374 -0.00230 3.11604 1.56599 -0.60173 -2.63274 -0.78143 -2.94914 1.30303 -1.11652 1.03913 3.02489 1.22809 -2.89944 -0.91369 -3.11693 0.05415 -3.13410 0.06341 -0.02158 -3.10726 -1.61378 1.50585 1.55796 -1.60560 0.25320 -2.94778 2.42242 -0.77856 -1.87885 1.20337 -0.99391 1.10637 -3.09287 -3.13388 -1.03360 1.05035 1.12501 -3.05790 -0.97396 -3.05982 -0.97776 1.14198 1.12404 -3.07709 -0.95735 -1.06344 1.01861 3.13835</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">0.000059 0.000011 0.003896 0.001115</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">-9.372016e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="26">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 1 2 3 4 5 5 5 6 6 6 8 8 8 9 9 9 11 11 11 12 12 12 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">12 13 10 13 7 8 9 19 7 10 13 10 15 16 11 17 18 20 21 22 14 23 24 25 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.5089 1.3677 1.2533 1.2409 1.2642 1.4554 1.4816 1.0267 1.4338 1.4395 1.4776 1.5476 1.1033 1.1106 1.551 1.1079 1.1063 1.1045 1.106 1.1065 1.5289 1.1039 1.1004 1.1056 1.103 1.1023</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">12 8 8 9 7 7 10 4 5 5 5 10 10 15 5 5 5 11 11 17 2 2 6 9 9 9 20 20 21 1 1 1 14 14 23 1 1 3 12 12 12 25 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">1 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">13 9 19 19 10 13 13 6 10 15 16 15 16 16 11 17 18 17 18 18 6 8 8 20 21 22 21 22 22 14 23 24 23 24 24 3 6 6 25 26 27 26 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="44">116.0241 117.6207 112.7769 113.1491 118.0198 121.6589 120.2996 113.9485 114.1551 110.0987 110.795 109.9372 105.8968 105.5403 116.8612 107.6589 106.8089 109.4044 109.3231 106.261 118.7157 124.3238 116.8757 111.1185 111.7892 110.1245 107.6836 108.508 107.4761 110.454 107.8419 102.8139 112.0867 112.7267 110.4277 127.9675 108.5839 123.4346 109.1837 111.0324 111.1228 108.2634 108.1878 108.9634</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="50">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">13 13 13 12 12 9 9 9 19 19 19 8 8 8 19 19 19 10 13 7 7 13 13 7 7 10 10 5 5 15 15 16 16 5 5 5 17 17 17 18 18 18 1 1 1 23 23 23 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="50">12 12 12 13 13 8 8 8 8 8 8 9 9 9 9 9 9 7 7 10 10 10 10 13 13 13 13 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="50">14 23 24 3 6 10 15 16 10 15 16 11 17 18 11 17 18 4 4 2 8 2 8 1 3 1 3 2 6 2 6 2 6 20 21 22 20 21 22 20 21 22 25 26 27 25 26 27 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="50">-82.2665 40.5285 157.223 -0.1449 178.5184 89.7331 -34.4647 -150.8327 -44.7678 -168.9657 74.6664 -63.9753 59.534 173.309 70.3647 -166.126 -52.3511 -178.5915 3.0983 -179.5863 3.6153 -1.2522 -178.0506 -92.3782 86.359 89.3495 -91.9133 14.5022 -168.8979 138.7865 -44.6136 -107.6582 68.9417 -56.9436 63.3933 -177.2052 -179.5539 -59.2169 60.1845 64.4626 -175.2004 -55.799 -175.3098 -56.0169 65.4351 64.4084 -176.2987 -54.8467 -60.9254 58.3675</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1.727488"
                                 y3="1.520688"
                                 z3="0.505049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.436046"
                                 y3="1.576445"
                                 z3="-0.122346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.342654"
                                 y3="0.412936"
                                 z3="-1.467355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.360395"
                                 y3="-1.648043"
                                 z3="1.27449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.732495"
                                 y3="0.268678"
                                 z3="0.983651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.061331"
                                 y3="-0.047788"
                                 z3="0.488283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.278691"
                                 y3="-1.173683"
                                 z3="1.230899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.360523"
                                 y3="-0.198959"
                                 z3="1.26267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.357067"
                                 y3="-0.339211"
                                 z3="-0.225153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.287717"
                                 y3="0.544785"
                                 z3="0.480236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.709349"
                                 y3="0.032605"
                                 z3="-1.557076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.82567"
                                 y3="2.319414"
                                 z3="-0.067934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.104336"
                                 y3="0.636086"
                                 z3="-0.313968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.042174"
                                 y3="1.450429"
                                 z3="-0.283572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.288478"
                                 y3="-1.301724"
                                 z3="1.101636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.165953"
                                 y3="-0.047783"
                                 z3="2.356995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.373829"
                                 y3="-1.44459"
                                 z3="-0.100196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-5.42394"
                                 y3="-0.012566"
                                 z3="-0.214281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.748543"
                                 y3="1.295643"
                                 z3="0.914799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.503164"
                                 y3="1.109547"
                                 z3="-1.630274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.754825"
                                 y3="-0.482652"
                                 z3="-1.713181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.35716"
                                 y3="-0.230199"
                                 z3="-2.401219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.45824"
                                 y3="2.793414"
                                 z3="-0.994922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.952166"
                                 y3="3.068385"
                                 z3="0.737155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.921704"
                                 y3="2.050214"
                                 z3="-0.550207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.295824"
                                 y3="0.873504"
                                 z3="0.616707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.883515"
                                 y3="0.724629"
                                 z3="-1.096785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                        </bondArray>
                        <formula concise="C7H13N3O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">190.09259999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H13N3O4/c1-3-8-5-6(11)10(9-13)7(12)14-4-2/h8H,3-5H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,14,9,12,8,10,13,5,7,6,2,3,4,1/CRV:6.3,7.3,9.2,11.1,12.1,13.1/rA:27OO1O1O1NNN2CCC3CCC3CHHHHHHHHHHHHH/rB:;;;;;s4s6;s5;s5;s2s6s8;s9;s1;s1s3s6;s12;s8;s8;s9;s9;s5;s11;s11;s11;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 3.225629 0.000000 2.294687 3.299087 0.000000 3.281410 4.490942 3.430111 0.000000 5.622100 2.864814 5.637852 5.449398 0.000000 2.288335 2.291973 2.382976 2.206016 3.839096 0.000000 3.144122 3.512093 3.306048 1.181948 4.269795 1.366149 0.000000 4.499223 2.434129 4.641225 3.993146 1.476090 2.547137 2.813636 0.000000 6.404235 3.494663 5.881803 6.054035 1.490244 4.485104 4.930181 2.493888 0.000000 3.169300 1.203922 3.275568 3.528715 2.511295 1.473478 2.443412 1.521930 3.271075 0.000000 6.002162 3.099968 5.067093 6.045217 2.551776 4.290453 5.013222 3.134313 1.527025 3.205818 0.000000 1.473864 4.326336 2.791482 4.437324 6.951322 3.681656 4.513956 5.916866 7.660595 4.513286 7.081914 0.000000 1.357066 2.715609 1.198705 2.793924 5.021328 1.482953 2.518644 3.897222 5.548515 2.522105 5.008100 2.420148 0.000000 2.446350 5.482041 3.124923 4.384065 7.965417 4.322907 4.831500 6.790131 8.587984 5.459975 7.982365 1.510469 3.048765 0.000000 4.944685 3.241702 4.767063 3.669345 2.136649 2.733159 2.573608 1.116787 2.639292 2.190264 3.296674 6.374562 4.155747 7.040618 0.000000 4.587885 3.052542 5.210397 4.020918 2.107196 2.907383 2.917538 1.121721 3.399029 2.155147 4.208145 6.033258 4.277442 6.910722 1.778569 0.000000 6.810673 4.213990 6.164228 5.900210 2.126340 4.687004 4.846767 2.731740 1.112546 3.717338 2.178563 8.124134 5.863890 8.901903 2.411120 3.586582 0.000000 7.349233 4.293799 6.894784 7.135715 2.091680 5.530193 5.996394 3.405973 1.115811 4.230997 2.178293 8.574125 6.561179 9.578751 3.636576 4.150564 1.779450 0.000000 5.495949 2.549934 5.689826 5.907276 1.029396 4.062248 4.734565 2.069166 2.083876 2.609271 2.776142 6.725634 5.049289 7.883865 2.985467 2.527709 2.988323 2.406904 0.000000 5.664659 2.600926 4.898343 6.300489 2.755405 4.305036 5.263257 3.374454 2.191441 3.111497 1.098942 6.630145 4.815172 7.672153 3.840966 4.361864 3.102066 2.636959 2.563638 0.000000 5.387490 2.917159 4.201410 5.217217 2.965339 3.600873 4.283381 3.015235 2.191343 2.831803 1.095890 6.457580 4.254703 7.209700 2.968426 4.135482 2.479560 3.097072 3.325070 1.761245 0.000000 6.966702 4.121909 5.811506 6.943454 3.477992 5.282571 5.964357 4.172723 2.178795 4.280755 1.096039 7.971060 5.910584 8.823704 4.206852 5.241685 2.601871 2.442966 3.700619 1.765952 1.761989 0.000000 2.098510 4.172273 2.671030 5.107057 6.972391 4.002187 5.044063 6.105038 7.540179 4.611357 6.780652 1.104078 2.636440 2.195102 6.610374 6.378943 8.089399 8.403076 6.664421 6.227152 6.198754 7.587462 0.000000 1.987228 4.713919 3.808123 5.006711 7.251470 4.257863 5.038491 6.259103 8.121738 4.940766 7.671717 1.106855 3.230389 2.201768 6.833378 6.207216 8.645132 8.975335 6.933518 7.149339 7.154282 8.611405 1.821994 0.000000 3.405434 6.389719 4.041217 5.448811 8.967818 5.394747 5.926502 7.834292 9.587002 6.471865 8.920740 2.167583 4.077728 1.097456 8.121010 7.942814 9.940981 10.554632 8.825463 8.545747 8.166824 9.732618 2.611278 2.563797 0.000000 2.650974 5.821912 3.643714 3.925254 8.059427 4.335459 4.550337 6.773064 8.777923 5.594874 8.337580 2.172727 3.332884 1.098946 6.951245 6.755141 9.002799 9.795380 8.060949 8.119658 7.548456 9.230394 3.108073 2.576320 1.771457 0.000000 2.801434 5.474747 2.586590 4.197458 7.908205 4.209294 4.692170 6.738550 8.354561 5.409342 7.638216 2.172765 2.888681 1.101487 6.858036 7.008657 8.595489 9.378219 7.913333 7.415915 6.775325 8.397736 2.514290 3.118323 1.770243 1.768677 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3118247 0.3502087 0.3174032</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="49">-14.09152 -13.99139 -10.08377 -10.04662 -9.97581 -9.95087 -9.92448 -9.90236 -9.87924 -1.15151 -1.06869 -1.03162 -0.98843 -0.91052 -0.83462 -0.73355 -0.69599 -0.67652 -0.65474 -0.61671 -0.57679 -0.54483 -0.51182 -0.49263 -0.48140 -0.47509 -0.44957 -0.44407 -0.43310 -0.43105 -0.42210 -0.39862 -0.39329 -0.38993 -0.38378 -0.36694 -0.36387 -0.36037 -0.35155 -0.34328 -0.32280 -0.31245 -0.29760 -0.29404 -0.28754 -0.27384 -0.25863 -0.20483 -0.18169</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="112">-0.12186 -0.07579 -0.05498 0.03755 0.06454 0.08041 0.08875 0.10051 0.10221 0.10795 0.11443 0.12786 0.13383 0.14209 0.14875 0.14995 0.15781 0.16753 0.17019 0.17516 0.17787 0.18837 0.19301 0.20712 0.21811 0.22382 0.23074 0.23677 0.25040 0.26465 0.26959 0.27516 0.28467 0.29928 0.30336 0.30588 0.32367 0.33639 0.34045 0.36180 0.36344 0.37091 0.38834 0.40130 0.41463 0.42707 0.43674 0.45608 0.46856 0.50189 0.52043 0.52409 0.55238 0.56856 0.57260 0.58870 0.61060 0.61733 0.66253 0.68565 0.69821 0.72190 0.73339 0.75455 0.78818 0.79723 0.81697 0.83196 0.85466 0.85760 0.87567 0.89724 0.89950 0.90731 0.92764 0.97587 0.97843 1.00182 1.02008 1.05308 1.06845 1.08612 1.08905 1.10655 1.11054 1.12913 1.13689 1.15820 1.21346 1.24425 1.26586 1.38888 1.42485 1.45900 1.63111 1.65783 1.69298 1.71292 22.35231 22.40626 22.46411 22.51431 22.59275 22.60716 22.65350 31.30225 31.46049 31.49041 41.47568 41.48969 41.49917 41.52322</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="166">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</array>
                     <array dataType="xsd:string"
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                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                             dictRef="g:totaloccup"
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.4771 -0.2868 -7.1903 9.9559 3.2494 3.1461</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">126.6760 -83.2101 -24.4761 40.1705 -1.6479 -39.2443 29.8333 -28.2563 -14.9481 -2.4965</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3424.4389 -709.7758 -536.0569 -180.7770 127.8135 -181.7831 81.1145 25.1675 80.3501 -644.9153 -732.3533 -216.0619 35.8081 -18.3410 -81.7079</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="1.772888"
                                 y3="1.546435"
                                 z3="0.493576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.456547"
                                 y3="1.688652"
                                 z3="-0.176643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.426536"
                                 y3="0.502653"
                                 z3="-1.577454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.453307"
                                 y3="-1.68509"
                                 z3="0.889513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.690716"
                                 y3="0.289675"
                                 z3="0.983576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.057782"
                                 y3="0.006259"
                                 z3="0.326105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.261977"
                                 y3="-1.266865"
                                 z3="0.953204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.332389"
                                 y3="-0.194889"
                                 z3="1.179148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.482091"
                                 y3="-0.309596"
                                 z3="-0.116245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.261578"
                                 y3="0.579882"
                                 z3="0.37414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.96349"
                                 y3="-0.078145"
                                 z3="-1.559552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.945064"
                                 y3="2.323417"
                                 z3="-0.053293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.148726"
                                 y3="0.704356"
                                 z3="-0.384996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.210384"
                                 y3="1.465344"
                                 z3="-0.034515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.27587"
                                 y3="-1.270944"
                                 z3="0.941955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.032786"
                                 y3="-0.109033"
                                 z3="2.24509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.557033"
                                 y3="-1.397813"
                                 z3="0.077882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-5.508901"
                                 y3="0.092351"
                                 z3="-0.027363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.755962"
                                 y3="1.313808"
                                 z3="1.016223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.870339"
                                 y3="0.999917"
                                 z3="-1.780837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.971538"
                                 y3="-0.540647"
                                 z3="-1.718455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.660933"
                                 y3="-0.527955"
                                 z3="-2.291402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.684206"
                                 y3="2.656039"
                                 z3="-1.073054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.005774"
                                 y3="3.185369"
                                 z3="0.628089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.070629"
                                 y3="2.079443"
                                 z3="-0.358817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.418052"
                                 y3="1.088459"
                                 z3="0.981039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.119947"
                                 y3="0.609122"
                                 z3="-0.722812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                        </bondArray>
                        <formula concise="C7H13N3O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">190.09259999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H13N3O4/c1-3-8-5-6(11)10(9-13)7(12)14-4-2/h8H,3-5H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,14,9,12,8,10,13,5,7,6,2,3,4,1/CRV:6.3,7.3,9.2,11.1,12.1,13.1/rA:27OO1O1O1NNN2CCC3CCC3CHHHHHHHHHHHHH/rB:;;;;;s4s6;s5;s5;s2s6s8;s9;s1;s1s3s6;s12;s8;s8;s9;s9;s5;s11;s11;s11;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 3.301313 0.000000 2.344911 3.417752 0.000000 3.271338 4.581056 3.297403 0.000000 5.627656 2.880062 5.726300 5.510855 0.000000 2.311228 2.318705 2.396546 2.263974 3.816259 0.000000 3.226262 3.600688 3.300246 1.264213 4.248238 1.433804 0.000000 4.511709 2.480523 4.713273 4.078736 1.455370 2.545793 2.816189 0.000000 6.552976 3.626370 6.140582 6.175150 1.481556 4.572295 4.956437 2.512452 0.000000 3.186922 1.253294 3.322746 3.572997 2.521180 1.439465 2.463130 1.547561 3.376885 0.000000 6.305603 3.364339 5.421257 6.158074 2.584028 4.442236 5.057823 3.189764 1.551016 3.387107 0.000000 1.508895 4.448855 2.818541 4.379766 7.017462 3.721499 4.593704 5.975976 7.880314 4.573669 7.467559 0.000000 1.367685 2.792793 1.240895 2.725178 5.046301 1.477553 2.542207 3.920887 5.727690 2.530088 5.303456 2.440945 0.000000 2.495364 5.673109 3.325244 4.287254 8.052707 4.416229 4.902089 6.858370 8.872216 5.558184 8.456969 1.528946 3.174223 0.000000 4.952889 3.268296 4.816729 3.752470 2.106906 2.730651 2.537875 1.103336 2.628952 2.185580 3.244745 6.416237 4.170188 7.107198 0.000000 4.504612 3.070589 5.191620 4.058866 2.121112 2.840118 2.876714 1.110570 3.408112 2.137714 4.266600 5.998197 4.207253 6.830259 1.762750 0.000000 6.993519 4.382244 6.492689 6.071693 2.102000 4.830068 4.899612 2.758415 1.107934 3.854747 2.185179 8.375334 6.098283 9.223769 2.442626 3.567852 0.000000 7.443802 4.357985 7.118385 7.243776 2.089672 5.578558 6.009327 3.410044 1.106255 4.294024 2.182880 8.743445 6.695255 9.815786 3.640142 4.157881 1.771360 0.000000 5.558368 2.617393 5.851787 6.012148 1.026728 4.090304 4.775738 2.080689 2.108362 2.678221 2.935169 6.860533 5.137198 8.036771 2.979451 2.550279 2.979108 2.377777 0.000000 6.108817 2.978958 5.324051 6.533088 2.859841 4.566913 5.448790 3.543213 2.204526 3.409690 1.104474 7.154423 5.217925 8.280359 3.887510 4.562287 3.110546 2.565781 2.816941 0.000000 5.635474 3.105182 4.522323 5.262176 2.916783 3.695417 4.256850 2.987333 2.214098 2.925491 1.105951 6.780988 4.506076 7.644584 2.845183 4.096002 2.544672 3.114271 3.395996 1.784677 0.000000 7.311173 4.433243 6.215235 6.988641 3.512168 5.422453 5.942095 4.192584 2.193393 4.459600 1.106508 8.425594 6.237396 9.368407 4.085970 5.259507 2.526055 2.495937 3.892486 1.794466 1.783952 0.000000 2.125101 4.345713 2.544253 4.920588 7.104156 3.984605 5.036078 6.194064 7.814492 4.687644 7.204464 1.103901 2.576856 2.196710 6.639564 6.395758 8.378180 8.648292 6.902349 6.797481 6.528612 8.097731 0.000000 2.055287 4.774940 3.815151 5.118580 7.304409 4.346100 5.239895 6.342381 8.296802 5.006330 8.000433 1.100421 3.260428 2.201957 6.917586 6.233367 8.860267 9.082734 7.026696 7.606579 7.424130 9.005031 1.810382 0.000000 3.447574 6.541401 4.153403 5.367966 9.042481 5.467709 6.003525 7.895733 9.849914 6.548493 9.365483 2.161226 4.156065 1.105581 8.178518 7.875803 10.245677 10.769626 8.965804 9.117479 8.566793 10.258494 2.556876 2.541788 0.000000 2.728415 6.017588 3.979727 4.060870 8.148017 4.540049 4.777162 6.874204 9.075854 5.734559 8.835486 2.182809 3.563997 1.102959 7.097669 6.681700 9.356783 10.027636 8.177195 8.736888 8.034133 9.785173 3.111724 2.552672 1.789726 0.000000 2.804788 5.706221 2.827757 3.869621 8.001266 4.238496 4.605680 6.774697 8.672198 5.492264 8.155637 2.183440 2.991879 1.102292 6.871140 6.868792 8.941973 9.667750 8.096342 8.069498 7.252753 8.992067 2.524656 3.115022 1.788332 1.794920 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3417520 0.3290072 0.3041171</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= 162 162 162 162 162 MxSgAt= 27 MxSgA2= 27.</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 6105 NPrTT= 31209 LenC2= 5499 LenP2D= 18226.</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= 166 RedAO= T EigKep= 3.78D-03 NBF= 166</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166</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= 161 161 161 161 161 MxSgAt= 27 MxSgA2= 27.</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">-738.257267137719</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.243259154701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.014007983018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.075928864837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.167330289864</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.431199592775</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.644729272062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.462154489310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.030954896535</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.904709166207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.557445323103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.582724695483</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.678015529276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.650342475902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.067617780419</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.675609753935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025267278033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.682575667339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006965913404</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.683328492367</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000752825029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.683362522534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034030166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.683363575408</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001052874</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.683344217405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000019358003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.683343918219</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000299186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.683344395191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000476972</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.683344416258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.683344425916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009658</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.683344428159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002243</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.683344428274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.683344428292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.683344428299</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">-738.683344428</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.362922420449e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.620049845267e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.199584901770e+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=98502503.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      103264 IEndB=      103264 NGot=   402653184 MDV=   306479330</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   306479330 LenY=   306451333</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=  13861 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">3.31627812e-01 7.49609618e-01 -5.44095110e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="27">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="27">8 8 8 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008791838 -0.002136982 0.013344957</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010696790 0.060294718 -0.032667272</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010550343 -0.014232360 -0.064265663</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.120988635 -0.044351543 -0.001036474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006167973 -0.007200959 -0.003931766</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006780158 0.030043479 -0.021541742</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.124974293 0.013359974 0.023473182</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010846539 -0.008029969 0.015909864</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012751915 0.001228391 0.008528543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024074518 -0.059113234 0.029651516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001735026 0.002032923 -0.008957140</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000477296 0.011858384 0.006331882</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013983308 0.008252811 0.054296675</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009326400 -0.008425344 -0.004837562</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000077349 0.009048004 0.000506390</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003402009 -0.001647601 -0.007669657</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000486481 0.003777185 0.001363771</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004934749 -0.001732261 -0.000973006</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002042915 0.001798269 0.001998088</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000804228 0.003838532 0.001184905</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005864100 -0.003302341 -0.000777907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004435622 -0.003483955 -0.004519226</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001859148 0.000981978 -0.000552204</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004880329 0.001423840 -0.006907998</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002669841 0.004672867 -0.000900701</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000278307 0.000483121 0.004487155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001108283 0.000562072 -0.001538609</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.124974293</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.025757348</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-738.705834112663</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.707041131513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001207018850</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.706958036053</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000083095460</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.707050218813</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000092182760</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.707052407986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002189173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.707021677634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000030730352</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.707020434675</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001242958</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.707021977491</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001542815</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.707021952994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000024497</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.707021990171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000037177</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.707022007761</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017590</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.707022008399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000638</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.707022008443</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.707022008443</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-738.707022008</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.354814402999e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.588484322609e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.184437257680e+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=98502503.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      103264 IEndB=      103264 NGot=   402653184 MDV=   306479330</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   306479330 LenY=   306451333</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=  13861 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">
                  <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="166">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="166">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="166">-18.840771 -18.832870 -18.799148 -18.788169 -14.159963 -14.101564 -13.989915 -10.089776 -10.044147 -9.978803 -9.951845 -9.925357 -9.907828 -9.881925 -1.097429 -1.050491 -0.999148 -0.973238 -0.895877 -0.833081 -0.729724 -0.693863 -0.676861 -0.653921 -0.614920 -0.579287 -0.545221 -0.513616 -0.493353 -0.478528 -0.463498 -0.446914 -0.438867 -0.426414 -0.422748 -0.417706 -0.390924 -0.386836 -0.379947 -0.378529 -0.369111 -0.363110 -0.354178 -0.346919 -0.345503 -0.322201 -0.314425 -0.299584 -0.292356 -0.286749 -0.270271 -0.252854 -0.226742 -0.178506 -0.149471 -0.087967 -0.062338 0.022825 0.060921 0.068327 0.081449 0.091671 0.095858 0.105242 0.110350 0.114585 0.129938 0.133311 0.141163 0.144128 0.159947 0.165068 0.169088 0.173009 0.175157 0.182012 0.184178 0.197975 0.210455 0.216630 0.223880 0.226343 0.244508 0.259873 0.264563 0.266936 0.276272 0.291311 0.291414 0.302957 0.319947 0.332196 0.334243 0.345044 0.357521 0.359675 0.382660 0.393629 0.405009 0.418867 0.434038 0.440524 0.448035 0.483551 0.492396 0.506621 0.545733 0.568650 0.578442 0.591977 0.609273 0.615765 0.654039 0.679740 0.693421 0.720658 0.736573 0.738573 0.770865 0.792442 0.815074 0.820791 0.842053 0.857279 0.874133 0.895257 0.901691 0.906069 0.916486 0.965584 0.978501 0.988355 1.027448 1.046430 1.065197 1.076562 1.091604 1.096504 1.105725 1.119202 1.126731 1.131672 1.196612 1.231598 1.246115 1.380374 1.410188 1.440596 1.612059 1.636425 1.689001 1.701903 22.340155 22.395195 22.462226 22.513819 22.587246 22.597291 22.641416 31.278590 31.443092 31.489067 41.444505 41.478840 41.487720 41.518980</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2480S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-19T18:50:57.000+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">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">O O O O N N N C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">-0.207662 -0.174362 -0.139153 -0.162786 -0.275671 -0.254582 0.078152 -0.517055 -0.392299 0.287953 -0.666049 -0.251393 0.243354 -0.680255 0.258932 0.275193 0.213845 0.220424 0.276039 0.234856 0.215133 0.219966 0.237634 0.229807 0.229052 0.240128 0.260800</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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>
                        </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="166">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="166">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="166">1.13244 0.85923 0.95940 0.87956 1.10108 1.12222 1.18603 0.29679 0.30444 0.37172 1.13255 0.85911 0.97883 0.86912 1.29768 1.03799 1.03037 0.43394 0.23860 0.33227 1.13258 0.85908 0.98422 0.85006 1.18043 1.13692 1.04797 0.38167 0.38351 0.21289 1.13275 0.85883 0.99581 0.92525 0.99126 1.23173 1.06802 0.20965 0.40550 0.37513 1.15927 0.83116 0.82972 0.70761 0.95457 0.97759 1.13554 0.17176 0.16051 0.36381 1.15950 0.83057 0.85039 0.75052 0.98020 0.95907 1.06546 0.16415 0.14722 0.33966 1.16060 0.82943 0.97397 0.86333 1.00816 0.83224 0.81431 0.04630 0.14590 0.21620 1.17428 0.81418 0.73152 0.66138 0.80632 0.92915 0.92334 0.07828 0.16870 0.20887 1.17436 0.81432 0.73422 0.60672 0.88250 0.91484 0.81985 0.15958 0.20783 0.06949 1.17470 0.81394 0.80897 0.25547 0.83682 0.83878 0.75909 0.06047 0.05832 0.11971 1.17427 0.81438 0.72743 0.67390 0.91139 0.92290 0.86915 0.20057 0.22218 0.12841 1.17448 0.81418 0.75530 0.61269 0.75030 0.85903 0.95644 0.03789 0.12189 0.16995 1.17452 0.81421 0.80297 0.17888 0.81069 0.79492 0.84706 0.09356 0.12637 0.07596 1.17421 0.81442 0.72758 0.67771 0.86892 0.91255 0.94258 0.12627 0.18362 0.22702 0.50698 0.23430 0.50647 0.22089 0.51542 0.27292 0.51575 0.26493 0.50068 0.21563 0.50877 0.26480 0.51212 0.27648 0.50894 0.27872 0.51003 0.24649 0.51500 0.24879 0.50575 0.27119 0.50758 0.25577 0.50757 0.23597</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">O O O O N N N C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">-0.212927 -0.210464 -0.169321 -0.193920 -0.291543 -0.246744 0.109554 -0.496012 -0.383708 0.273740 -0.644571 -0.252143 0.280877 -0.654886 0.258722 0.272640 0.211663 0.219320 0.283693 0.226425 0.211397 0.212342 0.243475 0.236211 0.223064 0.236650 0.256466</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">3.21280586e-01 6.82645009e-01 2.36179476e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.8166 1.7351 0.6003</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.0094</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-70.0227 -82.1345 -88.2692</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">11.3842 3.0789 2.9697</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.1195 -1.9924 -8.1271 11.3842 3.0789 2.9697</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">112.8785 -84.9960 -8.6959 42.8783 2.6993 -26.9103 29.2758 -32.1824 -8.7688 -4.0995</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3519.5129 -748.0470 -489.3783 -180.4112 86.5419 -188.3710 62.4377 12.5726 57.4155 -673.9139 -758.6359 -208.9067 34.6005 -23.5838 -90.9573</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-738.707022</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.497E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.227E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">7.5235774,-1.4812892,-6.0422883,8.463879,2.2891076,2.2079151</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C7H13N3O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.3212806 0.682645 0.2361795</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.7728882"
                        y3="1.5464347"
                        z3="0.49357643">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000014411 -0.000006692 0.000002499</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000009879 -0.000008900 0.000010303</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000003245 0.000000878 -0.000009017</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000059348 0.000002796 -0.000006802</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000009125 0.000006371 0.000011389</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000018623 -0.000012365 0.000005567</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000052055 -0.000012964 -0.000016737</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000000633 -0.000006257 0.000003579</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000001467 -0.000003353 -0.000006758</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000009912 0.000015109 -0.000001579</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000010299 0.000018292 0.000014458</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000008880 -0.000011612 -0.000011053</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000023720 0.000016641 -0.000005223</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000005681 0.000019729 0.000010062</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000001815 -0.000003203 -0.000004966</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000001637 -0.000012808 -0.000005299</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000004189 -0.000001455 -0.000007217</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000004917 0.000003979 0.000003373</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000000174 -0.000004414 0.000009247</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000002702 0.000010886 0.000005331</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000001249 0.000003034 -0.000005132</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000004052 0.000005043 -0.000000003</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000004161 0.000010670 0.000002958</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000000304 -0.000009549 0.000005297</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000003376 -0.000001831 0.000000852</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000003655 -0.000008205 0.000000541</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000007203 -0.000009818 -0.000005671</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.45654652"
                        y3="1.68865201"
                        z3="-0.1766429"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.42653589"
                        y3="0.50265319"
                        z3="-1.57745437"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.45330678"
                        y3="-1.68509029"
                        z3="0.8895126"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.69071615"
                        y3="0.28967517"
                        z3="0.98357649"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.05778215"
                        y3="0.00625921"
                        z3="0.32610495"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.26197704"
                        y3="-1.26686481"
                        z3="0.9532041"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.33238947"
                        y3="-0.19488898"
                        z3="1.17914773"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.4820909"
                        y3="-0.30959614"
                        z3="-0.11624522"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.26157778"
                        y3="0.57988171"
                        z3="0.37413962"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.9634902"
                        y3="-0.07814508"
                        z3="-1.55955205"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.94506372"
                        y3="2.32341703"
                        z3="-0.05329294"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.14872616"
                        y3="0.70435624"
                        z3="-0.38499578"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.21038423"
                        y3="1.46534439"
                        z3="-0.0345155"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.27587013"
                        y3="-1.2709441"
                        z3="0.94195472"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.03278611"
                        y3="-0.10903296"
                        z3="2.24509016"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.55703322"
                        y3="-1.39781289"
                        z3="0.0778819"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-5.50890055"
                        y3="0.09235133"
                        z3="-0.02736315"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.75596162"
                        y3="1.3138076"
                        z3="1.01622331"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.87033854"
                        y3="0.99991704"
                        z3="-1.78083748"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.97153791"
                        y3="-0.54064714"
                        z3="-1.71845458"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.66093277"
                        y3="-0.52795471"
                        z3="-2.29140194"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.68420576"
                        y3="2.65603865"
                        z3="-1.07305427"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.00577358"
                        y3="3.18536867"
                        z3="0.62808874"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.07062923"
                        y3="2.07944284"
                        z3="-0.35881708"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.41805152"
                        y3="1.08845918"
                        z3="0.98103907"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.11994661"
                        y3="0.60912213"
                        z3="-0.72281154"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">190.09259999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H13N3O4/c1-3-8-5-6(11)10(9-13)7(12)14-4-2/h8H,3-5H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,14,9,12,8,10,13,5,7,6,2,3,4,1/CRV:6.3,7.3,9.2,11.1,12.1,13.1/rA:27OO1O1O1NNN2CCC3CCC3CHHHHHHHHHHHHH/rB:;;;;;s4s6;s5;s5;s2s6s8;s9;s1;s1s3s6;s12;s8;s8;s9;s9;s5;s11;s11;s11;s12;s12;s14;s14;s14;/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-KIMIK2079</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000275971</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-Mar-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">75</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C7H13N3O4)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.77289"
                        y3="1.54644"
                        z3="0.49358"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.45655"
                        y3="1.68865"
                        z3="-0.17664"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.42654"
                        y3="0.50265"
                        z3="-1.57745"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.45331"
                        y3="-1.68509"
                        z3="0.88951"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.69072"
                        y3="0.28968"
                        z3="0.98358"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.05778"
                        y3="0.00626"
                        z3="0.32611"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.26198"
                        y3="-1.26687"
                        z3="0.9532"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.33239"
                        y3="-0.19489"
                        z3="1.17915"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.48209"
                        y3="-0.3096"
                        z3="-0.11625"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.26158"
                        y3="0.57988"
                        z3="0.37414"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.96349"
                        y3="-0.07815"
                        z3="-1.55955"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.94506"
                        y3="2.32342"
                        z3="-0.05329"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.14873"
                        y3="0.70436"
                        z3="-0.3850"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.21038"
                        y3="1.46534"
                        z3="-0.03452"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.27587"
                        y3="-1.27094"
                        z3="0.94196"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.03279"
                        y3="-0.10903"
                        z3="2.24509"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.55703"
                        y3="-1.39781"
                        z3="0.07788"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-5.5089"
                        y3="0.09235"
                        z3="-0.02736"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.75596"
                        y3="1.31381"
                        z3="1.01622"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.87034"
                        y3="0.99992"
                        z3="-1.78084"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.97154"
                        y3="-0.54065"
                        z3="-1.71846"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.66093"
                        y3="-0.52796"
                        z3="-2.2914"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.68421"
                        y3="2.65604"
                        z3="-1.07305"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.00577"
                        y3="3.18537"
                        z3="0.62809"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.07063"
                        y3="2.07944"
                        z3="-0.35882"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.41805"
                        y3="1.08846"
                        z3="0.98104"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.11995"
                        y3="0.60912"
                        z3="-0.72281"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
               </bondArray>
               <formula concise="C7H13N3O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">190.09259999999995</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/C7H13N3O4/c1-3-8-5-6(11)10(9-13)7(12)14-4-2/h8H,3-5H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,14,9,12,8,10,13,5,7,6,2,3,4,1/CRV:6.3,7.3,9.2,11.1,12.1,13.1/rA:27OO1O1O1NNN2CCC3CCC3CHHHHHHHHHHHHH/rB:;;;;;s4s6;s5;s5;s2s6s8;s9;s1;s1s3s6;s12;s8;s8;s9;s9;s5;s11;s11;s11;s12;s12;s14;s14;s14;/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-5792.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=000275971-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000275971</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">16 16 16 16 14 14 14 12 12 12 12 12 12 12 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="27">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 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="27">0 0 0 0 2 2 2 0 0 0 0 0 0 0 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="27">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000175 0.000041 0.091006 0.032949</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">-2.038657e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">929.8586084359</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">166</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">388</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">166</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">54</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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="1.772888"
                                 y3="1.546435"
                                 z3="0.493576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.456547"
                                 y3="1.688652"
                                 z3="-0.176643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.426536"
                                 y3="0.502653"
                                 z3="-1.577454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.453307"
                                 y3="-1.68509"
                                 z3="0.889513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.690716"
                                 y3="0.289675"
                                 z3="0.983576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.057782"
                                 y3="0.006259"
                                 z3="0.326105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.261977"
                                 y3="-1.266865"
                                 z3="0.953204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.332389"
                                 y3="-0.194889"
                                 z3="1.179148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.482091"
                                 y3="-0.309596"
                                 z3="-0.116245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.261578"
                                 y3="0.579882"
                                 z3="0.37414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.96349"
                                 y3="-0.078145"
                                 z3="-1.559552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.945064"
                                 y3="2.323417"
                                 z3="-0.053293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.148726"
                                 y3="0.704356"
                                 z3="-0.384996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.210384"
                                 y3="1.465344"
                                 z3="-0.034515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.27587"
                                 y3="-1.270944"
                                 z3="0.941955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.032786"
                                 y3="-0.109033"
                                 z3="2.24509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.557033"
                                 y3="-1.397813"
                                 z3="0.077882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-5.508901"
                                 y3="0.092351"
                                 z3="-0.027363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.755962"
                                 y3="1.313808"
                                 z3="1.016223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.870339"
                                 y3="0.999917"
                                 z3="-1.780837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.971538"
                                 y3="-0.540647"
                                 z3="-1.718455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.660933"
                                 y3="-0.527955"
                                 z3="-2.291402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.684206"
                                 y3="2.656039"
                                 z3="-1.073054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.005774"
                                 y3="3.185369"
                                 z3="0.628089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.070629"
                                 y3="2.079443"
                                 z3="-0.358817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.418052"
                                 y3="1.088459"
                                 z3="0.981039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.119947"
                                 y3="0.609122"
                                 z3="-0.722812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                        </bondArray>
                        <formula concise="C7H13N3O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">190.09259999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H13N3O4/c1-3-8-5-6(11)10(9-13)7(12)14-4-2/h8H,3-5H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,14,9,12,8,10,13,5,7,6,2,3,4,1/CRV:6.3,7.3,9.2,11.1,12.1,13.1/rA:27OO1O1O1NNN2CCC3CCC3CHHHHHHHHHHHHH/rB:;;;;;s4s6;s5;s5;s2s6s8;s9;s1;s1s3s6;s12;s8;s8;s9;s9;s5;s11;s11;s11;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 3.301313 0.000000 2.344911 3.417753 0.000000 3.271338 4.581056 3.297402 0.000000 5.627656 2.880062 5.726299 5.510854 0.000000 2.311229 2.318705 2.396546 2.263974 3.816259 0.000000 3.226262 3.600689 3.300246 1.264214 4.248237 1.433804 0.000000 4.511709 2.480523 4.713272 4.078735 1.455370 2.545793 2.816189 0.000000 6.552976 3.626370 6.140582 6.175150 1.481555 4.572295 4.956437 2.512453 0.000000 3.186922 1.253294 3.322746 3.572997 2.521179 1.439466 2.463130 1.547561 3.376885 0.000000 6.305603 3.364338 5.421257 6.158074 2.584027 4.442235 5.057823 3.189764 1.551016 3.387107 0.000000 1.508895 4.448856 2.818541 4.379766 7.017463 3.721500 4.593704 5.975976 7.880314 4.573669 7.467559 0.000000 1.367686 2.792794 1.240894 2.725178 5.046300 1.477553 2.542207 3.920886 5.727689 2.530088 5.303456 2.440946 0.000000 2.495364 5.673110 3.325244 4.287253 8.052707 4.416229 4.902089 6.858369 8.872216 5.558184 8.456968 1.528946 3.174223 0.000000 4.952889 3.268296 4.816729 3.752470 2.106906 2.730650 2.537875 1.103336 2.628952 2.185580 3.244745 6.416237 4.170188 7.107198 0.000000 4.504612 3.070588 5.191619 4.058865 2.121112 2.840118 2.876714 1.110570 3.408111 2.137714 4.266600 5.998197 4.207252 6.830259 1.762750 0.000000 6.993518 4.382244 6.492689 6.071693 2.102000 4.830067 4.899612 2.758415 1.107934 3.854746 2.185179 8.375334 6.098283 9.223768 2.442626 3.567852 0.000000 7.443802 4.357985 7.118386 7.243777 2.089672 5.578558 6.009327 3.410045 1.106255 4.294024 2.182880 8.743446 6.695256 9.815786 3.640143 4.157881 1.771360 0.000000 5.558368 2.617393 5.851788 6.012148 1.026728 4.090304 4.775739 2.080690 2.108361 2.678221 2.935169 6.860534 5.137199 8.036771 2.979451 2.550280 2.979108 2.377777 0.000000 6.108817 2.978957 5.324051 6.533088 2.859840 4.566913 5.448790 3.543214 2.204525 3.409690 1.104474 7.154424 5.217925 8.280359 3.887510 4.562287 3.110546 2.565781 2.816941 0.000000 5.635474 3.105182 4.522324 5.262176 2.916783 3.695418 4.256850 2.987334 2.214098 2.925492 1.105951 6.780989 4.506076 7.644584 2.845183 4.096002 2.544672 3.114272 3.395996 1.784677 0.000000 7.311173 4.433243 6.215236 6.988642 3.512168 5.422453 5.942096 4.192585 2.193393 4.459600 1.106508 8.425595 6.237396 9.368407 4.085971 5.259507 2.526055 2.495937 3.892486 1.794466 1.783952 0.000000 2.125100 4.345713 2.544253 4.920588 7.104156 3.984606 5.036079 6.194064 7.814492 4.687644 7.204464 1.103901 2.576856 2.196711 6.639564 6.395758 8.378181 8.648293 6.902349 6.797482 6.528613 8.097732 0.000000 2.055287 4.774941 3.815151 5.118581 7.304409 4.346101 5.239896 6.342381 8.296803 5.006331 8.000434 1.100422 3.260428 2.201957 6.917586 6.233367 8.860267 9.082735 7.026696 7.606580 7.424131 9.005032 1.810382 0.000000 3.447574 6.541401 4.153403 5.367966 9.042481 5.467709 6.003525 7.895733 9.849914 6.548493 9.365482 2.161225 4.156065 1.105582 8.178517 7.875802 10.245677 10.769626 8.965804 9.117479 8.566793 10.258494 2.556875 2.541787 0.000000 2.728416 6.017589 3.979727 4.060870 8.148017 4.540050 4.777163 6.874204 9.075855 5.734560 8.835486 2.182810 3.563998 1.102959 7.097669 6.681701 9.356783 10.027637 8.177195 8.736889 8.034133 9.785174 3.111724 2.552672 1.789726 0.000000 2.804789 5.706222 2.827757 3.869621 8.001266 4.238497 4.605680 6.774697 8.672198 5.492265 8.155638 2.183441 2.991880 1.102292 6.871141 6.868793 8.941973 9.667751 8.096343 8.069499 7.252753 8.992067 2.524657 3.115022 1.788332 1.794920 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C7H13N3O4</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="2.228896"
                                 y3="-0.428817"
                                 z3="-0.739357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.924218"
                                 y3="-1.38481"
                                 z3="-0.532924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.695087"
                                 y3="-0.643983"
                                 z3="1.533825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.334963"
                                 y3="2.465199"
                                 z3="0.496445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.370266"
                                 y3="0.046354"
                                 z3="-1.046124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.264531"
                                 y3="0.530175"
                                 z3="0.01123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.238339"
                                 y3="1.959414"
                                 z3="0.122503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.120587"
                                 y3="0.765281"
                                 z3="-0.847255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.259383"
                                 y3="-0.12307"
                                 z3="0.12681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.930161"
                                 y3="-0.135098"
                                 z3="-0.438421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.71151"
                                 y3="-0.970103"
                                 z3="1.304954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.520128"
                                 y3="-1.184889"
                                 z3="-0.544834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.461238"
                                 y3="-0.25452"
                                 z3="0.379073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.61073"
                                 y3="-0.252684"
                                 z3="-0.016386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.258962"
                                 y3="1.567265"
                                 z3="-0.102256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.807575"
                                 y3="1.277773"
                                 z3="-1.781462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.528107"
                                 y3="0.887271"
                                 z3="0.493573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-5.197022"
                                 y3="-0.577016"
                                 z3="-0.245435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.250354"
                                 y3="-0.816395"
                                 z3="-1.589684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.426771"
                                 y3="-1.982768"
                                 z3="0.968363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.81923"
                                 y3="-0.505544"
                                 z3="1.764462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.480383"
                                 y3="-1.06577"
                                 z3="2.094918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.320543"
                                 y3="-2.023249"
                                 z3="0.145033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.736547"
                                 y3="-1.562395"
                                 z3="-1.555566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.566439"
                                 y3="-0.805823"
                                 z3="0.0381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.750027"
                                 y3="0.612943"
                                 z3="-0.685567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.366079"
                                 y3="0.111892"
                                 z3="0.994692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                        </bondArray>
                        <formula concise="C7H13N3O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">190.09259999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H13N3O4/c1-3-8-5-6(11)10(9-13)7(12)14-4-2/h8H,3-5H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,14,9,12,8,10,13,5,7,6,2,3,4,1/CRV:6.3,7.3,9.2,11.1,12.1,13.1/rA:27OO1O1O1NNN2CCC3CCC3CHHHHHHHHHHHHH/rB:;;;;;s4s6;s5;s5;s2s6s8;s9;s1;s1s3s6;s12;s8;s8;s9;s9;s5;s11;s11;s11;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3417520 0.3290072 0.3041171</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= 6105 NPrTT= 31209 LenC2= 5499 LenP2D= 18226.</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= 166 RedAO= T EigKep= 3.78D-03 NBF= 166</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166</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= 161 161 161 161 161 MxSgAt= 27 MxSgA2= 27.</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">-738.237719716490</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.215082394301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.022637322189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.261328346946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.046245952644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.172780242361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.088548104585</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.487301977553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.314521735192</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.947976032185</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.539325945368</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.639076423285</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.691100391100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.703013153037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.063936729752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.705803546627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002790393590</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.706617080136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000813533509</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.706869805280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000252725144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.706881924012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012118732</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.706884139911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002215899</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.706999236967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000115097056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.706999177002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000059965</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.706999378091</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000201088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.706999458752</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000080661</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.706999473294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.706999475361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.706999475405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.706999475496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-738.706999475500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-738.706999475</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.354815819834e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.588484646786e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.184437456892e+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=98502779.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      103540 IEndB=      103540 NGot=   402653184 MDV=   306479054</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   306479054 LenY=   306451057</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=  13861 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=    27.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     28 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=111111111111111111111111111</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= 402652744 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=98407304.</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= 13861 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 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 0 Test12= 7.20D-15 1.19D-09 XBig12= 2.58D+02 8.19D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 81 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 1 Test12= 7.20D-15 1.19D-09 XBig12= 1.43D+02 4.40D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 2 Test12= 7.20D-15 1.19D-09 XBig12= 6.38D-01 7.79D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 3 Test12= 7.20D-15 1.19D-09 XBig12= 3.59D-04 2.01D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 4 Test12= 7.20D-15 1.19D-09 XBig12= 7.70D-08 4.03D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 7.20D-15 1.19D-09 XBig12= 4.48D-12 2.67D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 7.20D-15 1.19D-09 XBig12= 6.73D-16 2.75D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 389 with 84 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 117.99 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">150.873 5.539 112.922 3.520 2.721 90.168</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">216.746 35.384 259.501 17.002 15.462 174.057</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">PT1031.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-19T18:55:43.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="54">-18.84077 -18.83286 -18.79915 -18.78816 -14.15995 -14.10156 -13.98990 -10.08978 -10.04415 -9.97880 -9.95184 -9.92535 -9.90783 -9.88192 -1.09743 -1.05049 -0.99914 -0.97324 -0.89587 -0.83307 -0.72973 -0.69386 -0.67686 -0.65392 -0.61492 -0.57929 -0.54522 -0.51362 -0.49335 -0.47853 -0.46350 -0.44691 -0.43887 -0.42641 -0.42275 -0.41770 -0.39092 -0.38683 -0.37995 -0.37853 -0.36911 -0.36311 -0.35418 -0.34692 -0.34550 -0.32220 -0.31442 -0.29958 -0.29236 -0.28675 -0.27027 -0.25285 -0.22673 -0.17850</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="112">-0.14947 -0.08796 -0.06234 0.02282 0.06092 0.06833 0.08145 0.09167 0.09586 0.10523 0.11035 0.11459 0.12995 0.13332 0.14119 0.14411 0.15992 0.16504 0.16910 0.17301 0.17516 0.18201 0.18418 0.19798 0.21044 0.21660 0.22386 0.22631 0.24450 0.25986 0.26457 0.26695 0.27627 0.29131 0.29141 0.30297 0.31995 0.33218 0.33424 0.34497 0.35754 0.35968 0.38268 0.39359 0.40501 0.41889 0.43405 0.44055 0.44805 0.48357 0.49241 0.50664 0.54572 0.56866 0.57842 0.59195 0.60924 0.61577 0.65403 0.67976 0.69342 0.72065 0.73657 0.73860 0.77087 0.79246 0.81509 0.82079 0.84204 0.85726 0.87414 0.89526 0.90167 0.90606 0.91648 0.96558 0.97848 0.98834 1.02745 1.04643 1.06519 1.07654 1.09161 1.09651 1.10572 1.11919 1.12673 1.13167 1.19662 1.23161 1.24611 1.38029 1.41019 1.44060 1.61208 1.63644 1.68901 1.70192 22.34015 22.39519 22.46223 22.51383 22.58724 22.59729 22.64142 31.27860 31.44310 31.48908 41.44451 41.47884 41.48771 41.51899</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="27">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="27">O O O O N N N C C C C C C C H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="27">-0.212928 -0.210350 -0.169283 -0.193955 -0.291515 -0.246661 0.109555 -0.495999 -0.383734 0.273446 -0.644531 -0.252230 0.280929 -0.654870 0.258740 0.272659 0.211660 0.219318 0.283662 0.226412 0.211412 0.212338 0.243509 0.236234 0.223075 0.236640 0.256468</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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">O O O O N N N C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">-0.212928 -0.210350 -0.169283 -0.193955 -0.007853 -0.246661 0.109555 0.035400 0.047244 0.273446 0.005631 0.227513 0.280929 0.061313</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
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                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">4.39527930e-01 -4.10446814e-01 -5.13342460e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.50873209e+02 5.53900898e+00 1.12922330e+02 3.51952712e+00 2.72146768e+00 9.01682479e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
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                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-8.0867 -0.0011 -0.0007 -0.0006 3.2199 6.5568 15.1896 31.7312 38.5412</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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                               delimiter="|"
                               dictRef="cc:irrep"
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                        <array dataType="xsd:double" dictRef="cc:frequency" size="75">13.4187 31.4727 38.3101 56.0431 84.5826 93.8157 103.1384 128.5101 141.7874 172.0568 204.0600 241.1371 249.2672 254.9448 287.0681 299.4915 331.6238 405.1163 426.8168 466.4448 486.5161 544.9235 572.8282 585.8427 614.9876 739.2809 757.5162 776.5168 811.0773 816.6116 850.9134 890.0064 962.2715 980.3234 1003.1156 1019.1231 1075.5631 1096.2543 1118.4957 1136.1075 1160.0589 1189.3241 1200.8151 1251.5834 1273.0974 1301.2384 1333.2916 1345.0432 1350.6652 1385.9036 1395.7828 1399.0392 1422.7762 1457.3990 1460.5064 1464.6093 1468.9128 1476.2065 1483.7411 1484.4729 1622.6222 1661.0745 2962.0634 2976.6035 2982.7023 2998.9951 3038.3309 3038.3843 3070.3100 3072.6620 3088.7941 3094.5167 3104.3173 3131.3983 3483.4407</array>
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                        <array dataType="xsd:double" id="a1.45" size="3">0.000054448 -0.000005470 0.000008202</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">0.000000622 0.000039972 -0.000014807</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">-0.000012897 -0.000015981 -0.000112391</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.48" size="3">-0.000002255 0.000009826 -0.000028631</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.49" size="3">0.000039072 -0.000010029 0.000003123</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.50" size="3">-0.000020899 0.000004003 0.000006984</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.51" size="3">-0.000005283 0.000000103 0.000013730</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.52" size="3">-0.000032495 0.000009259 -0.000007543</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.53" size="3">0.000054786 -0.000027074 -0.000011898</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.456547"
                        y3="1.688652"
                        z3="-0.176643"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.426536"
                        y3="0.502653"
                        z3="-1.577454"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.453307"
                        y3="-1.68509"
                        z3="0.889513"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.690716"
                        y3="0.289675"
                        z3="0.983576"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.057782"
                        y3="0.006259"
                        z3="0.326105"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.261977"
                        y3="-1.266865"
                        z3="0.953204"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.332389"
                        y3="-0.194889"
                        z3="1.179148"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.482091"
                        y3="-0.309596"
                        z3="-0.116245"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.261578"
                        y3="0.579882"
                        z3="0.37414"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.96349"
                        y3="-0.078145"
                        z3="-1.559552"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.945064"
                        y3="2.323417"
                        z3="-0.053293"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.148726"
                        y3="0.704356"
                        z3="-0.384996"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.210384"
                        y3="1.465344"
                        z3="-0.034515"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.27587"
                        y3="-1.270944"
                        z3="0.941955"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.032786"
                        y3="-0.109033"
                        z3="2.24509"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.557033"
                        y3="-1.397813"
                        z3="0.077882"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-5.508901"
                        y3="0.092351"
                        z3="-0.027363"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.755962"
                        y3="1.313808"
                        z3="1.016223"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.870339"
                        y3="0.999917"
                        z3="-1.780837"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.971538"
                        y3="-0.540647"
                        z3="-1.718455"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.660933"
                        y3="-0.527955"
                        z3="-2.291402"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.684206"
                        y3="2.656039"
                        z3="-1.073054"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.005774"
                        y3="3.185369"
                        z3="0.628089"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.070629"
                        y3="2.079443"
                        z3="-0.358817"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.418052"
                        y3="1.088459"
                        z3="0.981039"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.119947"
                        y3="0.609122"
                        z3="-0.722812"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">190.09259999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H13N3O4/c1-3-8-5-6(11)10(9-13)7(12)14-4-2/h8H,3-5H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,14,9,12,8,10,13,5,7,6,2,3,4,1/CRV:6.3,7.3,9.2,11.1,12.1,13.1/rA:27OO1O1O1NNN2CCC3CCC3CHHHHHHHHHHHHH/rB:;;;;;s4s6;s5;s5;s2s6s8;s9;s1;s1s3s6;s12;s8;s8;s9;s9;s5;s11;s11;s11;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
