<?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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000171819</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.2852"
                        y3="-1.1900"
                        z3="1.9769"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.1988"
                        y3="1.5887"
                        z3="-1.4972"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.8246"
                        y3="-0.5781"
                        z3="1.3676"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.2842"
                        y3="1.0864"
                        z3="-0.6827"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.7796"
                        y3="-0.2169"
                        z3="0.5042"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.0430"
                        y3="1.2315"
                        z3="-1.1688"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.5705"
                        y3="-0.3014"
                        z3="-0.1110"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.6364"
                        y3="-1.5055"
                        z3="-1.0676"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.9227"
                        y3="-0.1446"
                        z3="0.5998"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.5174"
                        y3="-0.6066"
                        z3="0.9190"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.2989"
                        y3="0.9358"
                        z3="-0.9682"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.7307"
                        y3="-1.2922"
                        z3="-2.1048"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.8706"
                        y3="-2.7883"
                        z3="-0.2812"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.9003"
                        y3="1.0182"
                        z3="1.5371"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.1316"
                        y3="0.7041"
                        z3="-0.4735"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.7366"
                        y3="2.0587"
                        z3="1.4504"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.3159"
                        y3="-1.6122"
                        z3="-1.6049"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.7510"
                        y3="0.0001"
                        z3="-0.1007"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.1791"
                        y3="-1.0161"
                        z3="1.2109"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.7407"
                        y3="-1.2659"
                        z3="-1.6885"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.7279"
                        y3="-2.1449"
                        z3="-2.7968"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.5749"
                        y3="-0.4159"
                        z3="-2.7373"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.8157"
                        y3="-2.8082"
                        z3="0.2665"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.9201"
                        y3="-3.6310"
                        z3="-0.9830"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.0530"
                        y3="-3.0336"
                        z3="0.4013"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.2488"
                        y3="1.9790"
                        z3="-1.8258"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.1895"
                        y3="1.0104"
                        z3="2.3589"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.6829"
                        y3="2.8673"
                        z3="2.1714"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.4829"
                        y3="2.1264"
                        z3="0.6667"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.7065"
                        y3="0.0756"
                        z3="2.0781"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a30" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
               </bondArray>
               <formula concise="C 10 H 14 N 2 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.11799999999988</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/C10H14N2O4/c1-4-5-10(6(2)3)7(13)11-9(15)12(16)8(10)14/h4,6,11,16H,1,5H2,2-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,12,13,14,9,8,11,10,15,7,6,5,2,1,4,3/E:(2,3)/CRV:1.3,4.3,7.3,8.3,9.3,13.1,14.1,15.1/rA:30O1O1OO1NNCCCC3C3CCC3C3C3HHHHHHHHHHHHHH/rB:;;;s3;;;s7;s7;s1s5s7;s2s6s7;s8;s8;s9;s4s5s6;s14;s8;s9;s9;s12;s12;s12;s13;s13;s13;s6;s14;s16;s16;s3;/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-16661.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=000171819.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7500MB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000171819</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">16 16 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="30">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="30">0 0 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="30">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="30">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 2 3 3 4 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 12 12 12 13 13 13 14 14 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">10 11 5 30 15 10 15 11 15 26 8 9 10 11 12 13 17 14 18 19 20 21 22 23 24 25 16 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.2302 1.2312 1.4028 0.9727 1.2322 1.3846 1.3885 1.3887 1.3952 1.0162 1.5392 1.5357 1.5289 1.5295 1.5228 1.5228 1.0986 1.4937 1.0944 1.0948 1.0927 1.0982 1.0919 1.0925 1.0978 1.0929 1.3377 1.0866 1.0847 1.0843</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="52">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">5 3 3 10 11 11 15 8 8 8 9 9 10 7 7 7 12 12 13 7 7 7 14 14 18 1 1 5 2 2 6 8 8 8 20 20 21 8 8 8 23 23 24 9 9 16 4 4 5 14 14 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">30 10 15 15 15 26 26 9 10 11 10 11 11 12 13 17 13 17 17 14 18 19 18 19 19 5 7 7 6 7 7 20 21 22 21 22 22 23 24 25 24 25 25 16 27 27 5 6 6 28 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="52">100.7245 114.975 114.5386 128.9562 126.9761 116.4687 116.2452 109.2585 107.0366 106.9825 109.5789 109.4623 114.374 110.1511 110.1591 110.0481 111.053 107.6623 107.702 110.8994 112.5609 112.5372 108.0635 105.8386 106.5746 124.2747 122.6619 112.9949 122.0932 122.6812 115.1388 114.0853 108.5791 113.8559 105.1358 109.4661 104.9382 114.0344 108.8721 113.3607 105.5156 109.2689 105.1094 123.7419 118.608 117.6168 124.2251 121.8657 113.8177 120.3841 121.7142 117.9016</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>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="76">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">30 30 3 3 15 15 3 3 10 10 15 15 26 26 11 11 26 26 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 9 9 11 11 8 8 9 9 10 10 7 7 7 13 13 13 17 17 17 7 7 7 12 12 12 17 17 17 7 7 18 18 19 19 9 9 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">5 5 10 10 10 10 15 15 15 15 11 11 11 11 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="76">10 15 1 7 1 7 4 6 4 6 2 7 2 7 4 5 4 5 12 13 17 12 13 17 12 13 17 14 18 19 14 18 19 14 18 19 1 5 1 5 1 5 2 6 2 6 2 6 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 16 27 16 27 16 27 28 29 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="76">75.7702 -91.4142 -2.1706 174.8813 162.79 -20.1581 -7.3404 169.2272 -172.355 4.2126 -169.4036 13.8994 3.9215 -172.7754 176.1151 -0.5434 2.777 -173.8815 -59.8275 63.0159 -178.3789 -178.4033 -55.5599 63.0453 58.5793 -178.5774 -59.9722 179.8717 58.6698 -61.7844 -63.1496 175.6486 55.1944 63.0249 -58.177 -178.6312 89.8046 -87.3017 -28.563 154.3307 -151.8874 31.0063 -87.0663 89.609 31.2077 -152.1169 154.5949 -28.7297 65.4126 -177.7161 -61.229 -56.9048 59.9665 176.4537 -174.5827 -57.7114 58.7758 -62.1413 -179.6559 63.747 60.1714 -57.3431 -173.9402 177.8252 60.3106 -56.2865 -121.1415 61.0112 2.6736 -175.1738 116.5284 -61.319 -178.972 1.1304 -1.1049 178.9975</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">168</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">180</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">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 7750 NPrTT= 39718 LenC2= 7301 LenP2D= 24860.</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= 188 RedAO= T EigKep= 1.53D-03 NBF= 188</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188</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 20 out of a maximum of 168</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="84">0.00189 0.00371 0.00399 0.00564 0.00660 0.00720 0.00858 0.01410 0.01518 0.01693 0.01733 0.02030 0.02326 0.02916 0.02933 0.03468 0.03633 0.04123 0.04510 0.04933 0.05136 0.05183 0.05356 0.05519 0.05750 0.05806 0.05895 0.06509 0.08504 0.09371 0.12915 0.14307 0.15129 0.15498 0.15799 0.15955 0.16000 0.16007 0.16014 0.16020 0.16113 0.16154 0.17391 0.17924 0.19585 0.21445 0.22202 0.22848 0.22972 0.24040 0.24729 0.25176 0.25351 0.25763 0.28389 0.28702 0.29574 0.29919 0.31486 0.31909 0.33692 0.33907 0.33961 0.34075 0.34337 0.34406 0.34514 0.34546 0.34785 0.34849 0.35369 0.35476 0.35506 0.42513 0.44190 0.44913 0.45147 0.47049 0.47440 0.51814 0.58443 0.87875 0.89350 0.90317</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.05207063D-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">0.00165494 0.00000216 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000194 0.00000052 0.00000052</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="158">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="158">2.40161 2.37531 2.71106 1.91591 2.35625 2.64899 2.67757 2.66338 2.67130 1.93857 3.05940 2.94977 2.88247 2.91402 2.92386 2.92400 2.09873 2.86875 2.08280 2.08859 2.08725 2.08861 2.08350 2.08685 2.08847 2.08336 2.56319 2.07761 2.07125 2.07286 1.75919 2.03348 2.00613 2.23472 2.23910 2.03572 2.00285 1.95593 1.86929 1.84229 1.92096 1.91520 1.95915 1.94926 1.97087 1.84657 1.92313 1.88829 1.88111 1.98112 1.87392 1.88566 1.91333 1.91122 1.89659 2.04662 2.18930 2.04488 2.09142 2.15811 2.03043 1.93933 1.90028 1.96845 1.87488 1.88954 1.88844 1.95030 1.89546 1.97322 1.87929 1.88044 1.88179 2.16752 2.02576 2.08982 2.17831 2.15169 1.95288 2.11943 2.12158 2.04216 0.03124 -2.97935 -0.04150 3.03005 2.94913 -0.26250 -0.11088 3.00475 -3.10350 0.01213 -2.97047 0.25419 0.05167 -3.00686 3.10590 -0.01019 0.08188 -3.03421 -0.90420 1.27476 -2.95488 -3.01253 -0.83357 1.21998 1.17985 -2.92438 -0.87083 -3.00685 1.15888 -0.88379 -0.92870 -3.04615 1.19437 1.23561 -0.88184 -2.92451 1.51638 -1.54878 -0.61399 2.60404 -2.75259 0.46544 -1.48435 1.57067 0.62645 -2.60172 2.76830 -0.45986 1.27529 -2.94637 -0.85006 -0.93001 1.13152 -3.05537 -2.98249 -0.92097 1.17533 -1.02118 -3.09164 1.10388 1.17192 -0.89854 -2.98620 -3.05434 1.15838 -0.92928 -1.90262 1.25281 0.19261 -2.93514 2.27183 -0.85592 -3.13063 0.01778 -0.00336 -3.13813</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="158">-0.00014 0.00000 -0.00013 -0.00001 -0.00006 0.00001 -0.00013 -0.00009 0.00003 -0.00002 0.00016 -0.00006 0.00002 -0.00006 -0.00006 -0.00004 0.00001 -0.00005 -0.00003 0.00000 0.00000 -0.00004 -0.00004 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00021 -0.00005 0.00001 0.00004 0.00001 0.00006 -0.00006 0.00004 -0.00002 0.00000 -0.00003 0.00000 0.00001 0.00010 -0.00005 0.00000 -0.00005 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00005 0.00000 -0.00005 0.00003 -0.00003 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00002 -0.00005 -0.00001 0.00004 0.00002 0.00007 -0.00009 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00005 0.00001 0.00003 -0.00005 0.00006 -0.00002 0.00000 0.00003 -0.00003 0.00000 0.00000 -0.00002 0.00004 0.00002 0.00005 0.00003 0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00003 0.00001 0.00000 0.00003 0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00003 -0.00006 0.00003 -0.00008 0.00000 -0.00006 0.00002 -0.00006 -0.00003 -0.00001 0.00002 -0.00004 -0.00002 -0.00003 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00002 0.00003 -0.00003 -0.00002 -0.00003 0.00003 0.00004 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="158">-0.00003 0.00001 0.00007 0.00005 0.00000 0.00004 0.00006 -0.00002 0.00002 0.00000 -0.00005 0.00000 0.00011 -0.00007 -0.00003 0.00006 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00002 0.00001 0.00002 -0.00007 0.00003 0.00010 -0.00011 0.00008 0.00003 -0.00002 -0.00007 0.00001 -0.00002 0.00005 -0.00005 -0.00007 0.00009 0.00001 -0.00003 -0.00003 0.00004 -0.00004 0.00007 -0.00006 0.00002 0.00004 -0.00002 -0.00002 0.00005 -0.00005 0.00000 -0.00002 -0.00003 -0.00003 0.00008 -0.00003 0.00005 0.00003 0.00006 -0.00012 0.00000 -0.00002 0.00005 0.00008 -0.00011 0.00003 0.00003 -0.00003 0.00000 -0.00003 0.00000 0.00002 0.00048 0.00071 -0.00002 -0.00004 -0.00027 -0.00029 0.00015 -0.00009 0.00040 0.00016 -0.00004 -0.00006 0.00020 0.00018 -0.00020 0.00004 -0.00045 -0.00021 0.00002 0.00014 0.00003 0.00004 0.00016 0.00005 0.00006 0.00018 0.00007 -0.00041 -0.00050 -0.00053 -0.00037 -0.00046 -0.00049 -0.00044 -0.00053 -0.00056 0.00023 0.00025 0.00015 0.00017 0.00021 0.00023 -0.00008 -0.00006 0.00001 0.00003 -0.00009 -0.00007 0.00028 0.00034 0.00036 0.00024 0.00030 0.00032 0.00022 0.00029 0.00031 0.00092 0.00086 0.00082 0.00102 0.00096 0.00092 0.00106 0.00100 0.00096 0.00071 0.00067 0.00078 0.00074 0.00081 0.00077 -0.00003 -0.00003 0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="158">-0.00023 0.00002 -0.00040 -0.00026 -0.00009 0.00030 -0.00043 -0.00033 0.00015 -0.00006 0.00103 -0.00029 -0.00027 -0.00023 -0.00022 -0.00032 -0.00002 -0.00019 -0.00007 -0.00004 -0.00003 -0.00014 -0.00014 -0.00001 -0.00005 -0.00013 -0.00008 -0.00007 -0.00005 -0.00007 -0.00057 -0.00003 0.00029 0.00020 0.00003 0.00047 -0.00025 0.00013 -0.00006 0.00000 -0.00015 0.00012 -0.00004 0.00033 0.00011 0.00005 -0.00037 -0.00001 -0.00010 -0.00004 0.00004 0.00008 -0.00002 -0.00023 0.00019 0.00003 0.00005 -0.00034 0.00023 -0.00015 0.00004 -0.00006 -0.00006 0.00003 0.00004 -0.00003 0.00008 -0.00025 0.00001 0.00014 -0.00024 0.00021 0.00012 0.00007 -0.00028 0.00021 0.00030 -0.00010 -0.00019 0.00007 -0.00009 0.00002 0.00317 -0.00029 0.00050 -0.00335 0.00450 0.00065 0.00077 0.00151 -0.00316 -0.00242 -0.00009 -0.00167 0.00254 0.00096 0.00373 0.00299 0.00110 0.00036 -0.00081 -0.00096 -0.00100 -0.00066 -0.00081 -0.00085 -0.00059 -0.00074 -0.00078 0.00112 0.00114 0.00085 0.00102 0.00104 0.00076 0.00096 0.00098 0.00069 -0.00329 0.00091 -0.00332 0.00088 -0.00334 0.00086 -0.00226 -0.00058 -0.00203 -0.00036 -0.00216 -0.00049 0.00212 0.00210 0.00218 0.00202 0.00200 0.00208 0.00236 0.00234 0.00242 -0.00170 -0.00126 -0.00151 -0.00148 -0.00104 -0.00129 -0.00176 -0.00132 -0.00157 0.00098 0.00074 0.00098 0.00075 0.00106 0.00083 -0.00024 0.00013 0.00000 0.00037</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="158">-0.00026 0.00003 -0.00033 -0.00021 -0.00009 0.00034 -0.00037 -0.00036 0.00017 -0.00005 0.00098 -0.00029 -0.00016 -0.00030 -0.00024 -0.00026 -0.00002 -0.00020 -0.00006 -0.00005 -0.00002 -0.00017 -0.00014 -0.00001 -0.00008 -0.00012 -0.00010 -0.00006 -0.00005 -0.00007 -0.00055 -0.00002 0.00031 0.00014 0.00006 0.00057 -0.00036 0.00022 -0.00004 -0.00002 -0.00022 0.00013 -0.00006 0.00038 0.00005 -0.00002 -0.00028 0.00000 -0.00014 -0.00007 0.00007 0.00005 0.00005 -0.00029 0.00021 0.00006 0.00002 -0.00036 0.00028 -0.00020 0.00004 -0.00008 -0.00009 0.00000 0.00012 -0.00006 0.00013 -0.00022 0.00007 0.00002 -0.00024 0.00018 0.00018 0.00015 -0.00039 0.00024 0.00033 -0.00013 -0.00018 0.00004 -0.00009 0.00005 0.00366 0.00041 0.00048 -0.00339 0.00423 0.00036 0.00092 0.00142 -0.00276 -0.00226 -0.00013 -0.00173 0.00274 0.00114 0.00353 0.00303 0.00065 0.00015 -0.00078 -0.00082 -0.00097 -0.00062 -0.00065 -0.00080 -0.00052 -0.00056 -0.00071 0.00070 0.00064 0.00033 0.00065 0.00058 0.00027 0.00051 0.00045 0.00014 -0.00306 0.00116 -0.00317 0.00105 -0.00313 0.00109 -0.00234 -0.00064 -0.00202 -0.00033 -0.00226 -0.00056 0.00240 0.00243 0.00254 0.00226 0.00230 0.00240 0.00258 0.00262 0.00272 -0.00078 -0.00040 -0.00069 -0.00046 -0.00008 -0.00037 -0.00070 -0.00032 -0.00060 0.00168 0.00141 0.00176 0.00149 0.00188 0.00160 -0.00027 0.00010 0.00001 0.00038</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="158">2.40134 2.37534 2.71073 1.91570 2.35615 2.64933 2.67720 2.66302 2.67147 1.93852 3.06039 2.94948 2.88231 2.91371 2.92361 2.92374 2.09871 2.86855 2.08274 2.08853 2.08723 2.08845 2.08336 2.08684 2.08840 2.08324 2.56309 2.07755 2.07119 2.07279 1.75863 2.03347 2.00644 2.23485 2.23916 2.03629 2.00249 1.95614 1.86925 1.84227 1.92074 1.91532 1.95909 1.94964 1.97092 1.84655 1.92285 1.88829 1.88097 1.98105 1.87399 1.88570 1.91338 1.91093 1.89681 2.04669 2.18933 2.04452 2.09170 2.15792 2.03047 1.93925 1.90019 1.96845 1.87500 1.88948 1.88858 1.95008 1.89553 1.97324 1.87905 1.88063 1.88197 2.16767 2.02537 2.09006 2.17864 2.15156 1.95269 2.11947 2.12149 2.04220 0.03490 -2.97894 -0.04101 3.02667 2.95337 -0.26214 -0.10996 3.00617 -3.10626 0.00987 -2.97059 0.25245 0.05441 -3.00572 3.10943 -0.00716 0.08253 -3.03406 -0.90499 1.27393 -2.95585 -3.01314 -0.83422 1.21917 1.17932 -2.92494 -0.87154 -3.00615 1.15952 -0.88346 -0.92805 -3.04557 1.19464 1.23612 -0.88140 -2.92438 1.51332 -1.54762 -0.61715 2.60509 -2.75572 0.46652 -1.48669 1.57003 0.62442 -2.60204 2.76605 -0.46042 1.27769 -2.94393 -0.84753 -0.92775 1.13381 -3.05296 -2.97991 -0.91835 1.17806 -1.02196 -3.09204 1.10319 1.17146 -0.89862 -2.98657 -3.05504 1.15806 -0.92989 -1.90094 1.25422 0.19437 -2.93365 2.27371 -0.85432 -3.13090 0.01788 -0.00335 -3.13776</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">0.000207 0.000041 0.007499 0.001655</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">-1.546088e-06</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="30">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 2 3 3 4 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 12 12 12 13 13 13 14 14 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">10 11 5 30 15 10 15 11 15 26 8 9 10 11 12 13 17 14 18 19 20 21 22 23 24 25 16 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.2709 1.257 1.4346 1.0139 1.2469 1.4018 1.4169 1.4094 1.4136 1.0258 1.619 1.561 1.5253 1.542 1.5472 1.5473 1.1106 1.5181 1.1022 1.1052 1.1045 1.1052 1.1025 1.1043 1.1052 1.1025 1.3564 1.0994 1.0961 1.0969</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0001|-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|-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="52">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">5 3 3 10 11 11 15 8 8 8 9 9 10 7 7 7 12 12 13 7 7 7 14 14 18 1 1 5 2 2 6 8 8 8 20 20 21 8 8 8 23 23 24 9 9 16 4 4 5 14 14 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">30 10 15 15 15 26 26 9 10 11 10 11 11 12 13 17 13 17 17 14 18 19 18 19 19 5 7 7 6 7 7 20 21 22 21 22 22 23 24 25 24 25 25 16 27 27 5 6 6 28 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="52">100.7939 116.5101 114.9426 128.0398 128.2909 116.6382 114.755 112.0663 107.1024 105.5554 110.0627 109.7327 112.2508 111.6844 112.9224 105.8005 110.1872 108.1909 107.7796 113.5098 107.3676 108.0401 109.6258 109.5049 108.6668 117.2629 125.4378 117.1628 119.8294 123.6507 116.3352 111.1157 108.878 112.784 107.4225 108.2627 108.1998 111.744 108.6016 113.0571 107.6751 107.7416 107.8185 124.1898 116.0678 119.7377 124.8081 123.2827 111.8916 121.4343 121.5577 117.0069</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="75">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="75">30 30 3 3 15 15 3 3 10 10 15 15 26 26 11 11 26 26 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 9 9 11 11 8 8 9 9 10 10 7 7 7 13 13 13 17 17 17 7 7 7 12 12 12 17 17 17 7 7 18 18 19 19 9 9 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="75">3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="75">5 5 10 10 10 10 15 15 15 15 11 11 11 11 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="75">10 15 1 7 1 7 4 6 4 6 2 7 2 7 4 5 4 5 12 13 17 12 13 17 12 13 17 14 18 19 14 18 19 14 18 19 1 5 1 5 1 5 2 6 2 6 2 6 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 16 27 16 27 16 27 28 29 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="75">1.7898 -170.7042 -2.3775 173.6093 168.9729 -15.0402 -6.3531 172.1594 -177.8176 0.6948 -170.1952 14.564 2.9606 -172.2803 177.9551 -0.5839 4.6915 -173.8475 -51.807 73.0381 -169.3021 -172.6052 -47.7601 69.8997 67.6002 -167.5548 -49.895 -172.2799 66.3992 -50.6372 -53.2103 -174.5313 68.4323 70.7952 -50.5258 -167.5622 86.8822 -88.7387 -35.1789 149.2003 -157.7116 26.6676 -85.0472 89.9926 35.8927 -149.0675 158.6121 -26.3481 73.0689 -168.8145 -48.7051 -53.2856 64.8311 -175.0595 -170.8843 -52.7677 67.3417 -58.5093 -177.138 63.2475 67.1463 -51.4824 -171.0969 -175.0009 66.3705 -53.2441 -109.0122 71.781 11.0356 -168.1712 130.1662 -49.0406 -179.3718 1.0188 -0.1924</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="75">-DE/DX =    0.0|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.2852"
                                 y3="-1.1900"
                                 z3="1.9769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.1988"
                                 y3="1.5887"
                                 z3="-1.4972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.8246"
                                 y3="-0.5781"
                                 z3="1.3676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.2842"
                                 y3="1.0864"
                                 z3="-0.6827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.7796"
                                 y3="-0.2169"
                                 z3="0.5042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.0430"
                                 y3="1.2315"
                                 z3="-1.1688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.5705"
                                 y3="-0.3014"
                                 z3="-0.1110">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.6364"
                                 y3="-1.5055"
                                 z3="-1.0676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.9227"
                                 y3="-0.1446"
                                 z3="0.5998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.5174"
                                 y3="-0.6066"
                                 z3="0.9190">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.2989"
                                 y3="0.9358"
                                 z3="-0.9682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.7307"
                                 y3="-1.2922"
                                 z3="-2.1048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.8706"
                                 y3="-2.7883"
                                 z3="-0.2812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.9003"
                                 y3="1.0182"
                                 z3="1.5371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.1316"
                                 y3="0.7041"
                                 z3="-0.4735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.7366"
                                 y3="2.0587"
                                 z3="1.4504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.3159"
                                 y3="-1.6122"
                                 z3="-1.6049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.7510"
                                 y3="0.0001"
                                 z3="-0.1007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.1791"
                                 y3="-1.0161"
                                 z3="1.2109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.7407"
                                 y3="-1.2659"
                                 z3="-1.6885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.7279"
                                 y3="-2.1449"
                                 z3="-2.7968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.5749"
                                 y3="-0.4159"
                                 z3="-2.7373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.8157"
                                 y3="-2.8082"
                                 z3="0.2665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.9201"
                                 y3="-3.6310"
                                 z3="-0.9830">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.0530"
                                 y3="-3.0336"
                                 z3="0.4013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.2488"
                                 y3="1.9790"
                                 z3="-1.8258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.1895"
                                 y3="1.0104"
                                 z3="2.3589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.6829"
                                 y3="2.8673"
                                 z3="2.1714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.4829"
                                 y3="2.1264"
                                 z3="0.6667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.7065"
                                 y3="0.0756"
                                 z3="2.0781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a30" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 14 N 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">212.11799999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H14N2O4/c1-4-5-10(6(2)3)7(13)11-9(15)12(16)8(10)14/h4,6,11,16H,1,5H2,2-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,12,13,14,9,8,11,10,15,7,6,5,2,1,4,3/E:(2,3)/CRV:1.3,4.3,7.3,8.3,9.3,13.1,14.1,15.1/rA:30O1O1OO1NNCCCC3C3CCC3C3C3HHHHHHHHHHHHHH/rB:;;;s3;;;s7;s7;s1s5s7;s2s6s7;s8;s8;s9;s4s5s6;s14;s8;s9;s9;s12;s12;s12;s13;s13;s13;s6;s14;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6801444 0.4670702 0.4472922</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <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">11  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">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>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <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">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>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="188">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="188">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|29  H  1S|2S|30  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="188">1.13249 0.85912 0.97523 0.85768 1.30899 1.01969 1.06139 0.41503 0.31254 0.22669 1.13249 0.85915 0.97397 0.85740 1.17936 1.12987 1.08316 0.31381 0.32305 0.33363 1.13252 0.85913 0.97187 0.93913 1.11524 1.23740 1.03914 0.35935 0.41977 0.23796 1.13251 0.85916 0.97929 0.83844 1.07573 1.13827 1.17295 0.22493 0.37224 0.38922 1.15923 0.83084 0.84004 0.68929 0.92460 1.12317 1.01979 0.03879 0.29577 0.19469 1.15914 0.83103 0.83141 0.71633 0.98212 1.08158 1.08228 0.02285 0.33320 0.33753 1.17426 0.81379 0.72548 0.56471 0.88748 0.87566 0.87228 0.01562 -0.02156 -0.02051 1.17431 0.81400 0.72644 0.55895 0.91649 0.84372 0.86986 0.12019 0.01814 0.05981 1.17418 0.81411 0.72325 0.69144 0.87416 0.92599 0.91233 0.13911 0.19082 0.13710 1.17443 0.81386 0.78523 0.25703 0.87239 0.77729 0.87099 0.06133 0.15173 0.08583 1.17448 0.81389 0.78891 0.24790 0.84227 0.85514 0.80786 0.01720 0.13489 0.15620 1.17418 0.81425 0.72333 0.70720 0.89643 0.94075 0.89981 0.17109 0.22702 0.19403 1.17418 0.81425 0.72327 0.70895 0.93796 0.87640 0.92303 0.24555 0.15906 0.18036 1.17442 0.81404 0.75954 0.43272 0.86461 0.87752 0.85898 0.14209 0.01681 0.12880 1.17435 0.81440 0.79427 0.10864 0.88588 0.82551 0.83470 0.08375 0.15321 0.17370 1.17443 0.81419 0.75608 0.58931 0.85446 0.89485 0.87573 0.20852 0.17554 0.25203 0.52084 0.23140 0.51423 0.23924 0.51181 0.23950 0.51595 0.25284 0.51348 0.26302 0.51503 0.22566 0.51555 0.25172 0.51339 0.26264 0.51529 0.22598 0.48416 0.14981 0.52199 0.23184 0.51870 0.26339 0.51784 0.25129 0.49347 0.13264</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.4697 0.0138 -0.5296</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.5623</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-107.7228 -94.7450 -93.4754</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.3678 -2.7715 8.7276</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-9.0751 3.9027 5.1724 -5.3678 -2.7715 8.7276</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">37.1216 11.7750 0.0312 -6.5485 -3.7870 17.0687 -30.2525 18.4350 -3.3329 -0.0684</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2121.6786 -1121.3534 -962.9838 43.8073 -73.7531 -1.4401 -10.5028 -19.9399 -0.0640 -519.1076 -466.5137 -343.5058 20.6279 32.3300 -26.0181</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.319898"
                                 y3="-1.100654"
                                 z3="1.998879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.216682"
                                 y3="1.589055"
                                 z3="-1.686008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.798382"
                                 y3="-0.385084"
                                 z3="1.490706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.302348"
                                 y3="1.234919"
                                 z3="-0.674386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.751178"
                                 y3="-0.035084"
                                 z3="0.574718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.023876"
                                 y3="1.294083"
                                 z3="-1.215199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.636944"
                                 y3="-0.241751"
                                 z3="-0.131024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="0.649963"
                                 y3="-1.531186"
                                 z3="-1.109921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.009254"
                                 y3="-0.03382"
                                 z3="0.583189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.460811"
                                 y3="-0.474042"
                                 z3="0.902237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.335696"
                                 y3="0.965703"
                                 z3="-1.041611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.846899"
                                 y3="-1.493132"
                                 z3="-2.089636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.633026"
                                 y3="-2.872932"
                                 z3="-0.339463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.98078"
                                 y3="1.049863"
                                 z3="1.645915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.134716"
                                 y3="0.853635"
                                 z3="-0.460033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.589849"
                                 y3="2.255425"
                                 z3="1.521687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.286393"
                                 y3="-1.469374"
                                 z3="-1.703931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.747505"
                                 y3="0.227535"
                                 z3="-0.192351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.304599"
                                 y3="-0.994304"
                                 z3="1.043385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.795165"
                                 y3="-1.713994"
                                 z3="-1.568108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.703489"
                                 y3="-2.272698"
                                 z3="-2.859883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.951029"
                                 y3="-0.520838"
                                 z3="-2.598952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.495934"
                                 y3="-2.963313"
                                 z3="0.343715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.695435"
                                 y3="-3.6998"
                                 z3="-1.070079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.283481"
                                 y3="-3.01736"
                                 z3="0.256011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a26"
                                 x3="-1.237408"
                                 y3="2.015364"
                                 z3="-1.912713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.434435"
                                 y3="0.807396"
                                 z3="2.568657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.548579"
                                 y3="3.001986"
                                 z3="2.323112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.140092"
                                 y3="2.529722"
                                 z3="0.613277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.270465"
                                 y3="-0.874519"
                                 z3="2.204612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a30" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 14 N 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">212.11799999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H14N2O4/c1-4-5-10(6(2)3)7(13)11-9(15)12(16)8(10)14/h4,6,11,16H,1,5H2,2-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,12,13,14,9,8,11,10,15,7,6,5,2,1,4,3/E:(2,3)/CRV:1.3,4.3,7.3,8.3,9.3,13.1,14.1,15.1/rA:30O1O1OO1NNCCCC3C3CCC3C3C3HHHHHHHHHHHHHH/rB:;;;s3;;;s7;s7;s1s5s7;s2s6s7;s8;s8;s9;s4s5s6;s14;s8;s9;s9;s12;s12;s12;s13;s13;s13;s6;s14;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 4.813939 0.000000 2.629289 5.487210 0.000000 4.636405 4.644397 2.750639 0.000000 2.283032 4.069017 1.434632 2.362054 0.000000 4.069478 2.308413 3.645600 2.342523 2.345093 0.000000 2.487921 2.471016 3.801581 4.241912 2.498782 2.508495 0.000000 3.284909 3.223190 4.468545 4.843738 3.292690 3.285570 1.618966 0.000000 2.926989 2.900198 4.905134 5.603955 3.760442 3.767945 1.560952 2.637498 0.000000 1.270875 3.710709 2.412146 3.671596 1.401784 2.815465 1.525337 2.529852 2.529191 0.000000 3.734195 1.256962 4.249670 3.666428 2.822966 1.409398 1.542032 2.517516 2.537680 2.546729 0.000000 4.643814 3.171745 5.968690 5.996661 4.708593 4.095676 2.620326 1.547238 3.049581 3.913486 3.070499 0.000000 3.084944 4.697145 4.616651 5.698577 3.817530 4.569054 2.639428 1.547312 3.287225 2.914270 3.913635 2.537803 0.000000 3.168979 3.460677 4.992349 5.773169 4.031387 4.156149 2.575203 4.003438 1.518080 2.972660 3.152171 4.520961 4.598531 0.000000 3.627541 3.643587 2.404217 1.246872 1.416910 1.413590 2.998369 3.723461 4.364445 2.533863 2.540418 4.900631 4.643515 4.627183 0.000000 4.467394 3.552315 6.000523 6.370412 4.998769 4.633976 3.575077 5.002693 2.541360 4.140076 3.648984 5.257880 5.795954 1.356384 5.311661 0.000000 3.721274 3.407865 4.206123 4.179611 3.065130 2.901626 2.198555 1.110600 3.544253 2.795213 2.599088 2.168011 2.162656 4.765301 3.218687 5.705392 0.000000 3.996816 2.535384 5.827936 6.152065 4.571161 4.050563 2.162974 2.886991 1.102172 3.461737 2.661383 2.715046 3.755737 2.154835 4.929477 2.659910 3.790635 0.000000 2.795044 3.912402 5.158649 6.273598 4.193933 4.627814 2.174085 2.768174 1.105232 2.817461 3.473531 3.205330 2.869786 2.155578 5.038121 3.297101 3.806137 1.793348 0.000000 4.775270 3.662737 6.512304 6.831873 5.299026 4.874233 2.981715 2.201191 2.840549 4.271002 3.675182 1.104527 2.743638 4.316488 5.667828 5.034409 3.094234 2.380024 2.752908 0.000000 5.392157 4.065476 6.538926 6.491393 5.360795 4.781781 3.564959 2.173045 4.118350 4.698181 3.957804 1.105246 2.803336 5.605222 5.501368 6.362993 2.437455 3.802218 4.151039 1.781176 0.000000 5.160752 2.413375 6.269022 5.863839 4.900457 3.749503 2.809871 2.220539 3.219720 4.251763 2.691546 1.102543 3.517780 4.526244 4.812221 5.009530 2.589758 2.643136 3.689960 1.788526 1.788400 0.000000 3.083231 4.992175 5.138482 6.456407 4.378540 5.187010 2.893120 2.209007 2.983751 3.215162 4.324632 2.864578 1.104315 4.246925 5.328857 5.460722 3.098612 3.469194 2.240641 2.627521 3.283759 3.851245 0.000000 4.147887 5.350052 5.454513 6.363199 4.703341 5.283556 3.583762 2.169457 4.230700 3.953789 4.679438 2.689750 1.105172 5.620323 5.395895 6.765409 2.518046 4.517229 3.791549 2.932631 2.501239 3.744299 1.783823 0.000000 2.590884 5.219290 3.844226 5.297271 3.339113 4.615321 2.949744 2.223916 3.776929 2.630118 4.234618 3.516227 1.102467 4.858087 4.350218 6.136793 2.497527 4.462875 3.377998 3.808442 3.769797 4.401872 1.782394 1.783960 0.000000 5.084481 2.501138 4.447702 2.531112 3.264293 1.025849 3.432517 4.096909 4.579246 3.837210 2.082129 4.674804 5.465261 4.894155 2.065201 5.147876 3.618206 4.694200 5.508396 5.503499 5.285213 4.131510 6.111452 6.091717 5.562522 0.000000 2.653863 4.331348 4.527772 5.756493 3.851453 4.538472 3.004160 4.429029 2.231624 2.830370 3.777078 5.211742 4.758596 1.099425 4.681232 2.127890 5.138087 3.111841 2.515902 5.032079 6.247272 5.360528 4.378629 5.839635 4.788353 5.355428 0.000000 5.016468 4.454590 6.383975 6.807413 5.546944 5.310275 4.494326 5.995007 3.540385 4.812285 4.512722 6.338043 6.728545 2.142844 5.856156 1.096057 6.651857 3.750294 4.203280 6.119058 7.443111 6.082275 6.372666 7.737043 6.966061 5.766224 2.473426 0.000000 5.202986 3.141827 6.673189 6.696240 5.523064 4.712617 3.807991 5.065682 2.802044 4.698148 3.612402 5.016118 6.031730 2.144838 5.637806 1.096911 5.753523 2.470471 3.647164 4.783989 6.098353 4.586742 5.740153 6.900506 6.528293 5.080127 3.114351 1.869882 0.000000 1.974379 5.776359 1.013857 3.715258 1.905483 4.236972 3.782675 4.466122 4.653148 2.265263 4.551534 5.981300 4.346980 4.699838 3.178880 5.821133 4.423472 5.669214 4.721654 6.371715 6.587589 6.404713 4.691669 5.244271 3.512396 5.135270 4.085053 6.185833 6.587514 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6304311 0.4556040 0.4368873</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= 185 185 185 185 185 MxSgAt= 30 MxSgA2= 30.</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 7750 NPrTT= 39718 LenC2= 7277 LenP2D= 24645.</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= 188 RedAO= T EigKep= 1.81D-03 NBF= 188</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188</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= 185 185 185 185 185 MxSgAt= 30 MxSgA2= 30.</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">-798.281728531502</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-797.687333971706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.594394559796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-798.441058125988</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.753724154283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-798.804315519797</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.363257393809</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-798.806262107639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001946587842</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-798.809062065058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002799957420</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-798.809475701757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000413636698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-798.809558313874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000082612117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-798.809571935411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013621538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-798.809475937220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000095998192</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-798.809476175162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000237942</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-798.809476332135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000156974</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-798.809476646099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000313963</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-798.809476679892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033793</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-798.809476681487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001595</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-798.809476681730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000243</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-798.809476681819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-798.809476681791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000028</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">-798.809476682</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.963346353568e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.300130071193e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.488492732628e+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=161326699.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      126898 IEndB=      126898 NGot=   983040000 MDV=   825088842</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   825088842 LenY=   825053057</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=  17766 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">5.78224420e-01 5.43233114e-03 -2.08363211e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="30">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="30">8 8 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">-0.003193748 -0.012919477 0.032138727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020740740 0.022118784 -0.018189421</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018152573 -0.016865194 -0.003446039</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027305071 0.007315049 -0.003642028</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002878120 -0.009466015 0.007767517</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000770559 0.001725023 -0.005337220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004799150 0.007959431 0.007963299</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004746581 -0.011397233 -0.008204171</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006565920 0.008116609 0.012967292</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025083719 0.014481754 -0.030575881</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007446886 -0.018684970 0.020201288</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003042427 -0.012735722 -0.018783452</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002453116 -0.019714668 -0.006859732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000699302 0.001573346 0.003885487</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010980957 0.010737560 -0.014322369</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006520620 0.010551151 0.002517707</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007161593 0.000961477 -0.002338794</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001449380 0.001573694 -0.006288019</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005128103 -0.009198073 -0.000476578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004085069 0.002692853 0.004205892</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000966237 -0.006428118 -0.003017252</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000847628 0.007448748 -0.000218650</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004075417 0.002648726 0.004344160</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000731641 -0.003986438 -0.005686206</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002727076 0.000716453 0.006218671</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004511286 0.005354252 -0.004825404</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007300941 -0.003925689 0.005674764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001886438 0.007048292 0.004288042</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005197620 0.001986388 -0.005944824</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008701054 0.010312011 0.025983196</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.032138727</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010840004</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">-798.837239398486</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-798.837321113226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000081714740</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-798.837321192479</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000079253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-798.837452292461</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000131099982</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-798.837451432857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000859603</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-798.837452779626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001346769</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-798.837452797402</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017776</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-798.837452860684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000063282</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-798.837452862181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001497</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-798.837452862576</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000395</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-798.837452862571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-798.837452862551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000020</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">-798.837452863</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.951868470640e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.252814968816e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.465487887019e+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=161326699.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      126898 IEndB=      126898 NGot=   983040000 MDV=   825088842</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   825088842 LenY=   825053057</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=  17766 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="188">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188</array>
                     <array dataType="xsd:string" dictRef="x:label" size="188">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="188">-18.839997 -18.793651 -18.785333 -18.783239 -14.131437 -14.080640 -10.080808 -10.052139 -10.049836 -9.974775 -9.948980 -9.920520 -9.913313 -9.903074 -9.900580 -9.900340 -1.063950 -1.008853 -0.995159 -0.979646 -0.902641 -0.837054 -0.786709 -0.726329 -0.697710 -0.658123 -0.636159 -0.628837 -0.612084 -0.568644 -0.539525 -0.528517 -0.508394 -0.483355 -0.471399 -0.448761 -0.424535 -0.420414 -0.419404 -0.411361 -0.402485 -0.395278 -0.385721 -0.375244 -0.367978 -0.367150 -0.355919 -0.351901 -0.337247 -0.328523 -0.323431 -0.319577 -0.315113 -0.303694 -0.276328 -0.274821 -0.265024 -0.239868 -0.236457 -0.235498 -0.110828 -0.071647 -0.036253 -0.032200 -0.011933 0.047294 0.058109 0.073054 0.085067 0.088093 0.088928 0.105441 0.112288 0.120980 0.122281 0.124959 0.134175 0.139776 0.141976 0.146469 0.151655 0.166001 0.173832 0.178209 0.179680 0.190071 0.206399 0.212687 0.223219 0.235977 0.239343 0.243532 0.268651 0.270456 0.279029 0.282696 0.287293 0.300075 0.318625 0.322940 0.326339 0.332914 0.337382 0.359087 0.365797 0.370139 0.381460 0.388139 0.389636 0.409676 0.421025 0.435034 0.452040 0.459181 0.478617 0.484008 0.490272 0.495744 0.507422 0.537210 0.546486 0.550242 0.562872 0.577862 0.579253 0.595207 0.606954 0.622468 0.652649 0.683878 0.704100 0.713360 0.722745 0.755373 0.783885 0.808592 0.819764 0.824169 0.832996 0.851372 0.867572 0.898031 0.907819 0.914050 0.929250 0.937260 0.949896 0.965956 0.982846 0.990473 1.013854 1.048616 1.062746 1.092345 1.110773 1.126365 1.130467 1.152413 1.174649 1.177216 1.188831 1.215794 1.294852 1.303713 1.337563 1.414271 1.427102 1.479331 1.620762 1.660796 1.720063 1.766699 22.306014 22.375932 22.438949 22.485754 22.571376 22.608662 22.642590 22.650072 22.667011 22.693947 31.416372 31.453021 41.451982 41.498357 41.535091 41.558337</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="188">29.117755 29.116846 29.117115 29.116551 22.043943 22.043121 15.958616 15.954642 15.956228 15.956676 15.959700 15.956234 15.956436 15.956255 15.956200 15.956573 2.268673 2.469770 2.577977 2.762177 2.275787 2.323708 1.543112 1.429279 1.671287 1.817915 1.404873 1.692940 1.761327 1.563370 1.467447 1.521591 1.449515 1.742363 1.346292 1.056191 1.461395 1.440599 2.092520 1.735895 2.263276 1.791442 1.635535 1.398780 1.704339 1.317965 1.474669 1.455201 1.373601 1.987800 1.355757 1.318124 1.212454 1.410815 2.328947 2.221888 2.313410 2.247338 2.275839 1.507350 2.225944 2.290832 1.444736 2.900005 2.519571 1.529770 1.751712 1.459111 1.461398 1.369658 1.463277 1.821941 1.482336 1.373896 1.472576 1.315907 1.430399 1.967882 1.284838 1.393396 1.498612 1.639581 1.477026 1.140962 1.367993 1.399061 1.600618 1.661365 1.189291 1.576976 1.580803 1.462534 1.641484 1.596294 2.005370 1.496364 1.457096 1.584504 1.649855 1.808325 1.383270 1.550480 1.484381 1.863075 2.236280 2.020824 2.385719 2.382092 2.298592 2.077572 3.045071 2.536096 2.778831 2.366595 2.913157 2.213344 2.285955 2.085414 2.087019 2.226171 1.976880 2.261472 2.219154 2.223706 2.176892 2.446410 2.208413 2.421433 2.303031 2.485720 2.466657 2.247952 2.648155 2.688844 2.692350 2.944636 2.612288 2.474535 2.888643 2.826292 2.712839 2.863724 2.849692 2.938201 2.836977 2.892481 2.635246 2.835396 2.754498 3.005967 2.964035 2.705317 2.963786 2.782139 2.723697 2.647186 2.798355 2.801755 2.773364 2.890908 2.806957 2.683790 2.906817 3.042880 3.102681 2.924147 3.726292 3.683192 5.094751 4.963091 5.228246 5.314286 57.400592 57.404699 57.394144 57.400412 57.407524 57.406602 57.393901 57.384054 57.391806 57.396076 80.071671 80.074736 105.847864 105.845864 105.840685 105.839718</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.951868470640D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4519.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-24T14:00:48.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">O O 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="30">-0.168842 -0.185882 -0.311528 -0.182744 -0.116210 -0.377468 0.112795 -0.101904 -0.582486 0.149900 0.161253 -0.748105 -0.743020 -0.069518 0.151581 -0.595144 0.247759 0.246528 0.248695 0.231209 0.223502 0.259311 0.232732 0.223974 0.258729 0.366037 0.246167 0.217916 0.230873 0.373890</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="55">-14.08064 -10.08081 -10.05214 -10.04984 -9.97477 -9.94898 -9.92052 -9.91331 -9.90307 -9.90058 -9.90034 -1.06395 -1.00885 -0.99516 -0.97965 -0.90264 -0.83705 -0.78671 -0.72633 -0.69771 -0.65812 -0.63616 -0.62884 -0.61208 -0.56864 -0.53953 -0.52852 -0.50839 -0.48335 -0.47140 -0.44876 -0.42454 -0.42041 -0.41940 -0.41136 -0.40249 -0.39528 -0.38572 -0.37524 -0.36798 -0.36715 -0.35592 -0.35190 -0.33725 -0.32852 -0.32343 -0.31958 -0.31511 -0.30369 -0.27633 -0.27482 -0.26502 -0.23987 -0.23646 -0.23550</array>
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                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="188">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="188">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|29  H  1S|2S|30  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="188">1.13253 0.85913 0.97029 0.88850 1.28726 1.04629 1.03825 0.46712 0.34517 0.24576 1.13253 0.85912 0.97563 0.86620 1.18190 1.11372 1.07656 0.33804 0.34005 0.33216 1.13258 0.85908 0.97187 0.94973 1.03041 1.29671 1.03254 0.34032 0.45899 0.27130 1.13256 0.85911 0.98314 0.84687 1.06125 1.11657 1.19013 0.22937 0.36797 0.39529 1.15931 0.83083 0.84056 0.71732 0.92608 1.10899 0.99388 0.05283 0.31216 0.20224 1.15918 0.83104 0.82993 0.73682 0.96928 1.08689 1.06582 0.03809 0.35457 0.33062 1.17437 0.81380 0.72501 0.59186 0.87664 0.85933 0.85257 0.00968 0.01418 -0.02151 1.17442 0.81402 0.72558 0.58709 0.90774 0.81661 0.85069 0.11288 0.01102 0.08058 1.17424 0.81414 0.72285 0.71289 0.85428 0.92247 0.90580 0.13805 0.19552 0.11055 1.17450 0.81387 0.78596 0.28723 0.85337 0.77463 0.86026 -0.00281 0.14257 0.06737 1.17457 0.81391 0.79060 0.26784 0.82667 0.83206 0.80916 0.03324 0.12846 0.14824 1.17422 0.81429 0.72230 0.71665 0.87926 0.94002 0.89581 0.15186 0.24564 0.18779 1.17423 0.81429 0.72299 0.71474 0.93210 0.86348 0.91683 0.24154 0.14815 0.17893 1.17447 0.81410 0.75840 0.46369 0.80830 0.88560 0.88192 0.18020 -0.01469 0.09810 1.17442 0.81446 0.79422 0.12586 0.87469 0.81359 0.82651 0.06208 0.15728 0.16722 1.17447 0.81424 0.75575 0.61049 0.79273 0.90338 0.90701 0.24227 0.14638 0.23768 0.51613 0.25791 0.50996 0.23820 0.50956 0.26280 0.51118 0.26196 0.50947 0.26951 0.50877 0.22589 0.50993 0.26661 0.50917 0.26835 0.51240 0.24392 0.47957 0.15099 0.51381 0.23828 0.51281 0.26882 0.51131 0.25935 0.46081 0.15510</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">O O 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="30">-0.280280 -0.215908 -0.343527 -0.182251 -0.144192 -0.402243 0.104056 -0.080639 -0.550809 0.243058 0.175259 -0.727843 -0.707272 -0.050110 0.189669 -0.584390 0.225958 0.251840 0.227642 0.226856 0.221016 0.265343 0.223465 0.222476 0.243673 0.369444 0.247913 0.218370 0.229336 0.384091</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">9.47750145e-01 -7.18957935e-01 -3.37639854e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.4089 -1.8274 -0.8582</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.1431</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-111.7962 -92.0956 -94.1511</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.5976 0.1977 4.6193</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-12.4486 7.2521 5.1966 0.5976 0.1977 4.6193</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">41.4518 -3.0597 4.3348 -7.1678 -23.5479 6.9828 -25.7847 1.3660 -0.5634 13.3179</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2181.1263 -1201.8760 -1022.0823 89.7907 -26.7414 24.5274 -28.0177 8.9980 -33.8338 -519.1728 -493.8970 -358.2742 -17.5603 26.2629 2.3648</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-798.8374529</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.305E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.651E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-9.2552404,5.3917229,3.8635175,0.4442784,0.1469692,3.4343098</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H14N2O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.9477501 -0.7189579 -0.3376399</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="-0.31989849"
                        y3="-1.10065425"
                        z3="1.99887915">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000030477 -0.000061258 -0.000195197</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000031314 0.000034438 0.000070330</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000040450 -0.000031999 -0.000089513</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000057028 -0.000050218 -0.000029723</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000049110 0.000111017 -0.000012596</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000194423 0.000053698 0.000041844</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000061111 0.000094795 -0.000027619</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000049089 -0.000012350 -0.000099823</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000065473 0.000014203 0.000030451</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000057186 0.000085619 0.000341245</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000153959 -0.000108795 -0.000066992</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000059380 -0.000097234 -0.000018646</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000028401 -0.000035819 -0.000014816</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000049122 0.000043819 -0.000051061</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000088855 -0.000050034 0.000090470</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000018826 -0.000004469 0.000032892</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000002085 -0.000034407 -0.000014558</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000022425 -0.000004318 0.000019397</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000022056 0.000007926 0.000037595</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000011225 0.000016855 -0.000006086</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000004551 0.000032840 0.000026080</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000015954 -0.000022465 0.000031901</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000011571 0.000009561 -0.000029010</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000023614 0.000011762 0.000012934</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000006038 0.000041537 -0.000025899</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000054811 -0.000033386 0.000006188</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000003087 -0.000048818 -0.000017913</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000009943 -0.000010821 -0.000002373</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000010770 0.000001137 0.000016464</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000083714 0.000047185 -0.000055965</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.21668173"
                        y3="1.58905506"
                        z3="-1.68600811"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.79838157"
                        y3="-0.38508426"
                        z3="1.4907058"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.30234805"
                        y3="1.23491904"
                        z3="-0.67438607"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.75117763"
                        y3="-0.03508435"
                        z3="0.57471827"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.02387619"
                        y3="1.2940831"
                        z3="-1.2151995"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.63694437"
                        y3="-0.2417507"
                        z3="-0.13102448"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.64996326"
                        y3="-1.53118624"
                        z3="-1.10992079"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.0092543"
                        y3="-0.03382026"
                        z3="0.58318887"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.46081074"
                        y3="-0.47404182"
                        z3="0.90223656"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.33569555"
                        y3="0.96570288"
                        z3="-1.0416108"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.84689932"
                        y3="-1.49313162"
                        z3="-2.08963648"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.63302588"
                        y3="-2.8729321"
                        z3="-0.33946308"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.98077968"
                        y3="1.04986256"
                        z3="1.64591487"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.13471593"
                        y3="0.85363482"
                        z3="-0.46003293"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.58984909"
                        y3="2.25542483"
                        z3="1.52168682"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.28639326"
                        y3="-1.46937389"
                        z3="-1.70393065"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.74750532"
                        y3="0.22753476"
                        z3="-0.19235102"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.30459932"
                        y3="-0.99430393"
                        z3="1.04338462"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.79516475"
                        y3="-1.7139943"
                        z3="-1.5681083"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.70348923"
                        y3="-2.27269752"
                        z3="-2.85988318"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.95102948"
                        y3="-0.52083764"
                        z3="-2.59895245"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.4959338"
                        y3="-2.96331276"
                        z3="0.34371521"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.69543517"
                        y3="-3.6998002"
                        z3="-1.07007866"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.28348089"
                        y3="-3.01736025"
                        z3="0.25601096"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.23740772"
                        y3="2.0153636"
                        z3="-1.91271315"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.43443493"
                        y3="0.80739612"
                        z3="2.56865666"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.54857873"
                        y3="3.00198631"
                        z3="2.32311228"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.14009189"
                        y3="2.52972238"
                        z3="0.61327708"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.27046534"
                        y3="-0.87451937"
                        z3="2.20461249"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a30" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.11799999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H14N2O4/c1-4-5-10(6(2)3)7(13)11-9(15)12(16)8(10)14/h4,6,11,16H,1,5H2,2-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,12,13,14,9,8,11,10,15,7,6,5,2,1,4,3/E:(2,3)/CRV:1.3,4.3,7.3,8.3,9.3,13.1,14.1,15.1/rA:30O1O1OO1NNCCCC3C3CCC3C3C3HHHHHHHHHHHHHH/rB:;;;s3;;;s7;s7;s1s5s7;s2s6s7;s8;s8;s9;s4s5s6;s14;s8;s9;s9;s12;s12;s12;s13;s13;s13;s6;s14;s16;s16;s3;/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-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000171819</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">84</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H14N2O4)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.3199"
                        y3="-1.10065"
                        z3="1.99888"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.21668"
                        y3="1.58906"
                        z3="-1.68601"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.79838"
                        y3="-0.38508"
                        z3="1.49071"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.30235"
                        y3="1.23492"
                        z3="-0.67439"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.75118"
                        y3="-0.03508"
                        z3="0.57472"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.02388"
                        y3="1.29408"
                        z3="-1.2152"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.63694"
                        y3="-0.24175"
                        z3="-0.13102"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.64996"
                        y3="-1.53119"
                        z3="-1.10992"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.00925"
                        y3="-0.03382"
                        z3="0.58319"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.46081"
                        y3="-0.47404"
                        z3="0.90224"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.3357"
                        y3="0.9657"
                        z3="-1.04161"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.8469"
                        y3="-1.49313"
                        z3="-2.08964"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.63303"
                        y3="-2.87293"
                        z3="-0.33946"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.98078"
                        y3="1.04986"
                        z3="1.64592"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.13472"
                        y3="0.85364"
                        z3="-0.46003"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.58985"
                        y3="2.25543"
                        z3="1.52169"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.28639"
                        y3="-1.46937"
                        z3="-1.70393"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.74751"
                        y3="0.22754"
                        z3="-0.19235"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.3046"
                        y3="-0.9943"
                        z3="1.04339"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.79517"
                        y3="-1.71399"
                        z3="-1.56811"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.70349"
                        y3="-2.2727"
                        z3="-2.85988"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.95103"
                        y3="-0.52084"
                        z3="-2.59895"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.49593"
                        y3="-2.96331"
                        z3="0.34372"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.69544"
                        y3="-3.6998"
                        z3="-1.07008"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.28348"
                        y3="-3.01736"
                        z3="0.25601"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.23741"
                        y3="2.01536"
                        z3="-1.91271"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.43444"
                        y3="0.8074"
                        z3="2.56866"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.54858"
                        y3="3.00199"
                        z3="2.32311"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.14009"
                        y3="2.52972"
                        z3="0.61328"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.27047"
                        y3="-0.87452"
                        z3="2.20461"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a30" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
               </bondArray>
               <formula concise="C 10 H 14 N 2 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.11799999999988</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/C10H14N2O4/c1-4-5-10(6(2)3)7(13)11-9(15)12(16)8(10)14/h4,6,11,16H,1,5H2,2-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,12,13,14,9,8,11,10,15,7,6,5,2,1,4,3/E:(2,3)/CRV:1.3,4.3,7.3,8.3,9.3,13.1,14.1,15.1/rA:30O1O1OO1NNCCCC3C3CCC3C3C3HHHHHHHHHHHHHH/rB:;;;s3;;;s7;s7;s1s5s7;s2s6s7;s8;s8;s9;s4s5s6;s14;s8;s9;s9;s12;s12;s12;s13;s13;s13;s6;s14;s16;s16;s3;/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-26845.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=000171819-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000171819</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">16 16 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="30">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="30">0 0 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="30">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000600 0.000113 0.042308 0.012686</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-6.235846e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1193.3027942297</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">188</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">440</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">188</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">60</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.319898"
                                 y3="-1.100654"
                                 z3="1.998879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.216682"
                                 y3="1.589055"
                                 z3="-1.686008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.798382"
                                 y3="-0.385084"
                                 z3="1.490706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.302348"
                                 y3="1.234919"
                                 z3="-0.674386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.751178"
                                 y3="-0.035084"
                                 z3="0.574718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.023876"
                                 y3="1.294083"
                                 z3="-1.215199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.636944"
                                 y3="-0.241751"
                                 z3="-0.131024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.649963"
                                 y3="-1.531186"
                                 z3="-1.109921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.009254"
                                 y3="-0.03382"
                                 z3="0.583189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.460811"
                                 y3="-0.474042"
                                 z3="0.902237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.335696"
                                 y3="0.965703"
                                 z3="-1.041611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.846899"
                                 y3="-1.493132"
                                 z3="-2.089636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.633026"
                                 y3="-2.872932"
                                 z3="-0.339463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.98078"
                                 y3="1.049863"
                                 z3="1.645915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.134716"
                                 y3="0.853635"
                                 z3="-0.460033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.589849"
                                 y3="2.255425"
                                 z3="1.521687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.286393"
                                 y3="-1.469374"
                                 z3="-1.703931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.747505"
                                 y3="0.227535"
                                 z3="-0.192351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.304599"
                                 y3="-0.994304"
                                 z3="1.043385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.795165"
                                 y3="-1.713994"
                                 z3="-1.568108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.703489"
                                 y3="-2.272698"
                                 z3="-2.859883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.951029"
                                 y3="-0.520838"
                                 z3="-2.598952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.495934"
                                 y3="-2.963313"
                                 z3="0.343715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.695435"
                                 y3="-3.6998"
                                 z3="-1.070079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.283481"
                                 y3="-3.01736"
                                 z3="0.256011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.237408"
                                 y3="2.015364"
                                 z3="-1.912713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.434435"
                                 y3="0.807396"
                                 z3="2.568657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.548579"
                                 y3="3.001986"
                                 z3="2.323112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.140092"
                                 y3="2.529722"
                                 z3="0.613277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.270465"
                                 y3="-0.874519"
                                 z3="2.204612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a30" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 14 N 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">212.11799999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H14N2O4/c1-4-5-10(6(2)3)7(13)11-9(15)12(16)8(10)14/h4,6,11,16H,1,5H2,2-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,12,13,14,9,8,11,10,15,7,6,5,2,1,4,3/E:(2,3)/CRV:1.3,4.3,7.3,8.3,9.3,13.1,14.1,15.1/rA:30O1O1OO1NNCCCC3C3CCC3C3C3HHHHHHHHHHHHHH/rB:;;;s3;;;s7;s7;s1s5s7;s2s6s7;s8;s8;s9;s4s5s6;s14;s8;s9;s9;s12;s12;s12;s13;s13;s13;s6;s14;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 4.813939 0.000000 2.629289 5.487210 0.000000 4.636405 4.644397 2.750639 0.000000 2.283032 4.069017 1.434632 2.362054 0.000000 4.069478 2.308413 3.645599 2.342523 2.345092 0.000000 2.487920 2.471016 3.801581 4.241912 2.498782 2.508494 0.000000 3.284909 3.223190 4.468545 4.843737 3.292690 3.285569 1.618966 0.000000 2.926989 2.900198 4.905134 5.603955 3.760442 3.767944 1.560952 2.637499 0.000000 1.270875 3.710709 2.412146 3.671596 1.401785 2.815465 1.525337 2.529852 2.529191 0.000000 3.734195 1.256961 4.249671 3.666428 2.822966 1.409398 1.542032 2.517516 2.537680 2.546730 0.000000 4.643813 3.171745 5.968690 5.996661 4.708593 4.095675 2.620326 1.547238 3.049581 3.913486 3.070498 0.000000 3.084944 4.697144 4.616651 5.698577 3.817530 4.569054 2.639427 1.547312 3.287225 2.914270 3.913635 2.537802 0.000000 3.168979 3.460677 4.992349 5.773169 4.031387 4.156149 2.575204 4.003439 1.518080 2.972660 3.152171 4.520961 4.598531 0.000000 3.627542 3.643587 2.404217 1.246872 1.416909 1.413590 2.998369 3.723461 4.364445 2.533863 2.540419 4.900631 4.643515 4.627184 0.000000 4.467394 3.552315 6.000523 6.370412 4.998770 4.633976 3.575078 5.002693 2.541360 4.140077 3.648984 5.257881 5.795954 1.356384 5.311661 0.000000 3.721274 3.407865 4.206124 4.179611 3.065130 2.901626 2.198555 1.110599 3.544253 2.795214 2.599089 2.168010 2.162656 4.765301 3.218688 5.705393 0.000000 3.996816 2.535383 5.827937 6.152065 4.571161 4.050563 2.162974 2.886991 1.102172 3.461737 2.661383 2.715046 3.755737 2.154835 4.929476 2.659910 3.790635 0.000000 2.795043 3.912402 5.158649 6.273598 4.193934 4.627814 2.174085 2.768174 1.105232 2.817461 3.473531 3.205330 2.869785 2.155579 5.038121 3.297102 3.806137 1.793349 0.000000 4.775270 3.662737 6.512305 6.831873 5.299026 4.874233 2.981716 2.201192 2.840549 4.271003 3.675182 1.104527 2.743638 4.316488 5.667828 5.034409 3.094234 2.380024 2.752908 0.000000 5.392156 4.065477 6.538926 6.491393 5.360795 4.781781 3.564959 2.173045 4.118351 4.698181 3.957804 1.105247 2.803335 5.605222 5.501369 6.362994 2.437455 3.802218 4.151039 1.781176 0.000000 5.160751 2.413375 6.269022 5.863839 4.900457 3.749503 2.809871 2.220538 3.219720 4.251763 2.691545 1.102543 3.517779 4.526244 4.812220 5.009530 2.589757 2.643135 3.689959 1.788526 1.788400 0.000000 3.083231 4.992175 5.138483 6.456407 4.378541 5.187010 2.893120 2.209007 2.983752 3.215162 4.324633 2.864578 1.104315 4.246926 5.328858 5.460723 3.098612 3.469194 2.240641 2.627521 3.283758 3.851245 0.000000 4.147887 5.350052 5.454514 6.363198 4.703341 5.283555 3.583762 2.169457 4.230700 3.953789 4.679438 2.689749 1.105172 5.620323 5.395895 6.765409 2.518046 4.517229 3.791549 2.932631 2.501238 3.744298 1.783823 0.000000 2.590883 5.219290 3.844226 5.297270 3.339113 4.615321 2.949743 2.223916 3.776929 2.630118 4.234619 3.516227 1.102467 4.858087 4.350218 6.136793 2.497527 4.462874 3.377998 3.808442 3.769797 4.401871 1.782395 1.783961 0.000000 5.084481 2.501138 4.447702 2.531111 3.264293 1.025850 3.432518 4.096909 4.579246 3.837211 2.082129 4.674804 5.465261 4.894156 2.065201 5.147876 3.618207 4.694200 5.508396 5.503500 5.285214 4.131510 6.111452 6.091717 5.562522 0.000000 2.653862 4.331349 4.527773 5.756493 3.851454 4.538471 3.004160 4.429029 2.231624 2.830370 3.777079 5.211741 4.758596 1.099425 4.681233 2.127890 5.138087 3.111841 2.515902 5.032079 6.247273 5.360528 4.378629 5.839635 4.788353 5.355428 0.000000 5.016467 4.454589 6.383975 6.807413 5.546944 5.310274 4.494325 5.995007 3.540384 4.812285 4.512722 6.338043 6.728544 2.142843 5.856156 1.096056 6.651857 3.750294 4.203280 6.119058 7.443111 6.082275 6.372666 7.737042 6.966060 5.766224 2.473426 0.000000 5.202985 3.141826 6.673189 6.696240 5.523064 4.712617 3.807991 5.065681 2.802043 4.698148 3.612402 5.016118 6.031730 2.144838 5.637806 1.096912 5.753523 2.470471 3.647163 4.783988 6.098353 4.586742 5.740153 6.900506 6.528293 5.080128 3.114351 1.869881 0.000000 1.974380 5.776358 1.013856 3.715258 1.905483 4.236971 3.782673 4.466121 4.653148 2.265262 4.551533 5.981299 4.346980 4.699837 3.178880 5.821133 4.423472 5.669213 4.721653 6.371714 6.587589 6.404711 4.691669 5.244271 3.512395 5.135270 4.085052 6.185832 6.587513 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H14N2O4</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.457446"
                                 y3="0.527763"
                                 z3="-2.215616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.210913"
                                 y3="-1.147936"
                                 z3="1.977547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.924094"
                                 y3="0.239277"
                                 z3="-1.352142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.343158"
                                 y3="-0.641247"
                                 z3="1.219837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.824655"
                                 y3="0.059503"
                                 z3="-0.448214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.034938"
                                 y3="-0.77414"
                                 z3="1.596497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.628446"
                                 y3="0.215815"
                                 z3="0.000975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.833209"
                                 y3="1.721648"
                                 z3="0.559177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.906767"
                                 y3="-0.32328"
                                 z3="-0.714455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.541327"
                                 y3="0.255192"
                                 z3="-0.977152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.323199"
                                 y3="-0.647258"
                                 z3="1.241859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.111247"
                                 y3="1.842335"
                                 z3="1.42289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.846252"
                                 y3="2.784592"
                                 z3="-0.56517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.694499"
                                 y3="-1.655092"
                                 z3="-1.411438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.175335"
                                 y3="-0.456111"
                                 z3="0.824106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.21829"
                                 y3="-2.831019"
                                 z3="-0.984102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.044523"
                                 y3="1.925468"
                                 z3="1.208387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.693038"
                                 y3="-0.427168"
                                 z3="0.050901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.229942"
                                 y3="0.432507"
                                 z3="-1.453294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.019884"
                                 y3="1.80954"
                                 z3="0.795767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.101824"
                                 y3="2.818554"
                                 z3="1.941038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.188316"
                                 y3="1.048926"
                                 z3="2.184575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.644817"
                                 y3="2.590152"
                                 z3="-1.302733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.040979"
                                 y3="3.773937"
                                 z3="-0.11275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.108827"
                                 y3="2.845977"
                                 z3="-1.112426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.236035"
                                 y3="-1.242793"
                                 z3="2.486605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.083283"
                                 y3="-1.630288"
                                 z3="-2.324967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.043987"
                                 y3="-3.765977"
                                 z3="-1.528906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.829573"
                                 y3="-2.890634"
                                 z3="-0.07526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.430309"
                                 y3="0.450476"
                                 z3="-2.21207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a30" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 14 N 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">212.11799999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H14N2O4/c1-4-5-10(6(2)3)7(13)11-9(15)12(16)8(10)14/h4,6,11,16H,1,5H2,2-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,12,13,14,9,8,11,10,15,7,6,5,2,1,4,3/E:(2,3)/CRV:1.3,4.3,7.3,8.3,9.3,13.1,14.1,15.1/rA:30O1O1OO1NNCCCC3C3CCC3C3C3HHHHHHHHHHHHHH/rB:;;;s3;;;s7;s7;s1s5s7;s2s6s7;s8;s8;s9;s4s5s6;s14;s8;s9;s9;s12;s12;s12;s13;s13;s13;s6;s14;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6304311 0.4556040 0.4368873</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= 7750 NPrTT= 39718 LenC2= 7277 LenP2D= 24645.</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= 188 RedAO= T EigKep= 1.81D-03 NBF= 188</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188</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= 185 185 185 185 185 MxSgAt= 30 MxSgA2= 30.</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">-798.326125537118</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-797.571087930502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.755037606616</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-798.383281991676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.812194061175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-798.833283438473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.450001446796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-798.832760082329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000523356144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-798.829338040560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.003422041769</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-798.837453069580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008115029020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-798.837535516868</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000082447288</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-798.837542783153</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007266284</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-798.837472775329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000070007823</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-798.837472210952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000564377</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-798.837473196234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000985283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-798.837473324730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000128495</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-798.837473354114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029384</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-798.837473355693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001580</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-798.837473355922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-798.837473355969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-798.837473355946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000023</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">-798.837473356</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.951867184272e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.252815079795e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.465488093782e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=161327011.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      127210 IEndB=      127210 NGot=   939524096 MDV=   781572626</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   781572626 LenY=   781536841</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=  17766 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=    30.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     31 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=111111111111111111111111111111</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= 939523604 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=161208706.</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= 17766 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 0 Test12= 8.26D-15 1.08D-09 XBig12= 2.93D+02 7.82D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 90 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 1 Test12= 8.26D-15 1.08D-09 XBig12= 1.70D+02 2.56D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 2 Test12= 8.26D-15 1.08D-09 XBig12= 5.21D-01 7.44D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 3 Test12= 8.26D-15 1.08D-09 XBig12= 3.33D-04 1.27D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">59 vectors produced by pass 4 Test12= 8.26D-15 1.08D-09 XBig12= 5.99D-08 1.68D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 8.26D-15 1.08D-09 XBig12= 5.71D-12 3.54D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 8.26D-15 1.08D-09 XBig12= 1.29D-15 3.23D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.60D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 432 with 93 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 134.65 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">153.084 -1.657 125.770 2.335 -8.954 125.106</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">307.353 -9.416 206.091 -2.352 -42.854 250.833</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">PT1923.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-24T14:09:00.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="60">-18.84000 -18.79365 -18.78534 -18.78323 -14.13142 -14.08063 -10.08080 -10.05213 -10.04983 -9.97478 -9.94898 -9.92052 -9.91333 -9.90308 -9.90058 -9.90035 -1.06395 -1.00885 -0.99515 -0.97964 -0.90263 -0.83705 -0.78671 -0.72633 -0.69771 -0.65812 -0.63616 -0.62883 -0.61208 -0.56864 -0.53952 -0.52851 -0.50839 -0.48335 -0.47140 -0.44877 -0.42453 -0.42041 -0.41940 -0.41136 -0.40248 -0.39528 -0.38572 -0.37524 -0.36798 -0.36715 -0.35592 -0.35190 -0.33725 -0.32852 -0.32343 -0.31957 -0.31511 -0.30369 -0.27633 -0.27482 -0.26502 -0.23987 -0.23645 -0.23550</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="128">-0.11084 -0.07164 -0.03626 -0.03219 -0.01194 0.04730 0.05811 0.07306 0.08507 0.08810 0.08892 0.10544 0.11228 0.12098 0.12229 0.12496 0.13417 0.13977 0.14198 0.14647 0.15166 0.16600 0.17384 0.17818 0.17968 0.19008 0.20637 0.21269 0.22322 0.23599 0.23934 0.24355 0.26868 0.27046 0.27902 0.28271 0.28727 0.30009 0.31864 0.32294 0.32635 0.33295 0.33738 0.35908 0.36580 0.37014 0.38145 0.38815 0.38963 0.40968 0.42103 0.43503 0.45204 0.45920 0.47860 0.48399 0.49028 0.49574 0.50743 0.53721 0.54649 0.55025 0.56285 0.57786 0.57924 0.59520 0.60694 0.62247 0.65264 0.68388 0.70410 0.71337 0.72274 0.75538 0.78390 0.80861 0.81980 0.82416 0.83300 0.85137 0.86760 0.89805 0.90783 0.91404 0.92926 0.93724 0.94990 0.96598 0.98288 0.99048 1.01384 1.04861 1.06275 1.09233 1.11077 1.12636 1.13046 1.15241 1.17464 1.17722 1.18883 1.21580 1.29486 1.30372 1.33758 1.41425 1.42712 1.47934 1.62079 1.66080 1.72006 1.76672 22.30602 22.37593 22.43894 22.48576 22.57137 22.60866 22.64258 22.65007 22.66701 22.69393 31.41639 31.45303 41.45198 41.49835 41.53510 41.55834</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="30">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="30">O O 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="30">-0.280245 -0.215927 -0.343523 -0.182254 -0.144105 -0.402306 0.103821 -0.080291 -0.550649 0.242753 0.175356 -0.727871 -0.707286 -0.050147 0.189704 -0.584361 0.225834 0.251854 0.227626 0.226862 0.221002 0.265364 0.223462 0.222479 0.243668 0.369448 0.247918 0.218371 0.229351 0.384093</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">O O O O N N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.280245 -0.215927 0.040569 -0.182254 -0.144105 -0.032858 0.103821 0.145543 -0.071170 0.242753 0.175356 -0.014643 -0.017676 0.197771 0.189704 -0.136639</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.02784932e+00 6.85925775e-01 4.78878727e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.53083555e+02 -1.65679638e+00 1.25769897e+02 2.33511828e+00 -8.95426108e+00 1.25105652e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-13.5077 -7.0734 0.0007 0.0007 0.0007 6.4522 42.0736 47.7583 73.9393</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="84">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="84">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="84">41.5046 47.4231 73.9269 76.4617 95.7284 150.4563 161.4012 169.3995 194.8775 204.4799 238.8732 252.0774 267.5460 302.3355 313.4764 338.4177 348.7588 359.9808 400.8493 413.1675 432.8774 450.1863 467.1995 518.7606 569.3658 628.3053 634.6444 662.7810 679.8051 686.6352 721.7462 756.7509 835.0313 861.4244 905.3311 913.2241 927.2515 955.3993 959.4501 977.2031 1000.3592 1021.7715 1060.6151 1091.8260 1122.7486 1143.8750 1161.4867 1173.7646 1184.0808 1260.9727 1283.5282 1296.2285 1305.1794 1312.5815 1321.5571 1327.7038 1377.3792 1388.1337 1405.4826 1424.9231 1439.4756 1449.2996 1466.2614 1471.6869 1484.4310 1490.5813 1559.2846 1637.4316 1657.6573 1681.8412 2969.0036 2989.3936 2993.1050 3017.6954 3077.5913 3084.3136 3087.5589 3092.4301 3097.5136 3100.7154 3112.7979 3200.1432 3242.4821 3514.9353</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="84">3.6420 3.3618 4.2223 3.5933 5.2815 5.3297 3.4582 3.9958 4.4794 1.2749 1.0860 3.8913 4.6306 3.3736 5.8819 3.5744 8.4654 5.6826 2.6254 2.2780 3.4191 3.3268 1.2735 3.6336 3.5257 2.5891 2.9000 4.7599 8.7671 4.5140 3.7238 1.8085 2.3308 4.2976 2.6051 2.2454 1.2284 1.4197 1.3399 3.0977 1.9148 1.1908 2.2842 4.0101 2.2338 3.1513 3.4129 2.0747 3.8325 1.4692 1.3094 1.9757 1.6910 1.6331 1.3450 3.8114 1.6456 1.1882 1.1918 1.1568 1.7064 1.1112 1.0561 1.0538 1.0478 1.0534 6.8391 7.2682 4.6254 7.4978 1.0840 1.0359 1.0364 1.0607 1.0997 1.0988 1.0755 1.0819 1.0999 1.0998 1.0958 1.1149 1.0641 1.0768</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="84">0.0037 0.0045 0.0136 0.0124 0.0285 0.0711 0.0531 0.0676 0.1002 0.0314 0.0365 0.1457 0.1953 0.1817 0.3405 0.2412 0.6067 0.4339 0.2485 0.2291 0.3775 0.3973 0.1638 0.5761 0.6734 0.6022 0.6882 1.2319 2.3871 1.2539 1.1429 0.6102 0.9575 1.8789 1.2580 1.1033 0.6223 0.7635 0.7267 1.7428 1.1290 0.7325 1.5139 2.8165 1.6590 2.4294 2.7127 1.6841 3.1659 1.3764 1.2710 1.9558 1.6972 1.6577 1.3840 3.9586 1.8394 1.3490 1.3871 1.3839 2.0832 1.3751 1.3378 1.3448 1.3603 1.3790 9.7971 11.4816 7.4884 12.4955 5.6299 5.4543 5.4705 5.6909 6.1369 6.1586 6.0408 6.0957 6.2176 6.2301 6.2559 6.7268 6.5913 7.8384</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="84">0.0523 0.0074 0.1981 0.4071 0.5421 5.9737 1.8795 0.9341 0.0751 0.2069 0.0292 0.1846 0.9928 3.9030 5.5400 3.9300 30.4928 11.6456 1.1369 4.1168 4.0129 19.1327 97.3786 21.2268 7.4576 14.5542 13.9639 20.3900 8.7979 27.8247 19.1248 101.1473 10.4906 7.3563 6.7453 4.6531 2.7116 1.0027 76.8333 11.2195 3.1149 27.7519 23.2240 108.4600 4.0934 30.6702 29.4490 7.6707 66.1774 40.8791 12.6763 132.6504 32.8014 51.6081 10.0241 81.4591 8.0881 27.2875 30.9786 11.4427 273.2282 16.9905 7.2429 16.5665 6.8024 12.7775 212.3305 208.7709 11.4914 402.8687 15.3782 14.4841 24.9349 15.1325 3.9124 47.8031 1.1982 8.7934 15.8385 22.8971 8.3950 20.7680 38.1399 69.9581</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="30">8 8 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 dictRef="cc:thermochemistry">
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               <property>
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                  <atom elementType="H"
                        id="a28"
                        x3="2.548579"
                        y3="3.001986"
                        z3="2.323112"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.140092"
                        y3="2.529722"
                        z3="0.613277"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.270465"
                        y3="-0.874519"
                        z3="2.204612"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a30" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.11799999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H14N2O4/c1-4-5-10(6(2)3)7(13)11-9(15)12(16)8(10)14/h4,6,11,16H,1,5H2,2-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,12,13,14,9,8,11,10,15,7,6,5,2,1,4,3/E:(2,3)/CRV:1.3,4.3,7.3,8.3,9.3,13.1,14.1,15.1/rA:30O1O1OO1NNCCCC3C3CCC3C3C3HHHHHHHHHHHHHH/rB:;;;s3;;;s7;s7;s1s5s7;s2s6s7;s8;s8;s9;s4s5s6;s14;s8;s9;s9;s12;s12;s12;s13;s13;s13;s6;s14;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
