<?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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000294451</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Apr-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="1.93303"
                        y3="0.37084"
                        z3="1.65708"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.93232"
                        y3="0.28251"
                        z3="-1.67525"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.02271"
                        y3="0.35802"
                        z3="-0.34616"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.0220"
                        y3="0.37316"
                        z3="0.32597"/>
                  <atom elementType="C"
                        id="a5"
                        x3="4.36612"
                        y3="0.32731"
                        z3="0.28041"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-4.36543"
                        y3="0.31113"
                        z3="-0.29822"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.86987"
                        y3="0.34499"
                        z3="0.43644"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.86917"
                        y3="0.31938"
                        z3="-0.45489"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.58483"
                        y3="0.32826"
                        z3="-0.33183"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.58414"
                        y3="0.34153"
                        z3="0.31325"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.08319"
                        y3="-0.95692"
                        z3="-0.03699"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-5.08326"
                        y3="-0.9547"
                        z3="0.08465"/>
                  <atom elementType="C"
                        id="a13"
                        x3="6.3867"
                        y3="-1.01414"
                        z3="-0.29706"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-6.38696"
                        y3="-0.99785"
                        z3="0.3465"/>
                  <atom elementType="H"
                        id="a15"
                        x3="4.25743"
                        y3="0.42506"
                        z3="1.39457"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.93793"
                        y3="1.22125"
                        z3="-0.0598"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.25669"
                        y3="0.35149"
                        z3="-1.41593"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.93673"
                        y3="1.22168"
                        z3="-0.00435"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.99461"
                        y3="0.28247"
                        z3="-1.35643"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.99394"
                        y3="0.35004"
                        z3="1.3388"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.63465"
                        y3="0.30534"
                        z3="-1.42607"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.63396"
                        y3="0.36876"
                        z3="1.4074"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.45695"
                        y3="-1.85161"
                        z3="-0.0138"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.45742"
                        y3="-1.84965"
                        z3="0.10811"/>
                  <atom elementType="H"
                        id="a25"
                        x3="6.90783"
                        y3="-1.94052"
                        z3="-0.49726"/>
                  <atom elementType="H"
                        id="a26"
                        x3="7.03841"
                        y3="-0.15247"
                        z3="-0.3261"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-6.90863"
                        y3="-1.91241"
                        z3="0.59398"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-7.03829"
                        y3="-0.13555"
                        z3="0.33058"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
               </bondArray>
               <formula concise="C10H14N2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">180.11919999999992</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/C10H14N2O2/c1-3-7-11-9(13)5-6-10(14)12-8-4-2/h3-6,11-12H,1-2,7-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,11,12,9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,13.1,14.1/rA:28O1O1NNCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s4;s1s3;s2s4;s7;s8s9;s5;s6;s11;s12;s5;s5;s6;s6;s3;s4;s9;s10;s11;s12;s13;s13;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-9886.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=000294451.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">000294451</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="27">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 9 9 10 11 11 12 12 13 13 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">7 8 5 7 19 6 8 20 11 15 16 12 17 18 9 10 10 21 22 13 23 14 24 25 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">1.2225 1.2225 1.4827 1.3934 1.0135 1.4827 1.3934 1.0135 1.5047 1.1237 1.1144 1.5047 1.1237 1.1144 1.4973 1.4973 1.3352 1.0956 1.0956 1.3304 1.0923 1.3304 1.0923 1.0816 1.0808 1.0816 1.0808</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">5 5 7 6 6 8 3 3 3 11 11 15 4 4 4 12 12 17 1 1 3 2 2 4 7 7 10 8 8 9 5 5 13 6 6 14 11 11 25 12 12 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">7 19 19 8 20 20 11 15 16 15 16 16 12 17 18 17 18 18 3 9 9 4 10 10 10 21 21 9 22 22 13 23 23 14 24 24 25 26 26 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="42">120.8031 116.4134 122.4263 120.8042 116.4145 122.4279 111.1204 109.2423 108.6201 109.237 112.0692 106.4122 111.1205 109.2419 108.6217 109.2364 112.0681 106.4126 121.1861 123.8406 114.9599 121.1861 123.8404 114.9601 120.2242 118.2729 121.5028 120.2242 118.2731 121.5027 123.0139 114.9208 122.0479 123.013 114.9218 122.0478 123.0306 124.1783 112.7901 123.0306 124.1784 112.79</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="52">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">7 7 7 19 19 19 5 5 19 19 8 8 8 20 20 20 6 6 20 20 3 3 15 15 16 16 4 4 17 17 18 18 1 1 3 3 2 2 4 4 7 7 21 21 5 5 23 23 6 6 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">5 5 5 5 5 5 7 7 7 7 6 6 6 6 6 6 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="52">11 15 16 11 15 16 1 9 1 9 12 17 18 12 17 18 2 10 2 10 13 23 13 23 13 23 14 24 14 24 14 24 10 21 10 21 9 22 9 22 8 22 8 22 25 26 25 26 27 28 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="52">113.5572 -7.036 -122.7198 -59.7433 179.6635 63.9796 3.4427 -177.8418 176.3323 -4.9522 113.5613 -7.0309 -122.7159 -59.7752 179.6326 63.9476 3.4339 -177.8502 176.3615 -4.9226 141.2115 -40.2835 -98.1922 80.3128 19.4789 -162.0161 141.2533 -40.2418 -98.1512 80.3537 19.5193 -161.9758 0.0019 179.9872 -178.6751 1.3102 0.3597 -179.6491 -178.3177 1.6735 -179.7599 0.2492 0.2552 -179.7356 178.1867 -1.4275 -0.2137 -179.8279 178.1876 -1.4285 -0.2127 -179.8288</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">168</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">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 6328 NPrTT= 32214 LenC2= 5232 LenP2D= 17088.</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= 168 RedAO= T EigKep= 2.19D-03 NBF= 168</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168</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 10 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="78">0.00082 0.00361 0.00598 0.00702 0.00802 0.00805 0.00981 0.01080 0.01671 0.01678 0.01774 0.01788 0.01858 0.01971 0.02908 0.02999 0.03009 0.03012 0.03030 0.03883 0.04866 0.05028 0.05106 0.06502 0.06528 0.09823 0.09835 0.13123 0.13192 0.14063 0.15962 0.15997 0.15999 0.15999 0.16000 0.16001 0.16009 0.16035 0.16438 0.21312 0.21972 0.21990 0.22001 0.22003 0.22021 0.22099 0.22665 0.24962 0.24996 0.25001 0.27310 0.31190 0.31355 0.31889 0.32046 0.32142 0.32199 0.32665 0.33856 0.34171 0.34186 0.34268 0.34466 0.34545 0.35332 0.35804 0.35901 0.36021 0.37190 0.45396 0.45515 0.46726 0.47073 0.58547 0.59407 0.61714 0.81352 0.94265</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.79096603D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00210355 0.00000291 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000152 0.00000023 0.00000023</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 R27 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="121">2.40575 2.40577 2.78640 2.62663 1.93147 2.78638 2.62660 1.93147 2.86429 2.09121 2.09295 2.86421 2.09123 2.09306 2.82480 2.82479 2.56763 2.07673 2.07674 2.56336 2.07811 2.56334 2.07811 2.06994 2.07427 2.06991 2.07424 2.13709 2.06244 2.08335 2.13729 2.06227 2.08337 1.95033 1.84072 1.92552 1.93975 1.92308 1.88183 1.95007 1.84088 1.92559 1.94013 1.92315 1.88139 2.13816 2.15160 1.99343 2.13817 2.15177 1.99324 2.11627 2.09674 2.07017 2.11658 2.09657 2.07003 2.16922 2.01645 2.09746 2.16900 2.01663 2.09751 2.12286 2.12178 2.03849 2.12297 2.12154 2.03861 2.17330 0.06357 -1.96404 -0.94210 -3.05183 1.20374 0.01679 -3.12344 3.13189 -0.00834 2.18400 0.07386 -1.95337 -0.93317 -3.04331 1.21265 0.01468 -3.12319 3.13156 -0.00631 2.16007 -0.99247 -2.07203 1.05861 0.01284 -3.13970 2.15839 -0.99383 -2.07344 1.05753 0.01119 -3.14103 0.00972 -3.13012 -3.13324 0.01010 0.01209 -3.12766 -3.13326 0.01018 -3.13638 0.00340 0.00348 -3.13993 3.11811 -0.01151 -0.01205 3.14151 3.11813 -0.01154 -0.01238 3.14114</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="121">0.00006 0.00006 -0.00006 -0.00004 -0.00001 -0.00006 -0.00003 -0.00001 -0.00005 0.00002 0.00003 -0.00006 0.00002 0.00002 -0.00006 -0.00006 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00003 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00004 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00002 0.00004 0.00000 -0.00003 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00003 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00003 0.00005 -0.00001 0.00001 0.00001 0.00003 0.00003 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00002 -0.00002 -0.00004 -0.00003 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="121">0.00018 0.00018 -0.00020 -0.00005 0.00001 -0.00021 -0.00004 0.00001 0.00002 0.00003 0.00001 0.00002 0.00002 0.00002 -0.00015 -0.00015 0.00001 0.00003 0.00004 0.00002 0.00001 0.00002 0.00001 -0.00003 -0.00002 -0.00003 -0.00001 -0.00004 0.00025 -0.00019 -0.00002 0.00024 -0.00019 0.00026 0.00004 -0.00003 -0.00016 -0.00009 -0.00002 0.00022 0.00002 0.00000 -0.00016 -0.00009 0.00000 0.00002 -0.00009 0.00006 0.00003 -0.00008 0.00005 -0.00004 0.00012 -0.00008 -0.00001 0.00011 -0.00010 0.00000 0.00002 -0.00003 -0.00001 0.00003 -0.00002 -0.00016 -0.00008 0.00024 -0.00015 -0.00007 0.00022 -0.00054 -0.00051 -0.00050 -0.00133 -0.00130 -0.00129 -0.00069 -0.00007 0.00011 0.00073 -0.00044 -0.00038 -0.00040 -0.00140 -0.00134 -0.00136 0.00029 -0.00102 0.00126 -0.00004 0.00246 0.00204 0.00256 0.00214 0.00238 0.00196 0.00220 0.00174 0.00227 0.00181 0.00211 0.00165 0.00091 0.00060 0.00029 -0.00002 -0.00008 -0.00039 0.00124 0.00093 -0.00043 -0.00012 -0.00012 0.00019 -0.00056 -0.00055 -0.00012 -0.00012 -0.00062 -0.00046 -0.00014 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="121">-0.00004 -0.00004 -0.00005 -0.00004 -0.00004 -0.00002 -0.00003 -0.00003 -0.00015 0.00005 0.00008 -0.00016 0.00006 0.00005 -0.00004 -0.00005 0.00002 -0.00003 -0.00003 -0.00004 -0.00002 -0.00003 -0.00003 0.00001 -0.00005 0.00002 -0.00004 0.00001 -0.00012 0.00014 -0.00001 -0.00013 0.00016 0.00013 0.00005 0.00021 -0.00008 -0.00003 -0.00030 0.00004 0.00004 0.00025 -0.00008 -0.00001 -0.00026 -0.00008 0.00001 0.00007 -0.00009 0.00001 0.00008 -0.00004 -0.00001 0.00005 -0.00002 0.00000 0.00002 -0.00003 -0.00015 0.00018 0.00005 -0.00019 0.00014 0.00005 0.00008 -0.00014 0.00003 0.00015 -0.00018 0.00163 0.00161 0.00183 0.00044 0.00042 0.00064 -0.00073 -0.00026 0.00047 0.00094 0.00129 0.00133 0.00149 0.00041 0.00045 0.00061 -0.00032 -0.00009 0.00056 0.00080 0.00105 0.00099 0.00115 0.00110 0.00071 0.00065 0.00053 0.00067 0.00057 0.00071 0.00018 0.00032 -0.00067 -0.00004 -0.00113 -0.00051 -0.00095 -0.00030 -0.00118 -0.00053 0.00051 -0.00013 -0.00011 -0.00075 -0.00020 -0.00044 -0.00015 -0.00039 0.00016 -0.00035 0.00001 -0.00050</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="121">0.00015 0.00014 -0.00025 -0.00008 -0.00002 -0.00023 -0.00008 -0.00002 -0.00013 0.00008 0.00008 -0.00015 0.00008 0.00007 -0.00018 -0.00020 0.00003 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00007 -0.00001 -0.00005 -0.00004 0.00013 -0.00005 -0.00004 0.00011 -0.00003 0.00039 0.00009 0.00018 -0.00024 -0.00012 -0.00031 0.00027 0.00007 0.00026 -0.00024 -0.00010 -0.00026 -0.00006 -0.00008 0.00013 -0.00006 -0.00007 0.00013 -0.00008 0.00011 -0.00003 -0.00003 0.00011 -0.00008 -0.00002 -0.00013 0.00015 0.00004 -0.00016 0.00012 -0.00011 0.00001 0.00010 -0.00012 0.00008 0.00004 0.00109 0.00110 0.00133 -0.00089 -0.00088 -0.00065 -0.00142 -0.00034 0.00058 0.00167 0.00085 0.00095 0.00109 -0.00099 -0.00089 -0.00074 -0.00003 -0.00111 0.00183 0.00075 0.00350 0.00303 0.00371 0.00324 0.00309 0.00262 0.00274 0.00241 0.00284 0.00251 0.00229 0.00197 0.00025 0.00056 -0.00084 -0.00053 -0.00103 -0.00068 0.00006 0.00040 0.00008 -0.00026 -0.00023 -0.00057 -0.00076 -0.00100 -0.00027 -0.00050 -0.00047 -0.00081 -0.00013 -0.00047</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="121">2.40590 2.40590 2.78614 2.62655 1.93144 2.78614 2.62652 1.93145 2.86416 2.09130 2.09304 2.86406 2.09131 2.09312 2.82462 2.82459 2.56767 2.07674 2.07675 2.56334 2.07810 2.56333 2.07809 2.06993 2.07421 2.06990 2.07419 2.13706 2.06258 2.08330 2.13725 2.06238 2.08334 1.95072 1.84081 1.92570 1.93952 1.92295 1.88151 1.95034 1.84095 1.92585 1.93988 1.92305 1.88113 2.13811 2.15152 1.99356 2.13811 2.15170 1.99337 2.11620 2.09685 2.07014 2.11655 2.09669 2.06995 2.16920 2.01632 2.09761 2.16904 2.01646 2.09763 2.12276 2.12178 2.03859 2.12285 2.12163 2.03866 2.17439 0.06467 -1.96271 -0.94299 -3.05271 1.20309 0.01537 -3.12378 3.13247 -0.00668 2.18485 0.07481 -1.95228 -0.93416 -3.04419 1.21190 0.01465 -3.12429 3.13339 -0.00555 2.16357 -0.98944 -2.06832 1.06185 0.01593 -3.13708 2.16113 -0.99142 -2.07060 1.06004 0.01348 -3.13906 0.00997 -3.12955 -3.13409 0.00958 0.01107 -3.12834 -3.13320 0.01058 -3.13630 0.00314 0.00326 -3.14049 3.11735 -0.01250 -0.01232 3.14101 3.11766 -0.01235 -0.01250 3.14068</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000065 0.000023 0.008165 0.002103</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">-4.219333e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="27">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 9 9 10 11 11 12 12 13 13 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">7 8 5 7 19 6 8 20 11 15 16 12 17 18 9 10 10 21 22 13 23 14 24 25 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">1.2731 1.2731 1.4745 1.39 1.0221 1.4745 1.3899 1.0221 1.5157 1.1066 1.1075 1.5157 1.1066 1.1076 1.4948 1.4948 1.3587 1.099 1.099 1.3565 1.0997 1.3565 1.0997 1.0954 1.0977 1.0954 1.0976</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">5 5 7 6 6 8 3 3 3 11 11 15 4 4 4 12 12 17 1 1 3 2 2 4 7 7 10 8 8 9 5 5 13 6 6 14 11 11 25 12 12 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">7 19 19 8 20 20 11 15 16 15 16 16 12 17 18 17 18 18 3 9 9 4 10 10 10 21 21 9 22 22 13 23 23 14 24 24 25 26 26 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="42">122.4465 118.1694 119.3674 122.4575 118.1594 119.3685 111.7454 105.4655 110.3242 111.1398 110.1842 107.8207 111.731 105.4747 110.3285 111.1612 110.1884 107.7958 122.5076 123.2774 114.2149 122.5081 123.2875 114.204 121.2535 120.1343 118.6121 121.2709 120.1249 118.6041 124.2872 115.5341 120.1757 124.2747 115.5442 120.1783 121.631 121.5688 116.7969 121.6374 121.5554 116.8039</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="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">7 7 7 19 19 19 5 5 19 19 8 8 8 20 20 20 6 6 20 20 3 3 15 15 16 16 4 4 17 17 18 18 1 1 3 3 2 2 4 4 7 7 21 21 5 5 23 23 6 6 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">5 5 5 5 5 5 7 7 7 7 6 6 6 6 6 6 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="51">11 15 16 11 15 16 1 9 1 9 12 17 18 12 17 18 2 10 2 10 13 23 13 23 13 23 14 24 14 24 14 24 10 21 10 21 9 22 9 22 8 22 8 22 25 26 25 26 27 28 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="51">124.521 3.6425 -112.5314 -53.9785 -174.8569 68.9692 0.9619 -178.9602 179.444 -0.4781 125.1339 4.2317 -111.9201 -53.4665 -174.3687 69.4795 0.8411 -178.9454 179.4252 -0.3613 123.763 -56.8642 -118.7188 60.654 0.7358 -179.8914 123.6666 -56.9422 -118.7991 60.5921 0.6409 -179.9679 0.5569 -179.3424 -179.5217 0.579 0.6928 -179.2015 -179.5226 0.5831 -179.7013 0.1945 0.1996 -179.9046 178.6547 -0.6592 -0.6907 179.9954 178.6555 -0.6612 -0.7091</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1.933029"
                                 y3="0.370843"
                                 z3="1.657084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.932315"
                                 y3="0.282514"
                                 z3="-1.675254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.022712"
                                 y3="0.358022"
                                 z3="-0.346164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.022002"
                                 y3="0.373156"
                                 z3="0.325974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="4.36612"
                                 y3="0.327308"
                                 z3="0.280407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.365434"
                                 y3="0.311129"
                                 z3="-0.298217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.86987"
                                 y3="0.344989"
                                 z3="0.436442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.869171"
                                 y3="0.31938"
                                 z3="-0.454893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.58483"
                                 y3="0.328263"
                                 z3="-0.331826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.584139"
                                 y3="0.341526"
                                 z3="0.31325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.083187"
                                 y3="-0.956923"
                                 z3="-0.036985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.083262"
                                 y3="-0.954695"
                                 z3="0.084646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="6.386704"
                                 y3="-1.014143"
                                 z3="-0.297057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-6.386964"
                                 y3="-0.997847"
                                 z3="0.3465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="4.257427"
                                 y3="0.42506"
                                 z3="1.394573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.937929"
                                 y3="1.221254"
                                 z3="-0.059804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.256689"
                                 y3="0.351494"
                                 z3="-1.415931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.936732"
                                 y3="1.221684"
                                 z3="-0.004353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.994606"
                                 y3="0.282472"
                                 z3="-1.35643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.993937"
                                 y3="0.350037"
                                 z3="1.338795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.634652"
                                 y3="0.30534"
                                 z3="-1.426074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.633963"
                                 y3="0.368758"
                                 z3="1.407397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.456949"
                                 y3="-1.851612"
                                 z3="-0.013797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.457422"
                                 y3="-1.849654"
                                 z3="0.108111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.907829"
                                 y3="-1.940517"
                                 z3="-0.497259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="7.038413"
                                 y3="-0.152474"
                                 z3="-0.326095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.908632"
                                 y3="-1.912414"
                                 z3="0.59398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-7.038295"
                                 y3="-0.13555"
                                 z3="0.330582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                        </bondArray>
                        <formula concise="C10H14N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">180.11919999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H14N2O2/c1-3-7-11-9(13)5-6-10(14)12-8-4-2/h3-6,11-12H,1-2,7-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,11,12,9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,13.1,14.1/rA:28O1O1NNCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s4;s1s3;s2s4;s7;s8s9;s5;s6;s11;s12;s5;s5;s6;s6;s3;s4;s9;s10;s11;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 5.104230 0.000000 2.280477 5.130738 0.000000 5.130711 2.280471 6.081987 0.000000 2.795902 6.595218 1.482660 7.388405 0.000000 6.595256 2.795911 7.388450 1.482657 8.750720 0.000000 1.222548 4.349687 1.393444 4.893200 2.501184 6.278526 0.000000 4.349692 1.222549 4.893244 1.393436 6.278502 2.501189 3.843899 0.000000 2.403168 2.853579 2.438106 3.666600 3.830533 4.950408 1.497279 2.457101 0.000000 2.853574 2.403166 3.666671 2.438101 4.950388 3.830536 2.457102 1.497278 1.335211 0.000000 3.815276 7.310089 2.463784 8.221614 1.504717 9.536909 3.499216 7.080881 4.687627 5.824708 0.000000 7.311494 3.815285 8.222873 2.463782 9.537960 1.504716 7.082301 3.499250 5.826379 4.687703 10.167177 0.000000 5.056884 8.531519 3.633413 9.530819 2.493134 10.833504 4.773578 8.364369 5.955250 7.127620 1.330439 11.476469 0.000000 8.533067 5.056749 9.532060 3.633599 10.834631 2.493123 8.365800 4.773654 7.129138 5.955485 11.476633 1.330439 12.789880 0.000000 2.339803 6.910649 2.135224 7.357628 1.123715 8.788188 2.573879 6.400539 4.059285 4.961552 2.154325 9.532476 3.076806 10.790096 0.000000 3.563752 7.119773 2.120195 8.014275 1.114383 9.350814 3.229100 6.877942 4.452067 5.604135 2.183134 10.255725 2.674367 11.547411 1.792267 0.000000 6.910601 2.339812 7.357589 2.135218 8.788116 1.123717 6.400473 2.573882 4.961464 4.059284 9.531355 2.154318 10.788821 3.076517 8.966299 9.334697 0.000000 7.118843 3.563772 8.013457 2.120214 9.350083 1.114382 6.876971 3.229097 5.602953 4.452035 10.254081 2.183121 11.545770 2.674432 9.334033 9.874817 1.792273 0.000000 3.196251 4.937226 1.013477 6.248062 2.135953 7.435780 2.117387 4.946762 2.618956 3.949523 2.763911 8.298146 3.782831 9.620449 3.030357 2.517748 7.251868 8.100392 0.000000 4.937280 3.196262 6.248137 1.013473 7.435801 2.135960 4.946806 2.117393 3.949560 2.618958 8.297038 2.764144 9.619430 3.783394 7.251967 8.101210 3.030356 2.517592 6.567454 0.000000 3.346033 2.579134 2.621414 4.055292 4.103220 5.125715 2.235241 2.685613 1.095621 2.124149 4.828285 6.046859 6.008479 7.358220 4.592916 4.606928 4.891569 5.822482 2.361092 4.562144 0.000000 2.579108 3.346026 4.055412 2.621493 5.125686 4.103208 2.685609 2.235241 2.124145 1.095619 6.043962 4.826744 7.355769 6.007506 4.891731 5.824552 4.592997 4.608074 4.562094 2.361045 3.105151 0.000000 3.755173 6.938129 2.655181 7.810233 2.200568 9.088057 3.423558 6.702803 4.454919 5.507212 1.092328 9.582785 2.122627 10.883436 2.684502 3.110621 9.096546 9.883647 2.914691 7.886220 4.610523 5.732994 0.000000 6.940302 3.755356 7.812337 2.654954 9.089760 2.200579 6.705139 3.423554 5.510097 4.454848 9.583384 1.092327 10.883809 2.122625 9.098236 9.885914 2.684781 3.110547 7.888191 2.914620 5.738200 4.607422 8.915205 0.000000 5.893404 9.191174 4.516663 10.228995 3.494006 11.497651 5.610380 9.063369 6.719751 7.873641 2.123353 12.045610 1.081583 13.354852 4.024874 3.750822 11.434323 12.269315 4.581830 10.327764 6.727505 8.114129 2.499690 11.381725 0.000000 5.501982 9.082038 4.048069 10.095218 2.781939 11.413301 5.248121 8.921003 6.471466 7.665253 2.133924 12.155134 1.080760 13.468771 3.320862 2.523900 11.358744 12.058023 4.195610 10.181966 6.513655 7.883022 3.106213 11.628550 1.800957 0.000000 9.193390 5.893290 10.230853 4.516808 11.499335 3.493997 9.065472 5.610455 7.875895 6.719990 12.046361 2.123352 13.355403 1.081581 11.436154 12.271443 4.024652 3.750862 10.329363 4.582387 8.117893 6.725836 11.381982 2.499688 13.859516 14.087725 0.000000 9.082989 5.501744 10.095814 4.048384 11.413914 2.781923 8.921745 5.248216 7.665895 6.471787 12.154838 2.133925 13.468350 1.080760 11.359564 12.059157 3.320369 2.524051 10.182330 4.196322 7.883802 6.513780 11.627730 3.106212 14.086788 14.092027 1.800954 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.5971863 0.1716168 0.1695320</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  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">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>
                        <scalar dataType="xsd:string" dictRef="x:label">28  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="168">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="168">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  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|28  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="168">1.13242 0.85928 0.96956 0.83296 1.31116 1.04224 1.06357 0.45416 0.37855 0.19965 1.13242 0.85928 0.96956 0.83296 1.31116 1.04230 1.06351 0.45417 0.37848 0.19972 1.15919 0.83112 0.82566 0.72536 0.95248 1.17186 0.97712 0.11253 0.50471 0.13895 1.15919 0.83112 0.82566 0.72532 0.95248 1.17212 0.97687 0.11254 0.50524 0.13845 1.17429 0.81426 0.73221 0.66695 0.79188 0.91111 0.94346 0.07467 0.11381 0.20418 1.17429 0.81426 0.73221 0.66694 0.79186 0.91179 0.94280 0.07464 0.11691 0.20108 1.17448 0.81413 0.79392 0.19095 0.89707 0.75017 0.87249 0.06500 0.15951 0.03036 1.17448 0.81413 0.79392 0.19098 0.89707 0.75017 0.87250 0.06497 0.15921 0.03070 1.17441 0.81399 0.76104 0.53826 0.91889 0.74084 0.95040 0.03844 0.23040 0.12392 1.17441 0.81399 0.76104 0.53825 0.91890 0.74086 0.95038 0.03841 0.23041 0.12388 1.17448 0.81418 0.76536 0.42152 0.93897 0.89648 0.75344 0.01737 0.03902 0.21646 1.17448 0.81418 0.76536 0.42152 0.93899 0.89458 0.75532 0.01728 0.04174 0.21387 1.17440 0.81428 0.75496 0.57343 0.93582 0.94231 0.76101 0.11118 0.25264 0.26948 1.17440 0.81428 0.75496 0.57343 0.93586 0.93997 0.76332 0.11115 0.25355 0.26855 0.49476 0.24107 0.50923 0.26572 0.49475 0.24106 0.50922 0.26572 0.49921 0.20247 0.49922 0.20245 0.50914 0.23791 0.50914 0.23795 0.51558 0.23787 0.51558 0.23786 0.51891 0.25768 0.51946 0.25620 0.51891 0.25768 0.51946 0.25621</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0002 -0.1454 0.0038</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.1454</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-60.8649 -81.8881 -91.9024</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.3873 -15.0560 -0.2772</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">17.3536 -3.6696 -13.6840 -0.3873 -15.0560 -0.2772</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.0413 5.7516 -0.3219 -0.0008 16.5242 -0.4059 -0.0140 6.9272 0.2609 0.3608</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6883.0558 -296.2614 -383.6853 -5.2247 -183.4814 -2.7711 -1.5498 -80.0665 -0.9059 -1270.4373 -1478.0300 -117.9803 -5.4060 -28.5515 -0.7993</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="1.827336"
                                 y3="0.275726"
                                 z3="1.829132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.82707"
                                 y3="0.189585"
                                 z3="-1.845177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.039513"
                                 y3="0.25787"
                                 z3="-0.167085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.038303"
                                 y3="0.258682"
                                 z3="0.150494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="4.362642"
                                 y3="0.249567"
                                 z3="0.483612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.361819"
                                 y3="0.219135"
                                 z3="-0.49824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.852699"
                                 y3="0.261398"
                                 z3="0.556397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.851838"
                                 y3="0.233111"
                                 z3="-0.573085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.6196"
                                 y3="0.24511"
                                 z3="-0.288405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.618496"
                                 y3="0.25605"
                                 z3="0.271194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.213071"
                                 y3="-0.91308"
                                 z3="0.011995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.214641"
                                 y3="-0.914586"
                                 z3="0.035276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="6.445486"
                                 y3="-0.783991"
                                 z3="-0.539827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-6.44553"
                                 y3="-0.752745"
                                 z3="0.58181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="4.157384"
                                 y3="0.179537"
                                 z3="1.568775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.888072"
                                 y3="1.206928"
                                 z3="0.299124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.157535"
                                 y3="0.091273"
                                 z3="-1.578308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.884788"
                                 y3="1.186335"
                                 z3="-0.364819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.003922"
                                 y3="0.237509"
                                 z3="-1.18835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.00222"
                                 y3="0.284641"
                                 z3="1.171617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.701729"
                                 y3="0.222195"
                                 z3="-1.384052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.700473"
                                 y3="0.280572"
                                 z3="1.366819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.772021"
                                 y3="-1.910615"
                                 z3="0.152406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.776794"
                                 y3="-1.919473"
                                 z3="-0.053071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="7.032047"
                                 y3="-1.656883"
                                 z3="-0.84615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.907383"
                                 y3="0.200274"
                                 z3="-0.69058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-7.034254"
                                 y3="-1.606369"
                                 z3="0.93469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.903842"
                                 y3="0.239646"
                                 z3="0.68141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                        </bondArray>
                        <formula concise="C10H14N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">180.11919999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H14N2O2/c1-3-7-11-9(13)5-6-10(14)12-8-4-2/h3-6,11-12H,1-2,7-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,11,12,9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,13.1,14.1/rA:28O1O1NNCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s4;s1s3;s2s4;s7;s8s9;s5;s6;s11;s12;s5;s5;s6;s6;s3;s4;s9;s10;s11;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 5.182918 0.000000 2.335503 5.148231 0.000000 5.147092 2.335501 6.086107 0.000000 2.870346 6.613576 1.474499 7.408444 0.000000 6.612526 2.870551 7.408837 1.474487 8.779589 0.000000 1.273068 4.394702 1.389952 4.907817 2.511026 6.303513 0.000000 4.394176 1.273077 4.908234 1.389936 6.303701 2.511135 3.873000 0.000000 2.437935 2.900485 2.422985 3.684165 3.821831 4.985904 1.494821 2.487809 0.000000 2.899940 2.438051 3.684171 2.422817 4.985669 3.821761 2.487604 1.494813 1.358732 0.000000 4.022244 7.364003 2.475389 8.335310 1.515717 9.655090 3.601093 7.181157 4.746748 5.953253 0.000000 7.363708 4.028764 8.339464 2.475132 9.658189 1.515675 7.183439 3.604963 5.957183 4.748747 10.427738 0.000000 5.297384 8.431309 3.581211 9.565876 2.540454 10.853840 4.836139 8.359498 5.921420 7.186048 1.356473 11.675032 0.000000 8.429346 5.301738 9.568084 3.580253 10.854993 2.540259 8.360008 4.838151 7.188119 5.921865 11.673619 1.356459 12.939759 0.000000 2.346522 6.889765 2.066152 7.334555 1.106623 8.766467 2.518568 6.379748 3.996165 4.949606 2.175281 9.559476 3.257300 10.689483 0.000000 3.546289 7.122228 2.129608 7.984277 1.107543 9.336595 3.189625 6.865527 4.414763 5.588133 2.163908 10.326434 2.663295 11.505249 1.789259 0.000000 6.889365 2.347755 7.335994 2.066268 8.767554 1.106629 6.380347 2.519292 4.950610 3.996575 9.557513 2.175518 10.689649 3.257821 8.890996 9.305506 0.000000 7.120059 3.540425 7.980958 2.129693 9.333399 1.107597 6.862789 3.186031 5.584804 4.412617 10.320673 2.163966 11.501649 2.663091 9.301253 9.795409 1.789025 0.000000 3.238983 4.875674 1.022088 6.188815 2.154466 7.398022 2.090461 4.894586 2.548519 3.905448 2.764964 8.388644 3.648070 9.664689 2.989243 2.588895 7.173557 7.988130 0.000000 4.874117 3.238990 6.188325 1.022089 7.397011 2.154349 4.893799 2.090459 3.905228 2.548278 8.382736 2.761199 9.660754 3.644232 7.171382 7.991781 2.989018 2.591862 6.453325 0.000000 3.405056 2.570704 2.635814 4.042772 4.109891 5.140446 2.256460 2.679270 1.098960 2.117540 4.856955 6.189523 5.892018 7.476525 4.545609 4.618252 4.864907 5.759997 2.310547 4.500508 0.000000 2.569742 3.405057 4.042384 2.635408 5.139665 4.109461 2.678775 2.256352 2.117455 1.098961 6.183070 4.855834 7.472170 5.889794 4.863103 5.764541 4.545425 4.618167 4.500365 2.310013 3.088182 0.000000 4.032700 7.207578 2.793920 8.105986 2.223438 9.401394 3.661050 6.999815 4.699369 5.810871 1.099690 10.036892 2.132828 11.285322 2.598580 3.123151 9.313426 10.154436 3.088404 8.142282 4.845293 6.018662 0.000000 7.209446 4.044829 8.114707 2.794306 9.408616 2.223516 7.005556 3.668705 5.819095 4.704199 10.040641 1.099687 11.290076 2.132840 9.319644 10.164057 2.598640 3.123282 8.153586 3.083357 6.030958 4.844861 9.551029 0.000000 6.162883 9.104474 4.479703 10.299254 3.539568 11.552517 5.698472 9.086807 6.711790 7.964833 2.144372 12.300783 1.095366 13.583137 4.179472 3.756288 11.348958 12.260771 4.464484 10.417649 6.625194 8.273018 2.483789 11.838355 0.000000 5.671113 8.810441 3.903561 9.981357 2.803009 11.270859 5.206584 8.760071 6.300791 7.587290 2.145661 12.194804 1.097658 13.447212 3.559159 2.463835 11.101007 11.837809 3.935247 10.083408 6.244320 7.881549 3.118694 11.892003 1.867827 0.000000 9.103300 6.169917 10.303886 4.478951 11.555830 3.539444 9.088982 5.702149 7.969029 6.713478 12.301585 2.144412 13.585062 1.095351 11.350960 12.266231 4.180031 3.756078 10.424594 4.459748 8.280437 6.622995 11.836074 2.483915 14.178673 14.151845 0.000000 8.806364 5.670958 9.979508 3.901875 11.268225 2.802477 8.757461 5.205434 7.585694 6.298740 12.190016 2.145494 13.444100 1.097639 11.096926 11.837695 3.559570 2.463208 10.082648 3.932555 7.881063 6.241254 11.883992 3.118588 14.147059 13.879260 1.867868 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.5007171 0.1703836 0.1655293</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= 158 158 158 158 158 MxSgAt= 28 MxSgA2= 28.</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 6328 NPrTT= 32214 LenC2= 5206 LenP2D= 17004.</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= 168 RedAO= T EigKep= 2.14D-03 NBF= 168</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168</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= 158 158 158 158 158 MxSgAt= 28 MxSgA2= 28.</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">-648.193597254335</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.060511170483</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.133086083852</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.415228300104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.354717129621</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.454473749475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039245449371</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.517590119721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.063116370246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.526060532361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008470412641</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.526535276593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000474744232</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.526573539660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038263067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.526581925259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008385599</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.526565669824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000016255435</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.526565804891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000135067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.526565757776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000047115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.526565848099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000090323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.526565853197</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.526565853334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.526565853358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.526565853343</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000014</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">-648.526565853</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.459661714749e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.083811530692e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.004074239480e+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=103288920.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      105294 IEndB=      105294 NGot=   402653184 MDV=   301777585</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   301777585 LenY=   301748920</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=  14196 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">-8.72891189e-05 -5.71913261e-02 1.51383222e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="28">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="28">8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001010698 0.000691147 0.069265892</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001014622 -0.002820513 -0.069205441</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007996117 -0.000547899 0.010588200</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008018465 -0.001103642 -0.010529971</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005030543 0.010168474 0.005554465</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005052074 0.009878772 -0.006081766</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000491574 0.001605698 -0.060766391</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000493509 0.004700277 0.060596580</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026993353 -0.000893840 -0.007223944</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026993103 -0.000593143 0.007259327</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016798906 0.005963406 0.002917053</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016796058 0.005783654 -0.003192517</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023606943 -0.008575997 -0.006713734</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023618567 -0.008201480 0.007136291</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006502221 -0.000365619 -0.011614808</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000555442 -0.005361813 0.001404801</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006501633 0.000213111 0.011619667</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000561414 -0.005421691 -0.001130827</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003998346 0.000315497 -0.006877739</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004004402 0.000646610 0.006847486</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004099743 -0.000085591 -0.001486956</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004099831 0.000012383 0.001491652</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000876489 -0.004659414 0.000770770</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000878193 -0.004692289 -0.000536169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001583062 -0.011280910 -0.000953481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002582764 0.012938416 0.000394251</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001591376 -0.011217563 0.001533654</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002562688 0.012903960 -0.001066346</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.069265892</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016353392</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">-648.541758679557</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.541891882950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000133203393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.541890087125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001795825</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.541955115718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000065028593</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.541954744381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000371337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.541955321144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000576764</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.541955401750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000080605</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.541955421426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019676</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.541955426797</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005370</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.541955426827</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.541955426907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000080</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">-648.541955427</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.453548999962e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.067686119483e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.963351079665e+02</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=103288920.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      105294 IEndB=      105294 NGot=   402653184 MDV=   301777585</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   301777585 LenY=   301748920</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=  14196 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="168">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168</array>
                     <array dataType="xsd:string" dictRef="x:label" size="168">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="168">-18.735648 -18.735644 -14.036836 -14.036823 -10.007943 -10.007920 -9.942723 -9.942705 -9.928988 -9.928480 -9.918971 -9.918884 -9.906802 -9.906717 -0.948796 -0.947366 -0.850938 -0.850681 -0.739573 -0.722962 -0.713444 -0.654202 -0.633914 -0.582294 -0.545384 -0.531853 -0.520020 -0.511552 -0.477446 -0.472668 -0.442603 -0.412085 -0.408786 -0.407091 -0.405366 -0.405348 -0.374300 -0.368365 -0.358042 -0.353419 -0.340891 -0.340488 -0.331977 -0.321925 -0.319468 -0.251802 -0.248533 -0.245700 -0.222859 -0.222438 -0.212161 -0.206730 -0.104075 -0.040700 -0.039582 0.000058 0.047465 0.049764 0.062953 0.101066 0.105017 0.106645 0.109291 0.116559 0.117358 0.122226 0.137546 0.141973 0.149270 0.160559 0.160784 0.163327 0.170282 0.201066 0.207335 0.213518 0.217405 0.228443 0.234151 0.254387 0.258456 0.263731 0.276332 0.283450 0.290411 0.296156 0.298197 0.308087 0.308252 0.314332 0.333528 0.338376 0.340545 0.354515 0.356351 0.359408 0.372145 0.379994 0.386974 0.390307 0.399753 0.428278 0.431654 0.445764 0.448656 0.467049 0.482074 0.492994 0.501792 0.540596 0.541886 0.555625 0.558239 0.576323 0.577346 0.596979 0.616034 0.711108 0.724990 0.725858 0.763221 0.766688 0.774919 0.780018 0.790565 0.833322 0.835388 0.866731 0.868105 0.878533 0.901022 0.911830 0.937457 0.941164 0.956815 1.020697 1.023260 1.044017 1.080331 1.086031 1.121677 1.129038 1.159283 1.161887 1.200083 1.208384 1.283626 1.314932 1.327407 1.359923 1.413686 1.433272 1.673557 1.698959 22.295951 22.381611 22.383448 22.467772 22.553851 22.579997 22.581725 22.670516 22.671336 22.713032 31.479472 31.481036 41.551327 41.555675</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">PT1269.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-17T13:59:00.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">O O N N C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.243560 -0.243562 -0.398970 -0.398986 -0.426829 -0.426783 0.251920 0.251870 -0.290592 -0.290522 -0.037271 -0.037302 -0.589511 -0.589481 0.264176 0.225057 0.264184 0.225050 0.298312 0.298331 0.252950 0.252915 0.246552 0.246564 0.223409 0.224340 0.223408 0.224331</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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                            dictRef="x:d"
                            size="3">-4.91242027e-04 -2.48506879e-02 1.25051052e-03</array>
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                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.324E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">14.4427673,-2.4052318,-12.0375355,-0.2550819,-12.0393327,-0.2406859</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01[X(C10H14N2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0004912 -0.0248507 0.0012505</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="1.82733571"
                        y3="0.27572576"
                        z3="1.82913181">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000005306 -0.000039381 0.000064325</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000005628 0.000069681 -0.000059118</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000008999 -0.000085095 0.000050063</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000003442 -0.000029562 -0.000038582</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000086450 -0.000074159 -0.000102267</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000070518 -0.000048418 0.000099608</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000013092 0.000125302 -0.000117108</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000015777 -0.000132105 0.000114842</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000051748 -0.000033226 0.000012435</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000056473 0.000041198 -0.000019407</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000030245 0.000005559 -0.000003298</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000009987 0.000009029 0.000001498</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000008293 0.000045394 0.000037217</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000013532 0.000040929 -0.000036085</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000028432 0.000014095 0.000029752</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000020600 0.000019642 0.000009766</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000020377 0.000004222 -0.000027954</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000026367 0.000012429 -0.000013131</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000008827 0.000024591 0.000009930</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000012023 0.000037090 -0.000009798</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000002820 -0.000004451 -0.000000147</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000006276 -0.000002071 0.000002532</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000029226 0.000022525 -0.000014766</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000024728 0.000024231 0.000003983</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000005247 0.000002427 0.000009724</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000011404 -0.000026398 -0.000017610</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000005128 0.000001382 -0.000005409</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000000171 -0.000024861 0.000019005</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.8270697"
                        y3="0.1895853"
                        z3="-1.84517663"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.03951269"
                        y3="0.25787016"
                        z3="-0.16708469"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.0383033"
                        y3="0.25868169"
                        z3="0.15049424"/>
                  <atom elementType="C"
                        id="a5"
                        x3="4.36264229"
                        y3="0.24956683"
                        z3="0.48361183"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-4.3618188"
                        y3="0.21913545"
                        z3="-0.49823965"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.8526988"
                        y3="0.26139763"
                        z3="0.55639709"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.85183823"
                        y3="0.23311124"
                        z3="-0.57308542"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.61960017"
                        y3="0.24511038"
                        z3="-0.28840524"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.6184958"
                        y3="0.25604968"
                        z3="0.27119378"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.21307105"
                        y3="-0.91307969"
                        z3="0.01199545"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-5.21464092"
                        y3="-0.9145862"
                        z3="0.03527595"/>
                  <atom elementType="C"
                        id="a13"
                        x3="6.44548645"
                        y3="-0.78399142"
                        z3="-0.53982678"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-6.44553027"
                        y3="-0.75274544"
                        z3="0.58181012"/>
                  <atom elementType="H"
                        id="a15"
                        x3="4.15738418"
                        y3="0.17953719"
                        z3="1.56877512"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.88807168"
                        y3="1.20692795"
                        z3="0.2991242"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.15753533"
                        y3="0.09127257"
                        z3="-1.57830801"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.884788"
                        y3="1.18633451"
                        z3="-0.36481944"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.00392167"
                        y3="0.23750878"
                        z3="-1.18835017"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.00221999"
                        y3="0.28464098"
                        z3="1.17161659"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.70172852"
                        y3="0.22219453"
                        z3="-1.38405204"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.70047296"
                        y3="0.28057232"
                        z3="1.3668189"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.77202085"
                        y3="-1.91061532"
                        z3="0.15240584"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.77679389"
                        y3="-1.91947283"
                        z3="-0.05307064"/>
                  <atom elementType="H"
                        id="a25"
                        x3="7.0320466"
                        y3="-1.65688344"
                        z3="-0.84614989"/>
                  <atom elementType="H"
                        id="a26"
                        x3="6.90738294"
                        y3="0.20027409"
                        z3="-0.6905803"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-7.03425392"
                        y3="-1.60636912"
                        z3="0.93469043"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-6.90384249"
                        y3="0.23964647"
                        z3="0.68140955"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">180.11919999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H14N2O2/c1-3-7-11-9(13)5-6-10(14)12-8-4-2/h3-6,11-12H,1-2,7-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,11,12,9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,13.1,14.1/rA:28O1O1NNCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s4;s1s3;s2s4;s7;s8s9;s5;s6;s11;s12;s5;s5;s6;s6;s3;s4;s9;s10;s11;s12;s13;s13;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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000294451</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Apr-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">78</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H14N2O2)]</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="1.82734"
                        y3="0.27573"
                        z3="1.82913"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.82707"
                        y3="0.18959"
                        z3="-1.84518"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.03951"
                        y3="0.25787"
                        z3="-0.16709"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.0383"
                        y3="0.25868"
                        z3="0.15049"/>
                  <atom elementType="C"
                        id="a5"
                        x3="4.36264"
                        y3="0.24957"
                        z3="0.48361"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-4.36182"
                        y3="0.21914"
                        z3="-0.49824"/>
                  <atom elementType="C" id="a7" x3="1.8527" y3="0.2614" z3="0.5564"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.85184"
                        y3="0.23311"
                        z3="-0.57309"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.6196"
                        y3="0.24511"
                        z3="-0.28841"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.6185"
                        y3="0.25605"
                        z3="0.27119"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.21307"
                        y3="-0.91308"
                        z3="0.0120"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-5.21464"
                        y3="-0.91459"
                        z3="0.03528"/>
                  <atom elementType="C"
                        id="a13"
                        x3="6.44549"
                        y3="-0.78399"
                        z3="-0.53983"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-6.44553"
                        y3="-0.75275"
                        z3="0.58181"/>
                  <atom elementType="H"
                        id="a15"
                        x3="4.15738"
                        y3="0.17954"
                        z3="1.56878"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.88807"
                        y3="1.20693"
                        z3="0.29912"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.15754"
                        y3="0.09127"
                        z3="-1.57831"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.88479"
                        y3="1.18634"
                        z3="-0.36482"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.00392"
                        y3="0.23751"
                        z3="-1.18835"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.00222"
                        y3="0.28464"
                        z3="1.17162"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.70173"
                        y3="0.2222"
                        z3="-1.38405"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.70047"
                        y3="0.28057"
                        z3="1.36682"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.77202"
                        y3="-1.91062"
                        z3="0.15241"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.77679"
                        y3="-1.91947"
                        z3="-0.05307"/>
                  <atom elementType="H"
                        id="a25"
                        x3="7.03205"
                        y3="-1.65688"
                        z3="-0.84615"/>
                  <atom elementType="H"
                        id="a26"
                        x3="6.90738"
                        y3="0.20027"
                        z3="-0.69058"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-7.03425"
                        y3="-1.60637"
                        z3="0.93469"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-6.90384"
                        y3="0.23965"
                        z3="0.68141"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
               </bondArray>
               <formula concise="C10H14N2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">180.11919999999992</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/C10H14N2O2/c1-3-7-11-9(13)5-6-10(14)12-8-4-2/h3-6,11-12H,1-2,7-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,11,12,9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,13.1,14.1/rA:28O1O1NNCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s4;s1s3;s2s4;s7;s8s9;s5;s6;s11;s12;s5;s5;s6;s6;s3;s4;s9;s10;s11;s12;s13;s13;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-10491.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=000294451-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">000294451</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000141 0.000045 0.024991 0.008711</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">-8.936932e-07</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">777.4541458773</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">168</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">392</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">168</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">52</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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="1.827336"
                                 y3="0.275726"
                                 z3="1.829132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.82707"
                                 y3="0.189585"
                                 z3="-1.845177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.039513"
                                 y3="0.25787"
                                 z3="-0.167085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.038303"
                                 y3="0.258682"
                                 z3="0.150494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="4.362642"
                                 y3="0.249567"
                                 z3="0.483612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.361819"
                                 y3="0.219135"
                                 z3="-0.49824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.852699"
                                 y3="0.261398"
                                 z3="0.556397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.851838"
                                 y3="0.233111"
                                 z3="-0.573085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.6196"
                                 y3="0.24511"
                                 z3="-0.288405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.618496"
                                 y3="0.25605"
                                 z3="0.271194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.213071"
                                 y3="-0.91308"
                                 z3="0.011995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.214641"
                                 y3="-0.914586"
                                 z3="0.035276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="6.445486"
                                 y3="-0.783991"
                                 z3="-0.539827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-6.44553"
                                 y3="-0.752745"
                                 z3="0.58181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="4.157384"
                                 y3="0.179537"
                                 z3="1.568775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.888072"
                                 y3="1.206928"
                                 z3="0.299124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.157535"
                                 y3="0.091273"
                                 z3="-1.578308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.884788"
                                 y3="1.186335"
                                 z3="-0.364819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.003922"
                                 y3="0.237509"
                                 z3="-1.18835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.00222"
                                 y3="0.284641"
                                 z3="1.171617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.701729"
                                 y3="0.222195"
                                 z3="-1.384052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.700473"
                                 y3="0.280572"
                                 z3="1.366819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.772021"
                                 y3="-1.910615"
                                 z3="0.152406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.776794"
                                 y3="-1.919473"
                                 z3="-0.053071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="7.032047"
                                 y3="-1.656883"
                                 z3="-0.84615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.907383"
                                 y3="0.200274"
                                 z3="-0.69058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-7.034254"
                                 y3="-1.606369"
                                 z3="0.93469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.903842"
                                 y3="0.239646"
                                 z3="0.68141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                        </bondArray>
                        <formula concise="C10H14N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">180.11919999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H14N2O2/c1-3-7-11-9(13)5-6-10(14)12-8-4-2/h3-6,11-12H,1-2,7-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,11,12,9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,13.1,14.1/rA:28O1O1NNCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s4;s1s3;s2s4;s7;s8s9;s5;s6;s11;s12;s5;s5;s6;s6;s3;s4;s9;s10;s11;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 5.182919 0.000000 2.335503 5.148231 0.000000 5.147092 2.335500 6.086107 0.000000 2.870346 6.613576 1.474499 7.408444 0.000000 6.612526 2.870551 7.408838 1.474488 8.779589 0.000000 1.273068 4.394703 1.389952 4.907817 2.511026 6.303513 0.000000 4.394176 1.273077 4.908234 1.389935 6.303701 2.511136 3.872999 0.000000 2.437935 2.900486 2.422986 3.684165 3.821831 4.985904 1.494821 2.487809 0.000000 2.899940 2.438051 3.684172 2.422817 4.985669 3.821761 2.487604 1.494813 1.358732 0.000000 4.022244 7.364003 2.475388 8.335309 1.515718 9.655090 3.601093 7.181157 4.746748 5.953253 0.000000 7.363708 4.028763 8.339464 2.475132 9.658189 1.515674 7.183439 3.604963 5.957183 4.748747 10.427738 0.000000 5.297384 8.431309 3.581210 9.565875 2.540454 10.853840 4.836139 8.359497 5.921420 7.186048 1.356473 11.675031 0.000000 8.429346 5.301738 9.568084 3.580253 10.854992 2.540258 8.360008 4.838151 7.188119 5.921864 11.673619 1.356458 12.939758 0.000000 2.346521 6.889765 2.066151 7.334555 1.106623 8.766467 2.518568 6.379748 3.996165 4.949606 2.175282 9.559476 3.257299 10.689482 0.000000 3.546289 7.122229 2.129608 7.984277 1.107543 9.336595 3.189625 6.865527 4.414764 5.588134 2.163909 10.326434 2.663294 11.505249 1.789260 0.000000 6.889365 2.347755 7.335994 2.066268 8.767553 1.106629 6.380346 2.519292 4.950609 3.996574 9.557513 2.175518 10.689648 3.257821 8.890995 9.305506 0.000000 7.120059 3.540425 7.980958 2.129694 9.333399 1.107598 6.862789 3.186031 5.584804 4.412617 10.320673 2.163966 11.501649 2.663091 9.301253 9.795409 1.789026 0.000000 3.238983 4.875675 1.022088 6.188815 2.154466 7.398022 2.090461 4.894586 2.548519 3.905448 2.764963 8.388645 3.648069 9.664689 2.989243 2.588894 7.173557 7.988130 0.000000 4.874117 3.238990 6.188326 1.022090 7.397011 2.154350 4.893800 2.090459 3.905228 2.548278 8.382736 2.761200 9.660754 3.644232 7.171381 7.991781 2.989018 2.591862 6.453325 0.000000 3.405056 2.570705 2.635814 4.042772 4.109891 5.140447 2.256460 2.679271 1.098960 2.117541 4.856954 6.189523 5.892018 7.476525 4.545609 4.618252 4.864907 5.759998 2.310547 4.500509 0.000000 2.569742 3.405058 4.042384 2.635408 5.139664 4.109462 2.678776 2.256351 2.117455 1.098961 6.183070 4.855834 7.472170 5.889793 4.863103 5.764542 4.545425 4.618167 4.500365 2.310013 3.088182 0.000000 4.032700 7.207578 2.793919 8.105986 2.223438 9.401394 3.661050 6.999815 4.699369 5.810871 1.099689 10.036893 2.132828 11.285322 2.598579 3.123150 9.313426 10.154437 3.088404 8.142282 4.845292 6.018662 0.000000 7.209447 4.044829 8.114707 2.794307 9.408616 2.223516 7.005557 3.668705 5.819095 4.704199 10.040641 1.099688 11.290076 2.132840 9.319644 10.164057 2.598640 3.123282 8.153586 3.083357 6.030959 4.844861 9.551030 0.000000 6.162883 9.104474 4.479703 10.299254 3.539568 11.552518 5.698472 9.086807 6.711791 7.964834 2.144372 12.300784 1.095367 13.583137 4.179472 3.756287 11.348958 12.260772 4.464483 10.417649 6.625194 8.273018 2.483790 11.838355 0.000000 5.671113 8.810441 3.903560 9.981357 2.803010 11.270859 5.206584 8.760071 6.300791 7.587290 2.145661 12.194804 1.097658 13.447212 3.559159 2.463835 11.101007 11.837809 3.935247 10.083409 6.244319 7.881549 3.118693 11.892003 1.867826 0.000000 9.103301 6.169917 10.303886 4.478951 11.555830 3.539444 9.088982 5.702149 7.969029 6.713478 12.301585 2.144412 13.585062 1.095351 11.350960 12.266232 4.180031 3.756078 10.424594 4.459748 8.280437 6.622995 11.836075 2.483915 14.178673 14.151845 0.000000 8.806363 5.670958 9.979508 3.901875 11.268225 2.802477 8.757460 5.205434 7.585694 6.298740 12.190015 2.145493 13.444099 1.097638 11.096925 11.837695 3.559570 2.463208 10.082648 3.932554 7.881063 6.241254 11.883991 3.118588 14.147058 13.879259 1.867868 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H14N2O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.857082"
                                 y3="-1.805071"
                                 z3="-0.304202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.85715"
                                 y3="1.80977"
                                 z3="-0.296462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.036342"
                                 y3="0.210702"
                                 z3="-0.328226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.035446"
                                 y3="-0.206524"
                                 z3="-0.32368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-4.369961"
                                 y3="-0.417873"
                                 z3="-0.305894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.369447"
                                 y3="0.421093"
                                 z3="-0.298131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.861557"
                                 y3="-0.532073"
                                 z3="-0.316742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.861024"
                                 y3="0.536807"
                                 z3="-0.313128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.614757"
                                 y3="0.292535"
                                 z3="-0.318566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.613987"
                                 y3="-0.287414"
                                 z3="-0.317964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.211879"
                                 y3="0.09207"
                                 z3="0.846726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.214047"
                                 y3="-0.102301"
                                 z3="0.846412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-6.43515"
                                 y3="0.661195"
                                 z3="0.706289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="6.435714"
                                 y3="-0.672255"
                                 z3="0.695872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-4.18249"
                                 y3="-1.504539"
                                 z3="-0.213015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-4.892838"
                                 y3="-0.245034"
                                 z3="-1.26682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.182979"
                                 y3="1.506826"
                                 z3="-0.193055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.889608"
                                 y3="0.258724"
                                 z3="-1.262415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.983992"
                                 y3="1.231448"
                                 z3="-0.329438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.982604"
                                 y3="-1.227237"
                                 z3="-0.328067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.678891"
                                 y3="1.389622"
                                 z3="-0.318769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.677967"
                                 y3="-1.38451"
                                 z3="-0.319368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.772625"
                                 y3="-0.034476"
                                 z3="1.846905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.778279"
                                 y3="0.014409"
                                 z3="1.849306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-7.016112"
                                 y3="0.995458"
                                 z3="1.572649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-6.895071"
                                 y3="0.798701"
                                 z3="-0.280837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="7.019055"
                                 y3="-1.016654"
                                 z3="1.556625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.891767"
                                 y3="-0.800286"
                                 z3="-0.294296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                        </bondArray>
                        <formula concise="C10H14N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">180.11919999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H14N2O2/c1-3-7-11-9(13)5-6-10(14)12-8-4-2/h3-6,11-12H,1-2,7-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,11,12,9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,13.1,14.1/rA:28O1O1NNCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s4;s1s3;s2s4;s7;s8s9;s5;s6;s11;s12;s5;s5;s6;s6;s3;s4;s9;s10;s11;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.5007168 0.1703836 0.1655293</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= 6328 NPrTT= 32214 LenC2= 5206 LenP2D= 17004.</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= 168 RedAO= T EigKep= 2.14D-03 NBF= 168</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168</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= 158 158 158 158 158 MxSgAt= 28 MxSgA2= 28.</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">-648.217021836838</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-647.990581925824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.226439911014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.434958180660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.444376254836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.507052629507</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.072094448847</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.531466177566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024413548059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.541570313505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010104135939</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.541879218761</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000308905255</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.541906799225</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027580464</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.541916103847</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009304622</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.541959130013</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000043026167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.541959186761</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000056748</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.541959224547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000037786</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.541959339627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000115080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.541959342373</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.541959342699</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.541959342720</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-648.541959342713</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</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">-648.541959343</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.453548631083e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.067685990299e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.963350219709e+02</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=103289200.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      105574 IEndB=      105574 NGot=   402653184 MDV=   301777305</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   301777305 LenY=   301748640</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=  14196 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=    28.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     29 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=1111111111111111111111111111</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= 402652732 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=103192000.</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= 14196 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 0 Test12= 6.93D-15 1.15D-09 XBig12= 4.83D+02 1.05D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 84 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 1 Test12= 6.93D-15 1.15D-09 XBig12= 1.21D+02 2.62D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 2 Test12= 6.93D-15 1.15D-09 XBig12= 2.25D-01 6.64D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 3 Test12= 6.93D-15 1.15D-09 XBig12= 1.49D-04 1.55D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">49 vectors produced by pass 4 Test12= 6.93D-15 1.15D-09 XBig12= 1.38D-08 2.13D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 6.93D-15 1.15D-09 XBig12= 1.11D-12 9.64D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 6.93D-15 1.15D-09 XBig12= 3.76D-16 2.08D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 392 with 87 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 147.62 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">256.006 -30.124 106.061 -0.112 0.012 80.797</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">383.966 -85.291 232.760 -0.253 0.152 120.983</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">PT874.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-17T14:02:46.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="52">-18.73565 -18.73564 -14.03684 -14.03682 -10.00794 -10.00792 -9.94272 -9.94271 -9.92899 -9.92848 -9.91897 -9.91889 -9.90680 -9.90672 -0.94880 -0.94737 -0.85094 -0.85068 -0.73957 -0.72296 -0.71344 -0.65420 -0.63391 -0.58229 -0.54538 -0.53185 -0.52002 -0.51155 -0.47745 -0.47267 -0.44260 -0.41209 -0.40879 -0.40709 -0.40537 -0.40535 -0.37430 -0.36837 -0.35804 -0.35342 -0.34089 -0.34049 -0.33198 -0.32193 -0.31947 -0.25180 -0.24853 -0.24570 -0.22286 -0.22244 -0.21216 -0.20673</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="116">-0.10408 -0.04070 -0.03958 0.00006 0.04746 0.04976 0.06295 0.10107 0.10502 0.10665 0.10929 0.11656 0.11736 0.12223 0.13755 0.14197 0.14927 0.16056 0.16078 0.16333 0.17028 0.20106 0.20734 0.21352 0.21741 0.22844 0.23416 0.25438 0.25845 0.26373 0.27633 0.28345 0.29041 0.29615 0.29820 0.30808 0.30825 0.31433 0.33353 0.33837 0.34054 0.35451 0.35635 0.35940 0.37214 0.37999 0.38697 0.39031 0.39974 0.42828 0.43165 0.44576 0.44866 0.46705 0.48207 0.49299 0.50179 0.54059 0.54188 0.55563 0.55824 0.57632 0.57734 0.59698 0.61603 0.71111 0.72499 0.72586 0.76322 0.76669 0.77492 0.78002 0.79057 0.83332 0.83539 0.86673 0.86810 0.87853 0.90102 0.91183 0.93745 0.94116 0.95681 1.02070 1.02326 1.04402 1.08033 1.08603 1.12168 1.12904 1.15928 1.16189 1.20008 1.20838 1.28363 1.31493 1.32741 1.35992 1.41369 1.43327 1.67356 1.69896 22.29595 22.38161 22.38345 22.46777 22.55385 22.58000 22.58172 22.67051 22.67133 22.71303 31.47947 31.48104 41.55133 41.55567</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="28">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="28">O O N N C C C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="28">-0.283028 -0.283068 -0.379697 -0.379789 -0.422666 -0.422116 0.261135 0.261147 -0.284847 -0.284698 -0.046615 -0.047508 -0.564819 -0.564474 0.261824 0.224196 0.261800 0.224259 0.303838 0.303925 0.251347 0.251319 0.239798 0.239806 0.221732 0.217688 0.221768 0.217743</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 N N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">-0.283028 -0.283068 -0.075859 -0.075864 0.063354 0.063943 0.261135 0.261147 -0.033500 -0.033379 0.193184 0.192298 -0.125400 -0.124963</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">5.09298310e-04 -7.58115914e-04 2.48581009e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.56005706e+02 -3.01242427e+01 1.06060574e+02 -1.12247319e-01 1.21312872e-02 8.07967965e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-1.1712 0.0003 0.0006 0.0007 1.7143 8.6037 16.6577 40.5791 45.7383</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="78">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="78">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="78">16.6272 40.3985 45.5467 52.2993 68.9316 83.3095 91.1793 105.2651 179.4491 194.4701 207.2230 248.9818 260.7190 302.7706 348.2979 360.8081 398.3365 462.3423 526.2073 578.2909 592.9733 635.1406 637.2001 652.6149 664.9765 732.7301 738.7006 876.2959 901.1313 910.4633 920.5733 928.7120 954.1839 954.6664 993.2154 995.4160 998.9267 1014.2858 1015.7331 1044.3303 1073.3397 1141.6444 1142.1328 1174.8969 1198.4143 1237.5413 1241.0617 1281.1348 1281.3013 1291.9904 1307.4406 1335.1462 1337.0196 1426.8287 1426.9227 1466.0427 1466.5829 1480.3985 1480.5017 1588.4260 1593.9373 1656.6818 1656.7905 1669.7293 2983.6876 2984.1633 3045.7488 3046.0668 3088.6537 3088.7705 3108.6694 3108.7054 3112.8721 3115.8536 3200.4082 3200.5474 3544.5349 3544.7858</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="78">4.3276 5.0222 3.6993 3.2980 4.4892 2.8133 2.4838 3.7542 4.0971 2.2673 4.7575 4.7299 4.5951 6.9703 2.5114 2.5941 2.4167 1.9135 2.4444 1.3655 1.1288 4.5899 2.4213 1.6919 2.0127 9.4720 4.2969 2.0686 1.4975 2.2167 2.1063 2.6365 1.3288 1.3439 1.0857 1.4955 1.4133 1.6321 1.8032 4.8656 3.3200 1.9310 1.9677 1.5294 1.9033 1.2047 1.2339 1.2515 1.2415 1.7265 1.4282 1.3470 1.3990 1.1986 1.1975 1.1409 1.1451 1.8050 1.7587 6.7380 7.1700 4.6084 4.6101 6.3855 1.0602 1.0601 1.1005 1.1006 1.0602 1.0602 1.0948 1.0948 1.0960 1.0873 1.1142 1.1142 1.0780 1.0779</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="78">0.0007 0.0048 0.0045 0.0053 0.0126 0.0115 0.0122 0.0245 0.0777 0.0505 0.1204 0.1728 0.1840 0.3765 0.1795 0.1990 0.2259 0.2410 0.3988 0.2691 0.2338 1.0909 0.5792 0.4246 0.5244 2.9963 1.3815 0.9359 0.7165 1.0826 1.0517 1.3398 0.7128 0.7217 0.6310 0.8730 0.8309 0.9893 1.0961 3.1265 2.2535 1.4828 1.5123 1.2438 1.6105 1.0871 1.1198 1.2103 1.2009 1.6980 1.4384 1.4148 1.4735 1.4377 1.4365 1.4448 1.4511 2.3307 2.2712 10.0165 10.7328 7.4521 7.4558 10.4891 5.5608 5.5623 6.0148 6.0167 5.9593 5.9597 6.2336 6.2338 6.2573 6.2193 6.7241 6.7248 7.9795 7.9801</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="78">1.3850 0.6194 0.6707 1.3325 6.5133 8.0026 0.3311 8.6167 5.8551 1.1965 1.5365 3.6319 26.9244 0.0330 8.0614 2.8985 12.8301 0.1373 1.5255 8.9349 224.8105 22.1712 1.2665 6.3648 23.6077 9.0366 1.4382 19.4234 6.3966 0.0677 1.3834 2.5562 166.8786 1.5572 70.7351 20.4680 1.7110 55.8325 0.9435 0.3056 10.2483 5.6423 0.1286 88.3722 0.0889 104.9499 0.9539 2.6180 0.4143 249.1615 0.0278 0.0211 53.9752 31.6062 6.3161 55.5729 59.5207 467.2650 9.9681 263.3549 0.0842 20.5898 16.8245 0.0141 54.8052 37.1408 8.6658 8.8801 12.0552 11.8778 3.3305 16.7601 0.0102 3.2594 20.9895 28.1913 58.7951 0.4495</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="28">8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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               </property>
               <property>
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                        y3="1.186335"
                        z3="-0.364819"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.003922"
                        y3="0.237509"
                        z3="-1.18835"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.00222"
                        y3="0.284641"
                        z3="1.171617"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.701729"
                        y3="0.222195"
                        z3="-1.384052"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.700473"
                        y3="0.280572"
                        z3="1.366819"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.772021"
                        y3="-1.910615"
                        z3="0.152406"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.776794"
                        y3="-1.919473"
                        z3="-0.053071"/>
                  <atom elementType="H"
                        id="a25"
                        x3="7.032047"
                        y3="-1.656883"
                        z3="-0.84615"/>
                  <atom elementType="H"
                        id="a26"
                        x3="6.907383"
                        y3="0.200274"
                        z3="-0.69058"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-7.034254"
                        y3="-1.606369"
                        z3="0.93469"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-6.903842"
                        y3="0.239646"
                        z3="0.68141"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">180.11919999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H14N2O2/c1-3-7-11-9(13)5-6-10(14)12-8-4-2/h3-6,11-12H,1-2,7-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,11,12,9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,13.1,14.1/rA:28O1O1NNCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s4;s1s3;s2s4;s7;s8s9;s5;s6;s11;s12;s5;s5;s6;s6;s3;s4;s9;s10;s11;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
