<?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-KIMIK2075</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000128597</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Jul-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,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="3.1607"
                        y3="-1.9221"
                        z3="-0.2642"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.6337"
                        y3="-0.8647"
                        z3="1.4900"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.9279"
                        y3="-0.1770"
                        z3="-1.4912"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.2117"
                        y3="-1.6470"
                        z3="-0.6011"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.6734"
                        y3="0.8998"
                        z3="-0.5469"/>
                  <atom elementType="N" id="a6" x3="3.6072" y3="1.5873" z3="0.5454"/>
                  <atom elementType="C" id="a7" x3="0.6864" y3="0.6211" z3="0.0609"/>
                  <atom elementType="C" id="a8" x3="1.6528" y3="0.1618" z3="1.1619"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.7673"
                        y3="0.4679"
                        z3="0.5108"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.1412"
                        y3="0.2219"
                        z3="0.7854"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.0617"
                        y3="0.7494"
                        z3="-0.1346"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.9835"
                        y3="1.2214"
                        z3="-1.2510"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.4582"
                        y3="-0.6082"
                        z3="-0.4460"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.3030"
                        y3="-0.7115"
                        z3="0.1806"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.8479"
                        y3="0.0314"
                        z3="-0.8495"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.8820"
                        y3="1.6699"
                        z3="-0.1919"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.4879"
                        y3="0.7700"
                        z3="2.0610"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.4020"
                        y3="-0.8699"
                        z3="1.4409"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.9304"
                        y3="1.0646"
                        z3="1.4167"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.9185"
                        y3="-0.5857"
                        z3="0.7698"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.7347"
                        y3="-0.1840"
                        z3="1.6131"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.4858"
                        y3="1.8732"
                        z3="-0.7855"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.2617"
                        y3="1.3599"
                        z3="0.7551"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.0326"
                        y3="1.0858"
                        z3="-0.9654"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.8280"
                        y3="2.2832"
                        z3="-1.4711"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.8236"
                        y3="0.6546"
                        z3="-2.1756"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.1372"
                        y3="1.9825"
                        z3="-0.2677"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.6028"
                        y3="1.5796"
                        z3="0.3268"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.3659"
                        y3="-2.4566"
                        z3="-1.0607"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.7883"
                        y3="-1.8057"
                        z3="1.7199"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a29" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
               </bondArray>
               <formula concise="C 8 H 16 N 2 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">188.0965999999999</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/C8H16N2O4/c1-5(7(11)12)10-4-2-3-6(9)8(13)14/h5-6,10-11,13H,2-4,9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,7,8,9,11,10,14,13,6,5,2,4,1,3/CRV:7.3,8.3,12.1,14.1/rA:30OOO1O1NNCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s6s8;s5;s11;s1s3s10;s2s4s11;s7;s7;s8;s8;s9;s9;s10;s5;s11;s12;s12;s12;s6;s6;s1;s2;/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-25736.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=000128597.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) 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">000128597</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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">0 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="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="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">13 29 14 30 13 14 9 11 22 10 27 28 8 9 15 16 10 17 18 19 20 13 21 12 14 23 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.3594 0.9809 1.3592 0.9809 1.2243 1.2225 1.4582 1.456 1.0196 1.4626 1.0189 1.0193 1.5353 1.5294 1.0967 1.0964 1.5365 1.0979 1.0978 1.097 1.0955 1.5185 1.0964 1.5228 1.5139 1.0974 1.0957 1.0955 1.0962</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="50">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">13 14 9 9 11 10 10 27 8 8 8 9 9 15 7 7 7 10 10 17 5 5 5 7 7 19 6 6 6 8 8 13 5 5 5 12 12 14 11 11 11 24 24 25 1 1 3 2 2 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">1 2 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="50">29 30 11 22 22 27 28 28 9 15 16 15 16 16 10 17 18 17 18 18 7 19 20 19 20 20 8 13 21 13 21 21 12 14 23 14 23 23 24 25 26 25 26 26 3 10 10 4 11 11</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="50">111.8571 111.8549 110.8852 109.7657 109.8957 110.2472 109.8365 106.3989 110.9392 109.9847 109.8295 109.2879 109.4636 107.2588 114.9825 109.0866 108.639 108.9347 108.6842 106.1506 110.3396 110.2133 111.753 109.2545 107.2825 107.9028 112.6675 108.1047 107.279 112.3062 108.9605 107.2659 109.7288 108.0965 110.2358 110.8101 108.1569 109.816 110.4959 111.2113 111.7028 107.9529 107.1886 108.1188 122.5844 111.9766 125.4389 123.2244 110.3733 126.3996</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="70">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">29 29 30 30 11 11 11 22 22 22 9 9 9 22 22 22 27 27 27 28 28 28 9 9 9 15 15 15 16 16 16 8 8 8 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 6 6 8 8 21 21 5 5 5 14 14 14 23 23 23 5 5 12 12 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 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 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">13 13 14 14 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="70">3 10 4 11 7 19 20 7 19 20 12 14 23 12 14 23 8 13 21 8 13 21 10 17 18 10 17 18 10 17 18 5 19 20 5 19 20 5 19 20 6 13 21 6 13 21 6 13 21 1 3 1 3 1 3 24 25 26 24 25 26 24 25 26 2 4 2 4 2 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="70">-0.1392 179.9844 -0.1263 -179.5585 179.5716 -59.6804 60.2937 -58.8168 61.9312 -178.0947 179.388 -59.6641 60.3735 57.8527 178.8006 -61.1618 -64.7354 59.9659 175.3525 178.3307 -56.9681 58.4186 177.5925 -59.7216 55.5777 56.5625 179.2483 -65.4523 -61.2602 61.4256 176.725 -179.653 59.0273 -57.6967 -58.213 -179.5327 63.7434 58.9845 -62.3351 -179.0591 64.5694 -57.798 -176.4941 -58.1979 179.4347 60.7386 -173.4402 64.1924 -54.5037 174.749 -5.1231 -60.3346 119.7933 59.3537 -120.5184 178.3154 -61.8134 59.0842 59.0197 178.8909 -60.2115 -61.3984 58.4728 179.3704 117.2716 -62.1383 -122.4555 58.1346 -3.0292 177.5609</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">159</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= 6786 NPrTT= 34272 LenC2= 6060 LenP2D= 20024.</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= 172 RedAO= T EigKep= 2.90D-03 NBF= 172</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172</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 25 out of a maximum of 159</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">0.00149 0.00181 0.00240 0.00307 0.00312 0.00380 0.00501 0.00761 0.00898 0.01432 0.02214 0.02281 0.03018 0.03381 0.03573 0.03639 0.04382 0.04476 0.04549 0.04727 0.04844 0.04898 0.05360 0.05539 0.05607 0.05662 0.05808 0.06395 0.06559 0.08129 0.08555 0.09099 0.11944 0.12297 0.12608 0.12861 0.14522 0.15733 0.15932 0.16015 0.16047 0.16068 0.16373 0.17699 0.18117 0.18906 0.19142 0.21482 0.21911 0.22203 0.23506 0.24210 0.24669 0.25687 0.27555 0.28930 0.29029 0.29639 0.29988 0.30794 0.31616 0.33853 0.33929 0.33971 0.34027 0.34070 0.34096 0.34118 0.34156 0.34218 0.34254 0.34849 0.35447 0.37602 0.39877 0.44094 0.44483 0.45145 0.48099 0.51214 0.51401 0.52826 0.92684 0.95266</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.88507527D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00135587 0.00000109 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000082 0.00000010 0.00000010</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="149">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="149">2.64963 1.88241 2.66447 1.88070 2.36359 2.35568 2.79031 2.76596 1.94072 2.77424 1.93951 1.93725 2.91694 2.91164 2.09120 2.09815 2.94605 2.09000 2.09156 2.11820 2.08986 2.91480 2.08907 2.92826 2.90419 2.11773 2.08092 2.08961 2.08592 1.91351 1.90026 2.04632 1.96700 1.94970 1.96897 1.98026 1.92934 1.94801 1.93890 1.90843 1.89035 1.90423 1.87207 1.99257 1.91387 1.91720 1.85687 1.89507 1.88463 1.92999 1.96234 1.88642 1.90680 1.90477 1.87183 1.95023 1.96855 1.89630 1.91000 1.86700 1.86704 1.92387 1.93867 1.97409 1.91282 1.88051 1.83065 1.93320 1.91526 1.92135 1.89265 1.90748 1.89323 2.13222 1.94575 2.20510 2.12275 1.91527 2.24504 -0.02474 3.10123 -0.01232 -3.13864 -3.13096 -0.99441 1.06825 -0.83079 1.30576 -2.91476 2.94271 -1.21684 0.83627 0.63470 2.75833 -1.47174 -1.29781 0.86265 2.92955 2.77415 -1.34858 0.71832 -3.13889 -1.05748 1.01106 1.03254 3.11395 -1.10069 -1.03035 1.05105 3.11960 3.11809 0.94939 -1.09223 -1.02530 3.08918 1.04756 1.00711 -1.16159 3.07997 1.05629 -1.13679 3.12962 -1.05702 3.03308 1.01630 -3.08158 1.00851 -1.00826 2.86467 -0.29333 -1.23600 1.88918 0.78075 -2.37726 3.11605 -1.07800 1.00446 0.97714 3.06628 -1.13445 -1.00548 1.08365 -3.11707 3.02112 -0.10382 -1.13199 2.02626 0.88265 -2.24229</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="149">0.00000 0.00001 0.00002 0.00001 0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00004 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="149">0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00007 0.00002 -0.00003 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00004 0.00002 0.00000 -0.00004 0.00006 -0.00004 0.00002 0.00000 0.00001 0.00000 0.00002 -0.00016 0.00004 -0.00001 0.00004 0.00002 0.00003 -0.00002 -0.00002 0.00010 0.00000 -0.00005 -0.00001 0.00009 0.00001 -0.00007 -0.00002 -0.00002 0.00000 0.00004 0.00000 -0.00001 0.00002 -0.00001 -0.00004 -0.00001 0.00005 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00009 -0.00002 -0.00005 0.00011 0.00008 0.00007 0.00003 -0.00005 -0.00007 -0.00002 0.00004 0.00000 -0.00002 0.00002 0.00004 -0.00004 0.00001 -0.00006 0.00004 -0.00021 -0.00041 0.00017 0.00022 0.00017 0.00003 0.00008 0.00003 -0.00017 -0.00031 -0.00029 -0.00006 -0.00019 -0.00017 0.00102 0.00105 0.00105 0.00093 0.00096 0.00096 0.00021 0.00025 0.00022 0.00024 0.00028 0.00025 0.00020 0.00024 0.00021 0.00060 0.00056 0.00060 0.00055 0.00052 0.00056 0.00052 0.00048 0.00053 0.00025 0.00020 0.00024 0.00020 0.00015 0.00018 0.00022 0.00017 0.00020 -0.00028 -0.00018 -0.00027 -0.00016 -0.00030 -0.00020 -0.00058 -0.00060 -0.00056 -0.00042 -0.00044 -0.00040 -0.00054 -0.00056 -0.00052 -0.00246 -0.00269 -0.00257 -0.00280 -0.00243 -0.00266</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="149">0.00001 0.00001 0.00007 0.00001 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00002 0.00003 0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00007 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00004 0.00009 -0.00001 -0.00001 -0.00006 -0.00006 -0.00007 -0.00001 0.00000 0.00006 -0.00001 -0.00006 0.00001 0.00002 0.00005 -0.00005 0.00003 -0.00005 0.00001 -0.00008 0.00006 -0.00004 0.00002 0.00003 0.00001 -0.00003 0.00007 -0.00003 0.00000 -0.00003 0.00002 -0.00009 0.00004 0.00003 0.00001 0.00005 -0.00003 -0.00001 -0.00001 -0.00008 0.00001 0.00006 0.00002 -0.00003 0.00002 0.00001 -0.00007 0.00011 -0.00004 0.00003 0.00001 0.00008 0.00005 0.00000 0.00001 0.00003 0.00006 0.00007 0.00009 0.00032 0.00029 0.00030 0.00026 0.00023 0.00024 0.00071 0.00074 0.00079 0.00092 0.00095 0.00099 -0.00002 0.00006 0.00007 -0.00001 0.00008 0.00009 -0.00006 0.00002 0.00004 0.00030 0.00027 0.00022 0.00029 0.00026 0.00021 0.00027 0.00023 0.00018 0.00039 0.00033 0.00032 0.00030 0.00024 0.00023 0.00030 0.00024 0.00023 -0.00020 -0.00023 -0.00019 -0.00022 -0.00022 -0.00024 0.00011 0.00012 0.00010 0.00012 0.00013 0.00011 0.00013 0.00014 0.00011 0.00008 0.00004 -0.00001 -0.00004 0.00004 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="149">0.00002 0.00001 0.00004 0.00002 0.00003 0.00000 0.00002 0.00007 0.00002 -0.00003 0.00000 0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00003 0.00003 0.00000 0.00003 0.00003 -0.00005 0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00007 0.00003 -0.00003 -0.00002 -0.00004 -0.00004 -0.00003 -0.00002 0.00016 -0.00001 -0.00010 0.00000 0.00011 0.00006 -0.00012 0.00001 -0.00007 0.00001 -0.00005 0.00006 -0.00005 0.00004 0.00002 -0.00003 -0.00004 0.00011 -0.00003 0.00000 -0.00005 0.00000 -0.00010 -0.00005 0.00001 -0.00005 0.00016 0.00004 0.00006 0.00002 -0.00013 -0.00005 0.00004 0.00006 -0.00002 0.00000 0.00003 -0.00004 0.00007 -0.00003 -0.00002 0.00005 -0.00013 -0.00036 0.00017 0.00023 0.00020 0.00009 0.00015 0.00012 0.00016 -0.00001 0.00001 0.00021 0.00004 0.00006 0.00173 0.00179 0.00184 0.00185 0.00190 0.00196 0.00019 0.00031 0.00029 0.00024 0.00036 0.00034 0.00015 0.00027 0.00025 0.00090 0.00082 0.00082 0.00085 0.00077 0.00077 0.00078 0.00071 0.00071 0.00064 0.00053 0.00056 0.00050 0.00039 0.00041 0.00052 0.00040 0.00043 -0.00048 -0.00040 -0.00046 -0.00038 -0.00052 -0.00044 -0.00046 -0.00048 -0.00047 -0.00030 -0.00031 -0.00030 -0.00041 -0.00042 -0.00041 -0.00239 -0.00264 -0.00259 -0.00284 -0.00240 -0.00265</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="149">2.64965 1.88242 2.66451 1.88072 2.36362 2.35569 2.79033 2.76603 1.94074 2.77421 1.93951 1.93728 2.91694 2.91166 2.09121 2.09815 2.94604 2.09001 2.09155 2.11819 2.08989 2.91482 2.08907 2.92829 2.90422 2.11768 2.08092 2.08961 2.08591 1.91349 1.90025 2.04625 1.96703 1.94967 1.96894 1.98021 1.92929 1.94798 1.93888 1.90859 1.89034 1.90412 1.87207 1.99268 1.91393 1.91709 1.85688 1.89501 1.88464 1.92994 1.96240 1.88637 1.90684 1.90479 1.87181 1.95018 1.96866 1.89628 1.91000 1.86694 1.86704 1.92376 1.93862 1.97410 1.91277 1.88068 1.83069 1.93326 1.91528 1.92122 1.89260 1.90752 1.89329 2.13220 1.94575 2.20512 2.12272 1.91534 2.24501 -0.02477 3.10129 -0.01245 -3.13900 -3.13079 -0.99418 1.06845 -0.83070 1.30591 -2.91464 2.94287 -1.21685 0.83628 0.63491 2.75837 -1.47168 -1.29607 0.86444 2.93139 2.77600 -1.34668 0.72027 -3.13870 -1.05717 1.01136 1.03278 3.11431 -1.10035 -1.03021 1.05132 3.11984 3.11898 0.95021 -1.09141 -1.02445 3.08996 1.04834 1.00789 -1.16088 3.08068 1.05694 -1.13626 3.13018 -1.05652 3.03346 1.01672 -3.08106 1.00892 -1.00783 2.86419 -0.29374 -1.23646 1.88880 0.78023 -2.37770 3.11558 -1.07848 1.00399 0.97685 3.06597 -1.13474 -1.00589 1.08323 -3.11748 3.01873 -0.10646 -1.13458 2.02341 0.88025 -2.24494</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">0.000042 0.000007 0.006927 0.001356</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">-5.126447e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">13 29 14 30 13 14 9 11 22 10 27 28 8 9 15 16 10 17 18 19 20 13 21 12 14 23 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.4021 0.9961 1.41 0.9952 1.2508 1.2466 1.4766 1.4637 1.027 1.4681 1.0263 1.0251 1.5436 1.5408 1.1066 1.1103 1.559 1.106 1.1068 1.1209 1.1059 1.5424 1.1055 1.5496 1.5368 1.1207 1.1012 1.1058 1.1038</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="50">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">13 14 9 9 11 10 10 27 8 8 8 9 9 15 7 7 7 10 10 17 5 5 5 7 7 19 6 6 6 8 8 13 5 5 5 12 12 14 11 11 11 24 24 25 1 1 3 2 2 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">1 2 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="50">29 30 11 22 22 27 28 28 9 15 16 15 16 16 10 17 18 17 18 18 7 19 20 19 20 20 8 13 21 13 21 21 12 14 23 14 23 23 24 25 26 25 26 26 3 10 10 4 11 11</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="50">109.6361 108.877 117.2453 112.7008 111.7094 112.8135 113.4603 110.5428 111.6126 111.0907 109.3449 108.309 109.1042 107.2619 114.1661 109.6565 109.8477 106.3908 108.5797 107.9815 110.5804 112.4339 108.0837 109.2515 109.1352 107.2482 111.7397 112.7896 108.6502 109.4348 106.971 106.9733 110.2295 111.0777 113.1071 109.5964 107.7455 104.8882 110.7642 109.736 110.085 108.4409 109.2903 108.4739 122.1671 111.4833 126.3427 121.6249 109.7369 128.6314</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="69">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">29 29 30 30 11 11 11 22 22 22 9 9 9 22 22 22 27 27 27 28 28 28 9 9 9 15 15 15 16 16 16 8 8 8 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 6 6 8 8 21 21 5 5 5 14 14 14 23 23 23 5 5 12 12 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 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 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">13 13 14 14 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="69">3 10 4 11 7 19 20 7 19 20 12 14 23 12 14 23 8 13 21 8 13 21 10 17 18 10 17 18 10 17 18 5 19 20 5 19 20 5 19 20 6 13 21 6 13 21 6 13 21 1 3 1 3 1 3 24 25 26 24 25 26 24 25 26 2 4 2 4 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="69">-1.4177 177.6875 -0.7061 -179.8305 -179.3909 -56.9758 61.2061 -47.6008 74.8144 -167.0037 168.605 -69.7198 47.9146 36.3656 158.0408 -84.3248 -74.3589 49.4262 167.8507 158.9469 -77.268 41.1566 -179.8449 -60.5892 57.9297 59.1604 178.4162 -63.0649 -59.035 60.2208 178.7397 178.6533 54.3959 -62.5803 -58.7454 176.9972 60.021 57.703 -66.5544 176.4694 60.5212 -65.1335 179.3139 -60.5627 173.7825 58.23 -176.5616 57.7836 -57.769 164.1335 -16.8068 -70.8177 108.242 44.7334 -136.2069 178.5363 -61.7651 57.5511 55.9863 175.6849 -64.9989 -57.6098 62.0888 -178.5951 173.0973 -5.9483 -64.8584 116.0959 50.5722</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="3.1607"
                                 y3="-1.9221"
                                 z3="-0.2642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.6337"
                                 y3="-0.8647"
                                 z3="1.4900">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.9279"
                                 y3="-0.1770"
                                 z3="-1.4912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.2117"
                                 y3="-1.6470"
                                 z3="-0.6011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.6734"
                                 y3="0.8998"
                                 z3="-0.5469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="3.6072" y3="1.5873" z3="0.5454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="0.6864" y3="0.6211" z3="0.0609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="1.6528" y3="0.1618" z3="1.1619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.7673"
                                 y3="0.4679"
                                 z3="0.5108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.1412"
                                 y3="0.2219"
                                 z3="0.7854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.0617"
                                 y3="0.7494"
                                 z3="-0.1346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.9835"
                                 y3="1.2214"
                                 z3="-1.2510">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.4582"
                                 y3="-0.6082"
                                 z3="-0.4460">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.3030"
                                 y3="-0.7115"
                                 z3="0.1806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.8479"
                                 y3="0.0314"
                                 z3="-0.8495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.8820"
                                 y3="1.6699"
                                 z3="-0.1919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.4879"
                                 y3="0.7700"
                                 z3="2.0610">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.4020"
                                 y3="-0.8699"
                                 z3="1.4409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.9304"
                                 y3="1.0646"
                                 z3="1.4167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.9185"
                                 y3="-0.5857"
                                 z3="0.7698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.7347"
                                 y3="-0.1840"
                                 z3="1.6131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.4858"
                                 y3="1.8732"
                                 z3="-0.7855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.2617"
                                 y3="1.3599"
                                 z3="0.7551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.0326"
                                 y3="1.0858"
                                 z3="-0.9654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.8280"
                                 y3="2.2832"
                                 z3="-1.4711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.8236"
                                 y3="0.6546"
                                 z3="-2.1756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.1372"
                                 y3="1.9825"
                                 z3="-0.2677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.6028"
                                 y3="1.5796"
                                 z3="0.3268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.3659"
                                 y3="-2.4566"
                                 z3="-1.0607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.7883"
                                 y3="-1.8057"
                                 z3="1.7199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a29" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 16 N 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">188.0965999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H16N2O4/c1-5(7(11)12)10-4-2-3-6(9)8(13)14/h5-6,10-11,13H,2-4,9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,7,8,9,11,10,14,13,6,5,2,4,1,3/CRV:7.3,8.3,12.1,14.1/rA:30OOO1O1NNCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s6s8;s5;s11;s1s3s10;s2s4s11;s7;s7;s8;s8;s9;s9;s10;s5;s11;s12;s12;s12;s6;s6;s1;s2;/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"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
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                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-81.1161 -78.9401 -89.3431</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-9.2491 -3.5014 -6.3230</array>
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                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-9.9948 -25.1915 4.5327 0.3437 -24.0999 24.0406 -10.8019 -18.9007 -11.5386 24.1766</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4454.0362 -617.4065 -499.1141 -9.5071 13.7630 -49.1230 -12.8703 -8.8515 -1.7022 -818.3171 -927.6976 -170.0728 -76.7739 -127.3533 -5.0276</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>
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                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 z3="-1.696954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="N"
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                                 y3="0.762928"
                                 z3="-0.370066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 y3="1.739883"
                                 z3="0.235246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                           </atom>
                           <atom elementType="C"
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                              <property dictRef="g:atomicType">
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                                 id="a20"
                                 x3="-0.829236"
                                 y3="-0.670606"
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                                 id="a21"
                                 x3="3.955405"
                                 y3="0.093167"
                                 z3="1.487988">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 y3="0.899911"
                                 z3="-2.040244">
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                           </atom>
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                                 id="a27"
                                 x3="3.160257"
                                 y3="1.989433"
                                 z3="-0.663262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.590336"
                                 y3="1.9593"
                                 z3="0.229313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.761513"
                                 y3="-2.612112"
                                 z3="-0.727549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.088659"
                                 y3="-1.803692"
                                 z3="0.800581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a29" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 16 N 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">188.0965999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H16N2O4/c1-5(7(11)12)10-4-2-3-6(9)8(13)14/h5-6,10-11,13H,2-4,9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,7,8,9,11,10,14,13,6,5,2,4,1,3/CRV:7.3,8.3,12.1,14.1/rA:30OOO1O1NNCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s6s8;s5;s11;s1s3s10;s2s4s11;s7;s7;s8;s8;s9;s9;s10;s5;s11;s12;s12;s12;s6;s6;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 8.548319 0.000000 2.323291 8.862168 0.000000 6.491395 2.320610 6.909129 0.000000 5.973181 3.697813 5.654481 2.870867 0.000000 3.717505 8.813550 2.893424 7.381646 5.384228 0.000000 3.823924 5.787958 3.574152 4.342358 2.480667 3.071008 0.000000 3.038430 6.748515 3.457889 5.257292 3.852907 2.506204 1.543576 0.000000 4.939068 4.336215 5.020289 3.204755 1.476570 4.484778 1.540775 2.551197 0.000000 2.434992 8.207997 2.496017 6.576476 5.084620 1.468067 2.604482 1.558980 3.963407 0.000000 7.207029 2.411100 7.074752 2.511546 1.463684 6.758587 3.841175 5.058201 2.510271 6.414469 0.000000 8.363995 2.942907 7.898632 3.516534 2.472257 7.678866 4.930751 6.307235 3.838974 7.528397 1.549569 0.000000 1.402126 8.470804 1.250758 6.546166 5.427063 2.507706 3.112641 2.531752 4.504216 1.542445 6.794979 7.823474 0.000000 7.236118 1.409974 7.461395 1.246575 2.474300 7.541621 4.481874 5.519629 3.118249 6.921843 1.536831 2.521992 7.108894 0.000000 3.451747 5.926912 2.994389 4.178536 2.702486 3.444719 1.106615 2.199218 2.160981 2.870519 4.093251 5.046353 2.787006 4.537597 0.000000 4.508838 6.297196 3.748305 5.101039 2.708079 2.735883 1.110293 2.179633 2.174057 2.843877 4.095865 4.943078 3.511864 5.041681 1.785088 0.000000 3.963682 6.898648 4.399411 5.722666 4.152095 2.719294 2.180443 1.105981 2.799515 2.150979 5.210098 6.487410 3.463368 5.798310 3.107164 2.512437 0.000000 2.690380 6.553284 3.799243 4.910298 4.155575 3.441698 2.183518 1.106807 2.781484 2.180597 5.209275 6.576588 2.732993 5.359955 2.558743 3.097267 1.789973 0.000000 5.525683 4.539787 5.720222 3.885394 2.167926 4.624857 2.183869 2.748806 1.120903 4.220770 2.815102 4.165915 5.078362 3.565152 3.089104 2.550873 2.532757 3.056661 0.000000 4.725282 4.003485 5.233966 2.541438 2.101676 5.078773 2.171203 2.807141 1.105907 4.260225 2.771362 4.226444 4.609315 2.786795 2.482953 3.085168 3.183098 2.582132 1.792923 0.000000 2.553096 8.864013 3.234817 7.255161 5.963168 2.101266 3.520974 2.158385 4.708571 1.105488 7.212087 8.419591 2.144015 7.634931 3.859564 3.825541 2.423833 2.455108 4.810413 4.878901 0.000000 6.304783 4.463646 5.625938 3.836951 1.026984 5.159522 2.639159 4.098352 2.098899 5.143048 2.075841 2.540006 5.545251 3.353623 2.898850 2.429621 4.338905 4.632929 2.598045 2.975779 6.093166 0.000000 7.657321 2.530367 7.661212 3.195187 2.164648 6.956570 4.200995 5.214601 2.761443 6.651505 1.120654 2.171539 7.251549 2.121964 4.698866 4.402139 5.132042 5.383110 2.601526 3.068281 7.347160 2.644254 0.000000 9.283946 2.596614 8.942650 3.854307 3.428847 8.698284 5.903408 7.209141 4.680951 8.502232 2.196275 1.101174 8.820934 2.741813 6.048366 5.968993 7.328655 7.400192 4.890318 4.935997 9.349259 3.598154 2.495461 0.000000 8.634551 3.910106 7.961119 4.471365 2.741801 7.459345 4.996464 6.385422 4.069077 7.517899 2.186579 1.105771 7.935075 3.482904 5.227524 4.766061 6.465389 6.826129 4.249533 4.698618 8.430506 2.401363 2.512091 1.790436 0.000000 8.228137 3.404869 7.624889 3.496456 2.713134 7.781570 5.046787 6.507592 4.162046 7.609281 2.189604 1.103821 7.692866 2.806371 4.922029 5.085287 6.858036 6.753221 4.731606 4.478696 8.562817 2.747995 3.095167 1.798359 1.792954 0.000000 4.046550 8.581541 2.668446 7.158435 4.993299 1.026343 2.895431 2.867702 4.350934 2.092134 6.414702 7.170425 2.689953 7.280143 3.100386 2.332770 3.237429 3.848573 4.638024 5.048262 2.975897 4.634602 6.724369 8.229221 6.903753 7.183089 0.000000 4.052772 9.834541 3.181864 8.368235 6.402898 1.025148 4.082675 3.397561 5.503360 2.098680 7.781644 8.678146 2.904489 8.559395 4.378746 3.738600 3.546751 4.226097 5.613754 6.062943 2.338772 6.148640 7.969324 9.704611 8.426126 8.760904 1.686038 0.000000 0.996126 8.878262 2.405911 6.704108 6.405685 4.460561 4.442830 3.897430 5.524750 3.305951 7.624730 8.699544 1.974064 7.552645 3.851860 5.124603 4.885404 3.525514 6.234666 5.248299 3.502104 6.746173 8.184555 9.617502 9.027200 8.444425 4.641106 4.743453 0.000000 8.749780 0.995224 9.240820 2.388652 4.431381 9.390295 6.345950 7.210594 4.937453 8.660207 3.281844 3.831192 8.820676 1.971421 6.396547 6.969374 7.422104 6.874823 5.203998 4.409061 9.266375 5.272787 3.456703 3.459971 4.848035 4.126470 9.196481 10.400452 9.017442 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3167436 0.2274415 0.2135408</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= 167 168 168 168 169 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="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= 6786 NPrTT= 34272 LenC2= 5986 LenP2D= 19682.</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= 172 RedAO= T EigKep= 2.88D-03 NBF= 172</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172</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= 168 168 168 168 168 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">-723.537945535257</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.669898878316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.131953343060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.773398445159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.103499566843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.980500522462</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.792897922697</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.868021336977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.887520814514</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.935224559963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.067203222986</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.943543486592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008318926629</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.943893719255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000350232663</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.943904283459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010564204</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.943910166454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005882994</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.943958742440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000048575987</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.943958781133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000038693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.943958834301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000053168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.943958851247</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.943958862387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.943958862589</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.943958862592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.943958862623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</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">-723.943958863</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">7.215735347630e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.548263598636e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.176116732641e+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=113383079.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      109426 IEndB=      109426 NGot=   402653184 MDV=   291858878</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   291858878 LenY=   291828853</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=  14878 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">-2.89345033e-01 1.19898904e-02 7.49632114e-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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009102900 -0.023462730 0.014812743</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007520924 0.007202068 0.030486531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016953757 0.014461857 -0.037291174</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001553708 -0.030718392 -0.025378517</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005472890 -0.009393905 -0.005958301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002070056 0.009378805 0.008003119</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004705751 -0.002192912 0.003600975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003556291 -0.002233024 0.002066984</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019254135 0.003880069 -0.004496827</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003777799 0.008500214 0.000393227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005492194 0.009789400 -0.010853507</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009397861 -0.003034812 -0.005708267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012026945 -0.004974752 0.021289747</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000524420 0.024141272 -0.001402486</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001550536 -0.003174962 -0.005953840</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001072457 0.008321707 -0.002511417</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003247445 0.004501989 0.004236316</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000123479 -0.006452839 0.000410760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000036645 0.003444834 0.015225764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005223425 -0.005925661 -0.000573003</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001015469 -0.004657144 0.006077683</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001768720 0.007926359 -0.006506514</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005994272 0.000159870 0.012840987</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006606393 0.001395243 0.001720699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001617669 0.006329322 0.000064682</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003665210 -0.003508238 -0.002395104</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006062950 0.006206521 -0.005537000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009535447 0.003070589 0.001860324</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002673970 -0.006369628 -0.010290702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002394225 -0.012611117 0.001766115</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.037291174</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010197205</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-723.961031190973</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.961059492174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028301201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.961059422990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000069185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.961059639983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000216994</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.961059754456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000114473</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.961059760571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.961059760636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.961059760657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.961059760658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-723.961059761</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.206214138912e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.504846253984e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.155257023638e+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=113383079.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      109426 IEndB=      109426 NGot=   402653184 MDV=   291858878</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   291858878 LenY=   291828853</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=  14878 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="172">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="172">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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.206214138912D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3905.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Jul  2 12:58:25 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">O O O O N N C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.394922 -0.394397 -0.222794 -0.194048 -0.266114 -0.520182 -0.423295 -0.359929 -0.382141 -0.252310 -0.122687 -0.742273 0.112715 0.137926 0.241613 0.188300 0.226887 0.213136 0.194018 0.224938 0.267917 0.247046 0.230886 0.219850 0.214764 0.259771 0.265476 0.274601 0.379647 0.375600</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">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">5   N  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">6   N  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">7   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">8   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">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <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">10  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">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <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>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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="172">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="172">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  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="172">1.13238 0.85937 0.95436 0.88690 1.26128 1.00062 1.18131 0.51209 0.21808 0.40771 1.13237 0.85937 0.95316 0.89240 1.08611 1.11815 1.23848 0.32232 0.33531 0.49107 1.13254 0.85915 0.97790 0.84638 1.01944 1.29110 1.06361 0.37652 0.45432 0.21275 1.13255 0.85914 0.97917 0.84956 1.20136 1.13322 1.03911 0.38375 0.26761 0.37179 1.15929 0.83107 0.82599 0.77212 0.89441 1.08717 1.08122 0.07785 0.27409 0.31583 1.15931 0.83115 0.83318 0.77358 0.99711 0.99108 1.09033 0.22912 0.30261 0.35723 1.17427 0.81421 0.72196 0.63385 0.85535 0.91975 0.89197 0.06771 0.18404 0.16343 1.17431 0.81419 0.72560 0.62519 0.83009 0.93626 0.88850 0.01435 0.17152 0.15960 1.17433 0.81424 0.72973 0.63807 0.83651 0.94357 0.85020 0.03742 0.21575 0.11980 1.17436 0.81409 0.73054 0.61164 0.91349 0.79307 0.88735 0.14530 0.04749 0.11083 1.17434 0.81413 0.73346 0.56445 0.82062 0.86026 0.92152 -0.01187 0.11720 0.10813 1.17423 0.81430 0.72442 0.71100 0.91458 0.90632 0.89023 0.21851 0.19429 0.17891 1.17476 0.81383 0.81401 0.26831 0.69889 0.81449 0.88767 0.18787 0.10310 0.09521 1.17474 0.81390 0.81523 0.23724 0.76860 0.92768 0.70838 0.08804 0.10030 0.18025 0.51206 0.24463 0.51346 0.30142 0.51177 0.26807 0.51111 0.27240 0.51282 0.31181 0.51396 0.24978 0.51275 0.22869 0.50474 0.23688 0.50844 0.27043 0.50809 0.24231 0.51000 0.27472 0.50759 0.25349 0.49857 0.21830 0.50245 0.22069 0.47261 0.14936 0.47350 0.15012</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 H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.414093 -0.428746 -0.233712 -0.217267 -0.319041 -0.564696 -0.426553 -0.339599 -0.359630 -0.228147 -0.102234 -0.726794 0.141872 0.185630 0.243315 0.185124 0.220161 0.216493 0.175371 0.236262 0.258555 0.258378 0.221139 0.249606 0.215286 0.238921 0.283131 0.276863 0.378032 0.376373</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">-2.26014217e-01 3.84305238e-01 4.96238842e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.5745 0.9768 1.2613</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.6956</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-71.6996 -79.6215 -88.7046</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.5246 1.8602 -2.9892</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.3089 0.3871 -8.6960 -2.5246 1.8602 -2.9892</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">5.0360 -21.5646 8.3265 5.1753 -30.0058 12.9435 -14.9614 -3.8546 -17.8659 15.4767</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4682.5736 -678.8908 -417.5047 242.1164 76.0724 -57.5475 5.5983 59.2085 8.1909 -794.3881 -985.9575 -178.6972 -27.8428 -84.5373 8.0754</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">-723.9610598</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.384E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">9.428E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">6.1774903,0.2877755,-6.4652658,-1.8770144,1.383021,-2.2224041</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H16N2O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.2260142 0.3843052 0.4962388</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="3.62487162"
                        y3="-1.97137415"
                        z3="0.02281855">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000004143 0.000003086 0.000003587</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000019052 -0.000016349 0.000008834</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000002030 0.000006257 -0.000026991</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000004309 -0.000013109 -0.000010991</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000005526 -0.000008528 0.000005770</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000002238 0.000006575 0.000023845</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000011450 0.000003668 -0.000003548</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000011926 0.000002715 -0.000006617</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000003291 0.000007132 0.000011523</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000017274 -0.000004446 -0.000010877</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000006034 -0.000010490 -0.000011863</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000006190 0.000015879 -0.000021410</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000004674 -0.000006612 0.000031313</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000007384 0.000034611 0.000008797</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000000622 -0.000000542 -0.000003871</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000006455 0.000000215 0.000000770</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000000495 0.000000946 0.000003872</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000000958 0.000000233 -0.000003492</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000000199 -0.000003320 0.000001702</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000003417 0.000001194 0.000000551</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000009521 0.000002371 0.000005463</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000000864 0.000000805 -0.000005241</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000002204 -0.000009866 0.000005686</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000004734 -0.000000074 -0.000001614</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000000217 0.000002452 0.000001967</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000005286 -0.000003935 0.000005925</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000010550 0.000002891 -0.000001237</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000012028 -0.000002185 -0.000009123</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000001480 -0.000001164 -0.000005279</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000002228 -0.000010408 0.000002550</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.82272358"
                        y3="-0.85023382"
                        z3="0.69730792"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.69858208"
                        y3="-0.41104448"
                        z3="-1.69695391"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.86434474"
                        y3="-1.83090992"
                        z3="-0.06967282"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.67117692"
                        y3="0.7629276"
                        z3="-0.37006633"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.58896207"
                        y3="1.73988277"
                        z3="0.23524568"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.75811396"
                        y3="0.55840013"
                        z3="0.08865117"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.82751643"
                        y3="0.20647796"
                        z3="1.14466077"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.66796331"
                        y3="0.39001494"
                        z3="0.64716369"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.29532991"
                        y3="0.36030443"
                        z3="0.64238612"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.08070233"
                        y3="0.66992393"
                        z3="0.01328624"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.97191625"
                        y3="1.35926345"
                        z3="-1.05053354"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.56387658"
                        y3="-0.66370351"
                        z3="-0.47941008"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.51342307"
                        y3="-0.79561995"
                        z3="0.17694504"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.8581152"
                        y3="-0.08216966"
                        z3="-0.80815865"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.89784063"
                        y3="1.60965809"
                        z3="-0.24010943"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.72414845"
                        y3="0.87837294"
                        z3="2.01705132"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.68180743"
                        y3="-0.83325722"
                        z3="1.49500575"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.76954745"
                        y3="0.9902903"
                        z3="1.58831917"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.82923632"
                        y3="-0.67060576"
                        z3="0.91568648"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.95540528"
                        y3="0.0931666"
                        z3="1.48798762"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.45968454"
                        y3="1.65875968"
                        z3="-0.82553562"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.29960806"
                        y3="1.14706382"
                        z3="1.00337869"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.03672052"
                        y3="1.27173439"
                        z3="-0.78386033"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.71445356"
                        y3="2.43273795"
                        z3="-1.11453185"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.80491537"
                        y3="0.89991098"
                        z3="-2.04024415"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.16025706"
                        y3="1.98943335"
                        z3="-0.66326245"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.59033607"
                        y3="1.9592999"
                        z3="0.22931266"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.76151261"
                        y3="-2.61211241"
                        z3="-0.7275487"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.08865935"
                        y3="-1.80369233"
                        z3="0.80058099"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a29" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">188.0965999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H16N2O4/c1-5(7(11)12)10-4-2-3-6(9)8(13)14/h5-6,10-11,13H,2-4,9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,7,8,9,11,10,14,13,6,5,2,4,1,3/CRV:7.3,8.3,12.1,14.1/rA:30OOO1O1NNCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s6s8;s5;s11;s1s3s10;s2s4s11;s7;s7;s8;s8;s9;s9;s10;s5;s11;s12;s12;s12;s6;s6;s1;s2;/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-KIMIK2075</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000128597</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Jul-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(C8H16N2O4)]</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="3.62487"
                        y3="-1.97137"
                        z3="0.02282"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.82272"
                        y3="-0.85023"
                        z3="0.69731"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.69858"
                        y3="-0.41104"
                        z3="-1.69695"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.86435"
                        y3="-1.83091"
                        z3="-0.06967"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.67118"
                        y3="0.76293"
                        z3="-0.37007"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.58896"
                        y3="1.73988"
                        z3="0.23525"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.75811"
                        y3="0.5584"
                        z3="0.08865"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.82752"
                        y3="0.20648"
                        z3="1.14466"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.66796"
                        y3="0.39002"
                        z3="0.64716"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.29533"
                        y3="0.3603"
                        z3="0.64239"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.0807"
                        y3="0.66992"
                        z3="0.01329"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.97192"
                        y3="1.35926"
                        z3="-1.05053"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.56388"
                        y3="-0.6637"
                        z3="-0.47941"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.51342"
                        y3="-0.79562"
                        z3="0.17695"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.85812"
                        y3="-0.08217"
                        z3="-0.80816"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.89784"
                        y3="1.60966"
                        z3="-0.24011"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.72415"
                        y3="0.87837"
                        z3="2.01705"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.68181"
                        y3="-0.83326"
                        z3="1.49501"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.76955"
                        y3="0.99029"
                        z3="1.58832"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.82924"
                        y3="-0.67061"
                        z3="0.91569"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.95541"
                        y3="0.09317"
                        z3="1.48799"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.45969"
                        y3="1.65876"
                        z3="-0.82554"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.29961"
                        y3="1.14706"
                        z3="1.00338"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.03672"
                        y3="1.27173"
                        z3="-0.78386"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.71445"
                        y3="2.43274"
                        z3="-1.11453"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.80492"
                        y3="0.89991"
                        z3="-2.04024"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.16026"
                        y3="1.98943"
                        z3="-0.66326"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.59034"
                        y3="1.9593"
                        z3="0.22931"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.76151"
                        y3="-2.61211"
                        z3="-0.72755"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.08866"
                        y3="-1.80369"
                        z3="0.80058"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a29" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
               </bondArray>
               <formula concise="C 8 H 16 N 2 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">188.0965999999999</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/C8H16N2O4/c1-5(7(11)12)10-4-2-3-6(9)8(13)14/h5-6,10-11,13H,2-4,9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,7,8,9,11,10,14,13,6,5,2,4,1,3/CRV:7.3,8.3,12.1,14.1/rA:30OOO1O1NNCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s6s8;s5;s11;s1s3s10;s2s4s11;s7;s7;s8;s8;s9;s9;s10;s5;s11;s12;s12;s12;s6;s6;s1;s2;/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-26872.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=000128597-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000128597</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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">0 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="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">0.000112 0.000027 0.051862 0.013319</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.459325e-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">905.0067295502</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">172</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">400</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">172</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">55</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="3.624872"
                                 y3="-1.971374"
                                 z3="0.022819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.822724"
                                 y3="-0.850234"
                                 z3="0.697308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.698582"
                                 y3="-0.411044"
                                 z3="-1.696954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.864345"
                                 y3="-1.83091"
                                 z3="-0.069673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.671177"
                                 y3="0.762928"
                                 z3="-0.370066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.588962"
                                 y3="1.739883"
                                 z3="0.235246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.758114"
                                 y3="0.5584"
                                 z3="0.088651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.827516"
                                 y3="0.206478"
                                 z3="1.144661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.667963"
                                 y3="0.390015"
                                 z3="0.647164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.29533"
                                 y3="0.360304"
                                 z3="0.642386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.080702"
                                 y3="0.669924"
                                 z3="0.013286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.971916"
                                 y3="1.359263"
                                 z3="-1.050534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.563877"
                                 y3="-0.663704"
                                 z3="-0.47941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.513423"
                                 y3="-0.79562"
                                 z3="0.176945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.858115"
                                 y3="-0.08217"
                                 z3="-0.808159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.897841"
                                 y3="1.609658"
                                 z3="-0.240109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.724148"
                                 y3="0.878373"
                                 z3="2.017051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.681807"
                                 y3="-0.833257"
                                 z3="1.495006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.769547"
                                 y3="0.99029"
                                 z3="1.588319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.829236"
                                 y3="-0.670606"
                                 z3="0.915686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.955405"
                                 y3="0.093167"
                                 z3="1.487988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.459685"
                                 y3="1.65876"
                                 z3="-0.825536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.299608"
                                 y3="1.147064"
                                 z3="1.003379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.036721"
                                 y3="1.271734"
                                 z3="-0.78386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.714454"
                                 y3="2.432738"
                                 z3="-1.114532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.804915"
                                 y3="0.899911"
                                 z3="-2.040244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.160257"
                                 y3="1.989433"
                                 z3="-0.663262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.590336"
                                 y3="1.9593"
                                 z3="0.229313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.761513"
                                 y3="-2.612112"
                                 z3="-0.727549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.088659"
                                 y3="-1.803692"
                                 z3="0.800581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a29" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 16 N 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">188.0965999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H16N2O4/c1-5(7(11)12)10-4-2-3-6(9)8(13)14/h5-6,10-11,13H,2-4,9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,7,8,9,11,10,14,13,6,5,2,4,1,3/CRV:7.3,8.3,12.1,14.1/rA:30OOO1O1NNCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s6s8;s5;s11;s1s3s10;s2s4s11;s7;s7;s8;s8;s9;s9;s10;s5;s11;s12;s12;s12;s6;s6;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 8.548320 0.000000 2.323291 8.862169 0.000000 6.491396 2.320611 6.909130 0.000000 5.973182 3.697814 5.654481 2.870868 0.000000 3.717505 8.813550 2.893424 7.381647 5.384228 0.000000 3.823924 5.787959 3.574151 4.342359 2.480667 3.071008 0.000000 3.038430 6.748515 3.457889 5.257292 3.852906 2.506204 1.543576 0.000000 4.939068 4.336216 5.020289 3.204755 1.476570 4.484778 1.540774 2.551197 0.000000 2.434991 8.207997 2.496017 6.576476 5.084620 1.468067 2.604483 1.558981 3.963407 0.000000 7.207029 2.411101 7.074751 2.511546 1.463683 6.758587 3.841175 5.058201 2.510271 6.414469 0.000000 8.363995 2.942907 7.898632 3.516533 2.472256 7.678866 4.930751 6.307234 3.838975 7.528397 1.549569 0.000000 1.402125 8.470805 1.250758 6.546166 5.427064 2.507707 3.112642 2.531753 4.504216 1.542445 6.794979 7.823475 0.000000 7.236118 1.409975 7.461395 1.246575 2.474301 7.541621 4.481874 5.519629 3.118249 6.921843 1.536831 2.521992 7.108894 0.000000 3.451747 5.926912 2.994389 4.178536 2.702487 3.444720 1.106616 2.199218 2.160981 2.870519 4.093250 5.046353 2.787007 4.537597 0.000000 4.508838 6.297196 3.748304 5.101039 2.708079 2.735883 1.110293 2.179632 2.174057 2.843877 4.095865 4.943078 3.511864 5.041681 1.785088 0.000000 3.963681 6.898647 4.399411 5.722665 4.152094 2.719294 2.180443 1.105980 2.799514 2.150979 5.210097 6.487409 3.463369 5.798309 3.107164 2.512436 0.000000 2.690380 6.553284 3.799244 4.910298 4.155575 3.441698 2.183518 1.106807 2.781483 2.180597 5.209274 6.576587 2.732994 5.359955 2.558744 3.097267 1.789972 0.000000 5.525682 4.539788 5.720221 3.885394 2.167926 4.624856 2.183868 2.748805 1.120902 4.220770 2.815102 4.165916 5.078362 3.565152 3.089104 2.550872 2.532756 3.056660 0.000000 4.725282 4.003486 5.233966 2.541438 2.101676 5.078772 2.171203 2.807140 1.105907 4.260225 2.771362 4.226444 4.609315 2.786795 2.482952 3.085168 3.183098 2.582132 1.792923 0.000000 2.553097 8.864013 3.234817 7.255162 5.963168 2.101265 3.520974 2.158385 4.708570 1.105488 7.212087 8.419591 2.144016 7.634931 3.859565 3.825541 2.423832 2.455109 4.810412 4.878900 0.000000 6.304784 4.463646 5.625938 3.836951 1.026984 5.159523 2.639159 4.098352 2.098900 5.143049 2.075841 2.540005 5.545252 3.353623 2.898851 2.429622 4.338905 4.632930 2.598045 2.975780 6.093166 0.000000 7.657322 2.530368 7.661212 3.195188 2.164648 6.956570 4.200995 5.214601 2.761443 6.651505 1.120655 2.171540 7.251550 2.121964 4.698867 4.402140 5.132042 5.383109 2.601527 3.068282 7.347160 2.644254 0.000000 9.283947 2.596613 8.942651 3.854307 3.428848 8.698284 5.903409 7.209141 4.680951 8.502232 2.196276 1.101175 8.820935 2.741812 6.048367 5.968994 7.328655 7.400192 4.890319 4.935997 9.349259 3.598154 2.495461 0.000000 8.634551 3.910106 7.961119 4.471366 2.741802 7.459345 4.996464 6.385422 4.069078 7.517900 2.186579 1.105772 7.935076 3.482904 5.227525 4.766061 6.465389 6.826130 4.249534 4.698618 8.430507 2.401363 2.512091 1.790437 0.000000 8.228137 3.404869 7.624888 3.496456 2.713134 7.781570 5.046787 6.507592 4.162046 7.609281 2.189604 1.103820 7.692866 2.806371 4.922029 5.085287 6.858035 6.753220 4.731606 4.478695 8.562816 2.747994 3.095167 1.798360 1.792954 0.000000 4.046550 8.581541 2.668446 7.158435 4.993299 1.026343 2.895431 2.867702 4.350934 2.092134 6.414701 7.170424 2.689953 7.280142 3.100386 2.332770 3.237428 3.848573 4.638024 5.048261 2.975897 4.634603 6.724369 8.229221 6.903754 7.183088 0.000000 4.052772 9.834541 3.181864 8.368235 6.402898 1.025148 4.082675 3.397561 5.503359 2.098680 7.781644 8.678146 2.904489 8.559395 4.378747 3.738599 3.546751 4.226097 5.613753 6.062943 2.338772 6.148641 7.969324 9.704612 8.426126 8.760904 1.686038 0.000000 0.996127 8.878263 2.405911 6.704109 6.405686 4.460561 4.442830 3.897430 5.524750 3.305950 7.624730 8.699544 1.974063 7.552645 3.851860 5.124603 4.885404 3.525515 6.234665 5.248299 3.502104 6.746174 8.184555 9.617502 9.027201 8.444425 4.641105 4.743452 0.000000 8.749780 0.995223 9.240820 2.388651 4.431381 9.390295 6.345950 7.210593 4.937453 8.660206 3.281844 3.831191 8.820676 1.971421 6.396546 6.969374 7.422103 6.874822 5.203998 4.409061 9.266374 5.272787 3.456702 3.459971 4.848034 4.126470 9.196480 10.400452 9.017442 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H16N2O4</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="3.657549"
                                 y3="1.956615"
                                 z3="0.054608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.799623"
                                 y3="0.877905"
                                 z3="-0.567001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.756386"
                                 y3="0.284722"
                                 z3="1.66479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.829611"
                                 y3="1.806258"
                                 z3="0.234527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.633076"
                                 y3="-0.80113"
                                 z3="0.342753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.617042"
                                 y3="-1.732123"
                                 z3="-0.40519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.789157"
                                 y3="-0.564854"
                                 z3="-0.137524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.842774"
                                 y3="-0.142378"
                                 z3="-1.183485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.645052"
                                 y3="-0.360347"
                                 z3="-0.662124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.31788"
                                 y3="-0.328569"
                                 z3="-0.71464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.048144"
                                 y3="-0.683549"
                                 z3="-0.012392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.923604"
                                 y3="-1.443097"
                                 z3="1.016111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.603575"
                                 y3="0.618225"
                                 z3="0.469039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.482703"
                                 y3="0.789395"
                                 z3="-0.0711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.902812"
                                 y3="0.014316"
                                 z3="0.798555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.933385"
                                 y3="-1.635673"
                                 z3="0.118007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.726106"
                                 y3="-0.754439"
                                 z3="-2.097247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.692237"
                                 y3="0.918384"
                                 z3="-1.461232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.760937"
                                 y3="-0.896345"
                                 z3="-1.639723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.809918"
                                 y3="0.715768"
                                 z3="-0.856611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.965331"
                                 y3="-0.005024"
                                 z3="-1.550242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.415136"
                                 y3="-1.725308"
                                 z3="0.734026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.282023"
                                 y3="-1.093485"
                                 z3="-1.028817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.992247"
                                 y3="-1.338575"
                                 z3="0.771848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.665625"
                                 y3="-2.518289"
                                 z3="1.004256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.741637"
                                 y3="-1.050915"
                                 z3="2.031739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.201734"
                                 y3="-2.041518"
                                 z3="0.48091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.618308"
                                 y3="-1.950825"
                                 z3="-0.428933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.805648"
                                 y3="2.545777"
                                 z3="0.844053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.066707"
                                 y3="1.835972"
                                 z3="-0.602235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a29" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 16 N 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">188.0965999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H16N2O4/c1-5(7(11)12)10-4-2-3-6(9)8(13)14/h5-6,10-11,13H,2-4,9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,7,8,9,11,10,14,13,6,5,2,4,1,3/CRV:7.3,8.3,12.1,14.1/rA:30OOO1O1NNCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s6s8;s5;s11;s1s3s10;s2s4s11;s7;s7;s8;s8;s9;s9;s10;s5;s11;s12;s12;s12;s6;s6;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3167435 0.2274415 0.2135408</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= 6786 NPrTT= 34272 LenC2= 5986 LenP2D= 19682.</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= 172 RedAO= T EigKep= 2.88D-03 NBF= 172</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172</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= 168 168 168 168 168 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">-723.559369419439</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.684001848282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.124632428843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.763735859428</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.079734011146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.016354670885</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.747381188542</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.898118733492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.881764062607</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.947484290887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.049365557396</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.960570373887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013086083000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.960928426207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000358052319</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.960940449174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012022968</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.961058587102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000118137927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.961056485351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002101751</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.961058858805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002373454</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.961058903579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000044774</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.961058912212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008634</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.961058912686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000473</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.961058912776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-723.961058912783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-723.961058913</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.206214011101e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.504846181925e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.155256992351e+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=113383367.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      109714 IEndB=      109714 NGot=   402653184 MDV=   291858590</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   291858590 LenY=   291828565</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=  14878 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= 402652708 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=113282505.</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= 14878 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= 6.92D-15 1.08D-09 XBig12= 1.23D+02 3.99D+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= 6.92D-15 1.08D-09 XBig12= 5.38D+01 3.16D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 2 Test12= 6.92D-15 1.08D-09 XBig12= 6.63D-02 5.03D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 3 Test12= 6.92D-15 1.08D-09 XBig12= 2.79D-05 5.37D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">47 vectors produced by pass 4 Test12= 6.92D-15 1.08D-09 XBig12= 2.48D-09 6.97D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 6.92D-15 1.08D-09 XBig12= 2.86D-13 6.26D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 6.92D-15 1.08D-09 XBig12= 1.15D-16 1.25D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 413 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 113.16 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">130.999 1.112 112.653 2.939 -2.938 95.823</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">178.717 9.631 195.090 14.454 -9.324 174.306</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">PT1189.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Jul  2 13:03:54 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="55">-18.81274 -18.80926 -18.77007 -18.76744 -13.98267 -13.98085 -10.03439 -10.03386 -9.95214 -9.95156 -9.91528 -9.89928 -9.89874 -9.89263 -1.01785 -1.01522 -0.93855 -0.93573 -0.83188 -0.81673 -0.72206 -0.69387 -0.65103 -0.61017 -0.59211 -0.54722 -0.53335 -0.51738 -0.46889 -0.45384 -0.44382 -0.42977 -0.42154 -0.41761 -0.41183 -0.40107 -0.39167 -0.38838 -0.37959 -0.35803 -0.35351 -0.34074 -0.33861 -0.33580 -0.32533 -0.31741 -0.30163 -0.29283 -0.28929 -0.27742 -0.27481 -0.23558 -0.23121 -0.19072 -0.17176</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="117">-0.05356 -0.05202 0.03468 0.03723 0.05552 0.06521 0.09651 0.09967 0.11091 0.11692 0.11858 0.12554 0.13895 0.14433 0.15082 0.15387 0.15992 0.16830 0.17149 0.18146 0.18336 0.18905 0.20000 0.20507 0.20710 0.22268 0.22966 0.23404 0.24857 0.25724 0.26975 0.28087 0.28373 0.30549 0.30832 0.32693 0.34531 0.34936 0.36325 0.36506 0.37746 0.38427 0.39621 0.40467 0.41446 0.42699 0.43290 0.44703 0.47425 0.47819 0.48397 0.49179 0.49617 0.51128 0.53215 0.55384 0.58328 0.60926 0.61049 0.62640 0.65296 0.65618 0.66398 0.71007 0.73338 0.73877 0.76780 0.78368 0.80301 0.81250 0.81832 0.83879 0.85170 0.86923 0.89532 0.91090 0.93555 0.94767 0.95894 0.96804 0.98776 0.99915 1.01939 1.04538 1.05661 1.06823 1.08308 1.08635 1.09976 1.15037 1.18185 1.20928 1.22450 1.24477 1.28071 1.29100 1.40587 1.42195 1.54864 1.57401 1.61033 1.69471 1.71906 22.37654 22.40400 22.53084 22.58377 22.60072 22.62496 22.65295 22.67879 31.47586 31.52355 41.45275 41.45314 41.53193 41.53594</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 H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="30">-0.414107 -0.428761 -0.233711 -0.217251 -0.319029 -0.564699 -0.426554 -0.339686 -0.359702 -0.228090 -0.102206 -0.726770 0.141915 0.185630 0.243334 0.185133 0.220168 0.216525 0.175379 0.236269 0.258521 0.258382 0.221135 0.249595 0.215275 0.238919 0.283127 0.276857 0.378028 0.376374</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">O O O O N N C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">-0.036080 -0.052388 -0.233711 -0.217251 -0.060647 -0.004715 0.001914 0.097008 0.051945 0.030431 0.118929 -0.022981 0.141915 0.185630</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">-2.33627100e-01 -3.50303944e-01 -5.17431619e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.30998833e+02 1.11183917e+00 1.12653191e+02 2.93896191e+00 -2.93840060e+00 9.58228618e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-0.0003 0.0008 0.0009 2.1435 3.7730 10.7615 20.6308 30.5394 39.4493</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">20.4997 30.5138 39.4376 43.3911 69.1603 81.8755 102.4058 124.9528 159.8446 186.1358 212.7335 222.6424 248.3909 265.7395 297.8860 312.6627 345.4587 397.7018 439.7030 497.6040 505.5352 525.1781 575.3703 584.4487 620.3372 631.9406 689.3233 692.2544 727.3794 746.0031 769.8400 784.3708 873.1835 917.6726 954.3994 1010.6195 1022.7272 1029.3347 1032.4915 1057.1205 1086.9971 1100.1415 1123.0535 1151.2841 1176.6994 1197.9999 1206.1286 1229.2884 1250.4615 1267.1254 1277.1351 1287.0149 1294.7529 1306.8691 1348.3766 1352.7368 1366.4604 1381.2844 1383.4223 1451.9072 1456.4335 1472.1881 1478.0619 1483.2113 1492.6528 1654.0393 1656.8755 1673.9905 2843.8568 2848.4406 2965.8515 2992.6413 2996.4205 3021.1914 3034.1169 3038.2312 3067.0023 3086.9938 3120.7928 3453.4833 3469.5121 3500.5333 3520.6926 3570.9758</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="84">5.6486 5.4887 10.5594 8.0457 4.7951 3.5828 1.8708 4.7530 2.6548 1.1737 1.1857 3.4256 2.5038 3.4043 3.6850 3.1081 3.1673 3.7328 2.7739 2.6572 3.0385 1.9761 1.4649 2.4370 1.9914 1.9047 1.6574 3.8657 3.2933 1.4327 2.6901 2.0354 1.5294 2.2815 1.8633 2.6882 2.5646 2.8129 2.4115 2.2352 2.1582 1.8946 1.8133 1.8473 1.8936 1.6086 2.0813 1.4152 1.5921 1.5108 1.3932 1.3382 1.2374 1.2669 1.6300 1.4017 1.4145 1.4910 1.2006 1.0834 1.1860 1.0807 1.0666 1.1010 1.0874 3.3642 1.3628 8.6709 1.0757 1.0751 1.0624 1.0365 1.0596 1.0867 1.0845 1.0976 1.1039 1.0991 1.1001 1.0455 1.0749 1.0641 1.0641 1.0961</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="84">0.0014 0.0030 0.0097 0.0089 0.0135 0.0142 0.0116 0.0437 0.0400 0.0240 0.0316 0.1000 0.0910 0.1416 0.1927 0.1790 0.2227 0.3479 0.3160 0.3877 0.4575 0.3211 0.2857 0.4904 0.4515 0.4482 0.4640 1.0915 1.0266 0.4698 0.9393 0.7378 0.6871 1.1320 1.0000 1.6177 1.5805 1.7560 1.5146 1.4717 1.5025 1.3510 1.3475 1.4426 1.5448 1.3602 1.7839 1.2600 1.4668 1.4292 1.3389 1.3060 1.2222 1.2748 1.7461 1.5112 1.5561 1.6761 1.3538 1.3456 1.4823 1.3801 1.3729 1.4271 1.4275 5.4227 2.2043 14.3159 5.1256 5.1396 5.5059 5.4693 5.6054 5.8439 5.8822 5.9697 6.1180 6.1713 6.3126 7.3468 7.6238 7.6825 7.7716 8.2355</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="84">0.8002 2.1899 0.7310 0.8499 0.6276 0.3375 0.2631 1.6549 8.8107 58.8038 0.8111 1.9641 3.5661 7.5975 7.2729 2.6683 22.2571 14.2313 28.2644 48.3579 5.8776 65.8629 39.6456 58.0062 139.9565 64.1442 238.0079 30.4408 13.1014 21.9779 2.6719 4.8717 11.2143 4.1031 6.8394 142.3874 168.4469 162.0875 131.6101 1.8256 19.0288 5.3375 1.6966 15.9345 34.9779 7.5053 11.8001 4.9601 17.0573 1.9734 15.6978 2.2111 14.6868 3.2272 13.3743 2.3123 3.1483 0.5271 20.5113 5.2583 23.8704 3.0946 6.9563 16.8509 5.7655 90.6551 165.3247 205.5157 36.0339 139.5564 20.0131 25.7301 25.5006 9.7116 21.6898 14.6776 48.5226 25.9095 15.7279 0.8091 0.5266 13.0747 23.7829 2.5977</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="30">8 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="7560">-0.12 0.04 -0.13 0.08 0.18 0.11 -0.09 0.18 0.01 0.15 -0.03 0.19 -0.02 -0.12 -0.10 0.04 0.00 0.16 -0.01 -0.12 -0.04 0.01 -0.13 -0.03 0.01 -0.09 -0.06 0.00 -0.04 0.04 -0.01 0.01 -0.08 -0.05 -0.05 -0.15 -0.07 0.07 -0.03 0.08 0.04 0.09 -0.01 -0.12 -0.04 -0.02 -0.12 -0.04 0.07 -0.17 0.00 -0.02 -0.14 -0.08 0.02 -0.05 -0.09 0.02 -0.08 -0.02 0.02 -0.08 0.04 -0.07 -0.16 -0.17 -0.04 0.13 -0.12 -0.05 0.05 -0.13 -0.13 -0.07 -0.28 -0.01 -0.18 -0.11 0.00 0.04 0.15 0.06 0.04 0.25 -0.17 0.11 -0.18 0.14 0.20 0.22 0.35 -0.04 -0.15 -0.09 -0.05 0.05 -0.05 0.08 0.00 -0.13 -0.01 0.10 -0.01 0.04 -0.02 -0.10 -0.05 0.12 -0.01 0.09 0.04 0.01 0.03 0.03 0.00 0.13 0.03 0.01 -0.05 0.03 -0.01 0.00 -0.06 0.00 -0.14 -0.16 0.09 0.00 -0.04 -0.08 -0.02 0.04 0.02 0.08 0.04 -0.05 0.08 0.04 -0.03 0.03 0.04 0.07 0.04 0.02 0.02 0.21 -0.01 0.00 0.15 0.11 0.02 -0.16 0.00 0.01 0.03 -0.06 0.06 0.07 -0.10 0.00 -0.17 -0.19 0.05 -0.12 -0.24 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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.56" size="3">-0.000039766 -0.000006614 0.000015343</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.59" size="3">-0.000002296 -0.000015987 -0.000002791</array>
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                  </atom>
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                        id="a2"
                        x3="-4.822724"
                        y3="-0.850234"
                        z3="0.697308"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.698582"
                        y3="-0.411044"
                        z3="-1.696954"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.864345"
                        y3="-1.83091"
                        z3="-0.069673"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.671177"
                        y3="0.762928"
                        z3="-0.370066"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.588962"
                        y3="1.739883"
                        z3="0.235246"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.758114"
                        y3="0.5584"
                        z3="0.088651"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.827516"
                        y3="0.206478"
                        z3="1.144661"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.667963"
                        y3="0.390015"
                        z3="0.647164"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.29533"
                        y3="0.360304"
                        z3="0.642386"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.080702"
                        y3="0.669924"
                        z3="0.013286"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.971916"
                        y3="1.359263"
                        z3="-1.050534"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.563877"
                        y3="-0.663704"
                        z3="-0.47941"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.513423"
                        y3="-0.79562"
                        z3="0.176945"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.858115"
                        y3="-0.08217"
                        z3="-0.808159"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.897841"
                        y3="1.609658"
                        z3="-0.240109"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.724148"
                        y3="0.878373"
                        z3="2.017051"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.681807"
                        y3="-0.833257"
                        z3="1.495006"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.769547"
                        y3="0.99029"
                        z3="1.588319"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.829236"
                        y3="-0.670606"
                        z3="0.915686"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.955405"
                        y3="0.093167"
                        z3="1.487988"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.459685"
                        y3="1.65876"
                        z3="-0.825536"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.299608"
                        y3="1.147064"
                        z3="1.003379"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.036721"
                        y3="1.271734"
                        z3="-0.78386"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.714454"
                        y3="2.432738"
                        z3="-1.114532"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.804915"
                        y3="0.899911"
                        z3="-2.040244"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.160257"
                        y3="1.989433"
                        z3="-0.663262"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.590336"
                        y3="1.9593"
                        z3="0.229313"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.761513"
                        y3="-2.612112"
                        z3="-0.727549"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.088659"
                        y3="-1.803692"
                        z3="0.800581"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a29" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">188.0965999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H16N2O4/c1-5(7(11)12)10-4-2-3-6(9)8(13)14/h5-6,10-11,13H,2-4,9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,7,8,9,11,10,14,13,6,5,2,4,1,3/CRV:7.3,8.3,12.1,14.1/rA:30OOO1O1NNCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s6s8;s5;s11;s1s3s10;s2s4s11;s7;s7;s8;s8;s9;s9;s10;s5;s11;s12;s12;s12;s6;s6;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
