<?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-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000231212</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.97172"
                        y3="-1.40097"
                        z3="-0.08445"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.21808"
                        y3="0.86444"
                        z3="-0.00906"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.63234"
                        y3="2.31458"
                        z3="0.03701"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.03638"
                        y3="-1.64477"
                        z3="-0.17044"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.75171"
                        y3="-1.20873"
                        z3="-0.50263"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.12194"
                        y3="0.53016"
                        z3="0.04516"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.10303"
                        y3="0.01005"
                        z3="-0.63712"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.31888"
                        y3="-0.18715"
                        z3="0.32015"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.85208"
                        y3="1.14832"
                        z3="-0.14271"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.54354"
                        y3="0.28194"
                        z3="-2.06468"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.10142"
                        y3="-0.88376"
                        z3="-0.22356"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.32899"
                        y3="1.22929"
                        z3="0.52351"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.1036"
                        y3="-2.40169"
                        z3="0.94394"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.4035"
                        y3="0.9271"
                        z3="0.81235"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.04902"
                        y3="-0.18703"
                        z3="1.39112"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.4897"
                        y3="-2.05188"
                        z3="-1.0043"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.2126"
                        y3="-0.51431"
                        z3="-2.42698"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.1362"
                        y3="1.21438"
                        z3="-2.10682"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.29411"
                        y3="0.37728"
                        z3="-2.76244"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.43625"
                        y3="1.12335"
                        z3="1.61718"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.25964"
                        y3="2.30516"
                        z3="0.27896"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.22925"
                        y3="0.80672"
                        z3="0.04152"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.70685"
                        y3="-2.02674"
                        z3="1.77473"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.11628"
                        y3="-2.73404"
                        z3="1.28051"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.62764"
                        y3="-3.21229"
                        z3="0.4205"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.98256"
                        y3="0.00495"
                        z3="0.70218"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.94024"
                        y3="1.78038"
                        z3="0.37745"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.13707"
                        y3="1.12397"
                        z3="1.85373"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
               </bondArray>
               <formula concise="C8H14N2O4"/>
               <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/C8H14N2O4/c1-8(6(13-3)14-4)5(11)10(2)7(12)9-8/h6,9H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,12,13,14,9,8,11,7,5,6,3,4,1,2/E:(3,4)(13,14)/CRV:5.3,7.3,11.1,12.1/rA:28OOO1O1NNCCC3CC3CCCHHHHHHHHHHHHHH/rB:;;;;;s5;s1s2s7;s3s6s7;s7;s4s5s6;s6;s1;s2;s8;s5;s10;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30936.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=000231212.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000231212</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">16 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 10 10 10 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">8 13 8 14 9 11 7 11 16 9 11 12 8 9 10 15 17 18 19 20 21 22 23 24 25 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.4364 1.441 1.4222 1.4436 1.2003 1.2067 1.4947 1.4161 1.0155 1.4248 1.4394 1.4746 1.56 1.566 1.5185 1.1044 1.1013 1.1057 1.0944 1.104 1.1055 1.1051 1.093 1.0948 1.098 1.0944 1.0979 1.0928</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">8 8 7 7 11 9 9 11 5 5 5 8 8 9 1 1 1 2 2 7 3 3 6 7 7 7 17 17 18 4 4 5 6 6 6 20 20 21 1 1 1 23 23 24 2 2 2 26 26 27</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 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="50">13 14 11 16 16 11 12 12 8 9 10 9 10 10 2 7 15 7 15 15 6 7 7 17 18 19 18 19 19 5 6 6 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="50">115.3044 114.8073 112.0657 119.0138 122.2644 112.8843 124.515 122.5437 106.703 102.4451 113.3584 111.9321 111.9271 110.0954 105.7983 106.7508 112.5992 104.9076 112.263 113.8657 124.4012 129.9306 105.6562 110.857 110.019 113.1389 105.7563 108.5564 108.2113 127.0463 126.8871 106.0103 110.8164 109.7727 110.1231 108.5796 108.4341 109.071 110.7772 110.3462 102.4825 111.6047 110.6209 110.6618 109.9146 102.1105 110.4782 110.8747 112.1306 110.8955</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="60">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">13 13 13 8 8 8 14 14 14 8 8 8 11 11 11 16 16 16 7 7 16 16 11 11 12 12 9 9 12 12 9 9 9 11 11 11 5 5 5 9 9 9 10 10 10 5 5 8 8 10 10 5 5 5 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">8 8 8 13 13 13 8 8 8 14 14 14 7 7 7 7 7 7 11 11 11 11 9 9 9 9 11 11 11 11 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="60">2 7 15 23 24 25 1 7 15 26 27 28 8 9 10 8 9 10 4 6 4 6 3 7 3 7 4 5 4 5 20 21 22 20 21 22 1 2 15 1 2 15 1 2 15 3 6 3 6 3 6 17 18 19 17 18 19 17 18 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="60">-125.4428 123.1885 -2.4694 61.3893 -62.7157 179.4101 70.5742 -176.7647 -52.6123 -61.4343 -179.1672 62.8294 -127.7134 -9.9665 108.6258 80.2187 -162.0344 -43.4422 -173.5153 9.078 -22.491 160.1023 179.1928 -1.9632 1.8876 -179.2683 178.4012 -4.1867 -4.2328 173.1793 94.2803 -25.6471 -145.7464 -82.7743 157.2983 37.1989 -57.9554 -169.9393 66.934 -169.263 78.7531 -44.3736 66.5873 -45.3967 -168.5234 -174.3516 6.8922 -60.3883 120.8555 64.7791 -113.9771 65.652 -177.7266 -56.5675 -55.1007 61.5207 -177.3202 179.729 -63.6496 57.5095</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">148</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">168</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 6328 NPrTT= 32214 LenC2= 5937 LenP2D= 20150.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 168 RedAO= T EigKep= 2.19D-03 NBF= 168</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 21 out of a maximum of 148</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="78">0.00070 0.00185 0.00318 0.00387 0.00531 0.00659 0.00830 0.01032 0.01144 0.01306 0.01342 0.02620 0.04235 0.04384 0.05669 0.05840 0.05894 0.06234 0.07446 0.07694 0.07762 0.08255 0.09396 0.09915 0.10089 0.10560 0.10593 0.12208 0.15144 0.15394 0.15706 0.15938 0.16000 0.16015 0.16020 0.16057 0.16087 0.16101 0.16204 0.16773 0.17633 0.18500 0.20520 0.22348 0.23766 0.24334 0.25005 0.25104 0.25647 0.25876 0.26800 0.28575 0.29942 0.30580 0.32756 0.33079 0.33124 0.33294 0.33526 0.33599 0.33660 0.33921 0.33955 0.34290 0.34325 0.34373 0.34552 0.34902 0.35356 0.38050 0.39143 0.39418 0.40086 0.41780 0.44704 0.45618 0.88234 1.03069</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.87252995D-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">0.00120975 0.00000223 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000217 0.00000019 0.00000019</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="138">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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="138">2.78792 2.78019 2.70032 2.77484 2.36928 2.37223 2.78620 2.61539 1.92303 2.64877 2.71883 2.76536 2.95135 2.94705 2.91576 2.11172 2.08474 2.08010 2.08546 2.08541 2.08480 2.08214 2.09382 2.09449 2.08118 2.08985 2.07848 2.09826 1.99860 1.98886 1.99441 2.14053 2.14809 1.96173 2.17701 2.14383 1.88806 1.76555 1.97795 1.94500 1.94218 1.93807 1.94400 1.87088 1.89491 1.87917 1.94224 1.93160 2.19273 2.22961 1.86068 1.91955 1.90608 1.92100 1.89849 1.90808 1.91046 2.25232 2.18863 1.84224 1.93216 1.92614 1.87814 1.89268 1.91545 1.91944 1.95126 1.94649 1.84409 1.90570 1.90581 1.90911 1.93326 1.84510 1.93670 1.91768 1.91841 1.91141 -2.01112 2.22062 0.13338 1.06281 -1.07639 3.13410 1.17997 -3.05679 -0.93716 -1.18565 3.02103 0.95019 -2.04071 0.00461 2.08022 1.11942 -3.11844 -1.04284 -3.13622 0.00592 -0.01325 3.12889 -3.10442 0.01863 0.00011 3.12317 3.12639 -0.01572 0.02105 -3.12107 1.11297 -0.98257 -3.07706 -2.06940 2.11825 0.02375 -0.93545 -3.02882 1.12811 -2.86145 1.32837 -0.79789 1.24817 -0.84521 -2.97147 3.10893 -0.01361 -1.17103 1.98962 1.00485 -2.11769 1.19079 -3.01024 -0.91251 -0.94162 1.14054 -3.04492 -3.11910 -1.03694 1.06079</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="138">-0.00005 0.00000 0.00004 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -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 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="138">-0.00020 0.00001 0.00008 -0.00003 0.00001 0.00002 0.00003 -0.00002 0.00001 -0.00002 0.00003 0.00000 0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00005 0.00002 0.00000 0.00003 -0.00003 -0.00001 0.00004 -0.00003 -0.00004 -0.00002 0.00000 0.00004 0.00001 0.00000 0.00006 -0.00001 0.00004 -0.00002 -0.00005 -0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00004 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00017 0.00023 -0.00006 -0.00006 0.00014 -0.00007 0.00004 -0.00003 -0.00004 0.00000 0.00001 0.00002 0.00004 -0.00001 0.00001 -0.00003 0.00000 -0.00002 0.00050 0.00050 0.00051 -0.00061 -0.00061 -0.00059 -0.00010 -0.00009 -0.00016 0.00007 0.00008 0.00010 0.00022 0.00024 0.00023 -0.00020 -0.00018 -0.00019 -0.00035 -0.00026 0.00007 0.00016 -0.00006 -0.00002 -0.00025 -0.00021 0.00026 0.00017 0.00044 0.00035 -0.00357 -0.00353 -0.00354 -0.00377 -0.00373 -0.00375 -0.00011 -0.00017 -0.00009 -0.00009 -0.00015 -0.00006 -0.00013 -0.00018 -0.00010 -0.00008 -0.00012 -0.00012 -0.00016 -0.00007 -0.00011 0.00003 0.00004 0.00001 0.00006 0.00007 0.00004 0.00001 0.00002 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="138">-0.00008 0.00000 0.00008 0.00001 0.00001 -0.00001 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00004 -0.00003 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00003 -0.00004 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00008 0.00004 -0.00003 0.00002 0.00002 0.00001 -0.00001 0.00001 0.00005 0.00003 0.00001 -0.00002 -0.00004 -0.00002 0.00005 0.00002 0.00012 -0.00016 0.00001 -0.00005 0.00003 -0.00002 -0.00001 -0.00002 0.00002 -0.00003 0.00000 0.00001 0.00003 -0.00002 0.00001 0.00001 -0.00006 -0.00005 0.00009 0.00007 0.00009 -0.00014 -0.00005 -0.00003 0.00003 -0.00001 0.00001 0.00005 -0.00002 0.00003 0.00001 -0.00003 0.00000 0.00001 -0.00026 -0.00011 -0.00013 -0.00087 -0.00080 -0.00087 0.00024 0.00020 0.00004 0.00006 0.00009 0.00006 -0.00010 -0.00008 -0.00008 -0.00026 -0.00025 -0.00025 0.00013 0.00009 0.00029 0.00026 -0.00002 0.00001 0.00006 0.00009 -0.00009 -0.00006 -0.00017 -0.00014 -0.00050 -0.00052 -0.00037 -0.00041 -0.00043 -0.00028 0.00028 0.00029 0.00041 0.00023 0.00024 0.00035 0.00029 0.00030 0.00042 0.00007 0.00004 0.00013 0.00010 0.00006 0.00002 0.00004 0.00004 0.00007 0.00001 0.00001 0.00003 0.00008 0.00008 0.00010</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="138">-0.00028 0.00001 0.00016 -0.00003 0.00002 0.00001 0.00003 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00005 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00004 0.00005 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00012 0.00006 -0.00003 0.00005 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00002 0.00001 0.00002 -0.00003 -0.00002 0.00011 0.00001 0.00016 -0.00017 -0.00003 -0.00007 0.00002 -0.00003 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00023 0.00017 0.00003 0.00001 0.00022 -0.00021 -0.00001 -0.00006 -0.00001 -0.00001 0.00002 0.00007 0.00002 0.00003 0.00002 -0.00006 0.00000 -0.00001 0.00024 0.00039 0.00038 -0.00148 -0.00141 -0.00146 0.00014 0.00010 -0.00012 0.00013 0.00017 0.00016 0.00012 0.00015 0.00014 -0.00046 -0.00043 -0.00044 -0.00022 -0.00017 0.00036 0.00042 -0.00008 -0.00001 -0.00019 -0.00012 0.00016 0.00011 0.00027 0.00021 -0.00407 -0.00405 -0.00391 -0.00419 -0.00416 -0.00403 0.00017 0.00012 0.00032 0.00013 0.00009 0.00029 0.00017 0.00012 0.00032 -0.00001 -0.00008 0.00002 -0.00005 -0.00002 -0.00009 0.00007 0.00008 0.00007 0.00007 0.00008 0.00008 0.00009 0.00009 0.00009</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="138">2.78764 2.78020 2.70048 2.77481 2.36930 2.37223 2.78623 2.61540 1.92304 2.64875 2.71885 2.76536 2.95135 2.94700 2.91577 2.11174 2.08474 2.08011 2.08546 2.08536 2.08485 2.08212 2.09381 2.09449 2.08118 2.08985 2.07849 2.09826 1.99872 1.98892 1.99438 2.14058 2.14807 1.96172 2.17703 2.14381 1.88807 1.76556 1.97796 1.94502 1.94215 1.93805 1.94411 1.87089 1.89506 1.87900 1.94221 1.93153 2.19274 2.22959 1.86069 1.91954 1.90607 1.92097 1.89850 1.90809 1.91047 2.25231 2.18863 1.84225 1.93193 1.92631 1.87817 1.89269 1.91568 1.91923 1.95125 1.94643 1.84408 1.90569 1.90583 1.90918 1.93329 1.84513 1.93671 1.91762 1.91842 1.91140 -2.01087 2.22101 0.13376 1.06133 -1.07780 3.13264 1.18011 -3.05669 -0.93728 -1.18553 3.02120 0.95035 -2.04058 0.00477 2.08036 1.11897 -3.11887 -1.04328 -3.13644 0.00575 -0.01289 3.12930 -3.10451 0.01862 -0.00008 3.12305 3.12656 -0.01561 0.02131 -3.12086 1.10890 -0.98662 -3.08098 -2.07359 2.11408 0.01972 -0.93528 -3.02870 1.12842 -2.86131 1.32846 -0.79760 1.24833 -0.84508 -2.97115 3.10893 -0.01369 -1.17101 1.98956 1.00484 -2.11778 1.19086 -3.01016 -0.91244 -0.94155 1.14062 -3.04484 -3.11901 -1.03684 1.06088</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">0.000047 0.000008 0.006974 0.001210</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">-7.117702e-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="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 10 10 10 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">8 13 8 14 9 11 7 11 16 9 11 12 8 9 10 15 17 18 19 20 21 22 23 24 25 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.4753 1.4712 1.4289 1.4684 1.2538 1.2553 1.4744 1.384 1.0176 1.4017 1.4387 1.4634 1.5618 1.5595 1.543 1.1175 1.1032 1.1007 1.1036 1.1035 1.1032 1.1018 1.108 1.1084 1.1013 1.1059 1.0999 1.1103</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">8 8 7 7 11 9 9 11 5 5 5 8 8 9 1 1 1 2 2 7 3 3 6 7 7 7 17 17 18 4 4 5 6 6 6 20 20 21 1 1 1 23 23 24 2 2 2 26 26 27</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 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="50">13 14 11 16 16 11 12 12 8 9 10 9 10 10 2 7 15 7 15 15 6 7 7 17 18 19 18 19 19 5 6 6 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="50">114.5111 113.9532 114.2711 122.6434 123.0764 112.3988 124.7333 122.8324 108.1778 101.1584 113.3284 111.4405 111.2787 111.0431 111.3828 107.1938 108.5701 107.6688 111.2821 110.6725 125.6341 127.7474 106.6089 109.9818 109.2103 110.0651 108.7753 109.3249 109.4614 129.0482 125.3992 105.5526 110.7046 110.3598 107.6094 108.4425 109.7472 109.9757 111.799 111.5259 105.6584 109.1886 109.1946 109.384 110.7677 105.7167 110.9646 109.8748 109.917 109.5156</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="59">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">13 13 13 8 8 8 14 14 14 8 8 8 11 11 11 16 16 16 7 7 16 16 11 11 12 12 9 9 12 12 9 9 9 11 11 11 5 5 5 9 9 9 10 10 10 5 5 8 8 10 10 5 5 5 8 8 8 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">8 8 8 13 13 13 8 8 8 14 14 14 7 7 7 7 7 7 11 11 11 11 9 9 9 9 11 11 11 11 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="59">2 7 15 23 24 25 1 7 15 26 27 28 8 9 10 8 9 10 4 6 4 6 3 7 3 7 4 5 4 5 20 21 22 20 21 22 1 2 15 1 2 15 1 2 15 3 6 3 6 3 6 17 18 19 17 18 19 17 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="59">-115.2285 127.2322 7.642 60.8947 -61.6725 179.5706 67.6071 -175.1414 -53.6952 -67.933 173.0922 54.442 -116.9239 0.2644 119.1876 64.1382 -178.6734 -59.7502 -179.6921 0.3393 -0.7594 179.2719 -177.8703 1.0677 0.0063 178.9444 179.1291 -0.9008 1.2058 -178.8241 63.7686 -56.297 -176.3027 -118.5678 121.3665 1.3608 -53.5973 -173.5388 64.6357 -163.9489 76.1097 -45.7159 71.5146 -48.4268 -170.2524 178.1286 -0.7798 -67.0948 113.9967 57.5739 -121.3345 68.227 -172.4741 -52.283 -53.951 65.3479 -174.461 -178.7111 -59.4122</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.971722"
                                 y3="-1.400965"
                                 z3="-0.084451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.218079"
                                 y3="0.864435"
                                 z3="-0.009062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.632339"
                                 y3="2.314575"
                                 z3="0.037009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.036384"
                                 y3="-1.644774"
                                 z3="-0.170443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.751709"
                                 y3="-1.20873"
                                 z3="-0.502627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.121938"
                                 y3="0.530162"
                                 z3="0.045159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.103033"
                                 y3="0.010045"
                                 z3="-0.637119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.318876"
                                 y3="-0.187151"
                                 z3="0.32015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.852083"
                                 y3="1.148317"
                                 z3="-0.142707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.543538"
                                 y3="0.281943"
                                 z3="-2.06468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.101418"
                                 y3="-0.883763"
                                 z3="-0.223556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.32899"
                                 y3="1.229288"
                                 z3="0.523506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.103605"
                                 y3="-2.401688"
                                 z3="0.943942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.403503"
                                 y3="0.9271"
                                 z3="0.812351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.049019"
                                 y3="-0.187031"
                                 z3="1.391116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.489698"
                                 y3="-2.051877"
                                 z3="-1.004301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.212604"
                                 y3="-0.514309"
                                 z3="-2.426981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.136198"
                                 y3="1.214381"
                                 z3="-2.106823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.29411"
                                 y3="0.377277"
                                 z3="-2.762436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.436251"
                                 y3="1.123349"
                                 z3="1.617181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.25964"
                                 y3="2.305157"
                                 z3="0.278957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.229249"
                                 y3="0.806724"
                                 z3="0.041516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.706854"
                                 y3="-2.026742"
                                 z3="1.774731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.116281"
                                 y3="-2.734037"
                                 z3="1.280512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.627636"
                                 y3="-3.212287"
                                 z3="0.420496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.982561"
                                 y3="0.004946"
                                 z3="0.702179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.940235"
                                 y3="1.78038"
                                 z3="0.377454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.137069"
                                 y3="1.123974"
                                 z3="1.853725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                        </bondArray>
                        <formula concise="C8H14N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">188.0965999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H14N2O4/c1-8(6(13-3)14-4)5(11)10(2)7(12)9-8/h6,9H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,12,13,14,9,8,11,7,5,6,3,4,1,2/E:(3,4)(13,14)/CRV:5.3,7.3,11.1,12.1/rA:28OOO1O1NNCCC3CC3CCCHHHHHHHHHHHHHH/rB:;;;;;s5;s1s2s7;s3s6s7;s7;s4s5s6;s6;s1;s2;s8;s5;s10;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0756764 0.5062601 0.4066768</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                             dictRef="g:totaloccup"
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-81.3710 -89.3897 -77.2573</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">11.1765 -4.4239 -0.2926</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.3016 -6.7170 5.4154 11.1765 -4.4239 -0.2926</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-39.8436 -19.9647 15.0879 -25.9375 48.2080 27.6748 -3.4304 2.5759 5.2073 4.1406</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2224.7418 -977.0985 -412.4110 42.6201 52.2131 -25.5410 11.9200 68.9605 15.8791 -546.1644 -439.1823 -223.1066 2.0967 16.9523 -24.8099</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>
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                           <atom elementType="O"
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                                 x3="0.623969"
                                 y3="2.381377"
                                 z3="-0.116553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O"
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                                 y3="-1.676804"
                                 z3="-0.036111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="N"
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                                 y3="-1.141214"
                                 z3="-0.693726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="N"
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                                 x3="2.074484"
                                 y3="0.526218"
                                 z3="0.080187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="0.861837"
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                                 z3="-0.232428">
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                           <atom elementType="C"
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                           </atom>
                           <atom elementType="C"
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                                 x3="-3.357521"
                                 y3="0.88591"
                                 z3="0.928695">
                              <property dictRef="g:atomicType">
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                                 y3="-0.237188"
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                                 x3="3.057576"
                                 y3="1.651277"
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                                 id="a21"
                                 x3="3.56522"
                                 y3="2.019714"
                                 z3="-0.090358">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.066936"
                                 y3="0.464185"
                                 z3="0.677921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.735254"
                                 y3="-1.994061"
                                 z3="1.745056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.100025"
                                 y3="-2.681748"
                                 z3="1.403717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.546732"
                                 y3="-3.308374"
                                 z3="0.528507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.022259"
                                 y3="0.027821"
                                 z3="0.716996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.895854"
                                 y3="1.828549"
                                 z3="0.751573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.014495"
                                 y3="0.847303"
                                 z3="1.984024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                        </bondArray>
                        <formula concise="C8H14N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">188.0965999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H14N2O4/c1-8(6(13-3)14-4)5(11)10(2)7(12)9-8/h6,9H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,12,13,14,9,8,11,7,5,6,3,4,1,2/E:(3,4)(13,14)/CRV:5.3,7.3,11.1,12.1/rA:28OOO1O1NNCCC3CC3CCCHHHHHHHHHHHHHH/rB:;;;;;s5;s1s2s7;s3s6s7;s7;s4s5s6;s6;s1;s2;s8;s5;s10;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 2.399091 0.000000 4.615287 3.205156 0.000000 4.927487 5.825100 4.707321 0.000000 2.765211 3.692644 3.572999 2.383345 0.000000 4.468116 4.307264 2.363115 2.395469 2.247944 0.000000 2.444978 2.415737 2.529420 3.620909 1.474396 2.376210 0.000000 1.475303 1.428946 3.220603 4.567670 2.459625 3.451349 1.561789 0.000000 3.823606 3.097422 1.253770 3.559273 2.344325 1.401667 1.559511 2.579122 0.000000 3.051407 2.802360 3.134666 4.652410 2.521169 3.494396 1.542953 2.562990 2.557499 0.000000 4.007935 4.629061 3.563874 1.255328 1.384006 1.438745 2.401436 3.448565 2.360411 3.519664 0.000000 5.878827 5.517129 2.971559 2.966608 3.653055 1.463363 3.802933 4.786713 2.538387 4.816113 2.548421 0.000000 1.471212 3.446068 5.602942 5.232214 3.534860 5.159087 3.594957 2.478289 4.770419 4.463040 4.551574 6.459366 0.000000 2.975278 1.468382 4.379638 6.929511 4.885286 5.509629 3.773639 2.429354 4.384524 4.221634 5.802374 6.634726 3.535180 0.000000 2.115495 2.109453 3.352575 4.410876 2.763852 3.339178 2.218147 1.117474 2.731905 3.529126 3.405874 4.507056 2.462586 2.671822 0.000000 2.597896 4.128720 4.534745 2.732967 1.017626 3.227728 2.197282 2.851246 3.332088 2.908278 2.118567 4.582837 3.231218 5.206695 3.234032 0.000000 2.685825 3.030418 4.161909 5.111374 2.852294 4.351952 2.181994 2.756955 3.515785 1.103199 4.082870 5.744595 4.113083 4.266159 3.824007 2.856194 0.000000 3.554508 2.505202 2.899015 5.529925 3.449468 3.988156 2.170255 2.836695 2.781366 1.100743 4.333312 5.179273 4.986870 3.880428 3.795119 3.932383 1.791751 0.000000 3.979933 3.855876 3.404737 4.456905 2.732691 3.456903 2.183343 3.519582 2.806780 1.103579 3.455119 4.637624 5.326592 5.298546 4.373912 3.129166 1.800199 1.799713 0.000000 6.127880 5.556340 3.058726 3.702888 4.263999 2.121590 4.247819 4.928760 2.893985 5.398059 3.264412 1.103550 6.576030 6.493991 4.447489 5.207942 6.328606 5.630196 5.395085 0.000000 6.498050 5.889230 2.963518 3.738674 4.255502 2.117052 4.211953 5.349014 2.841608 4.927623 3.276497 1.103229 7.248535 7.088604 5.229528 5.199726 5.940964 5.164957 4.586704 1.790316 0.000000 6.343074 6.333716 4.020054 2.492997 3.906192 2.081106 4.423386 5.428586 3.402909 5.457396 2.581778 1.101820 6.788063 7.440651 5.104276 4.698276 6.292053 5.975615 5.186553 1.803739 1.806002 0.000000 2.145418 3.416673 5.821892 6.021470 4.363101 5.679540 4.176814 2.782174 5.174110 5.079874 5.286739 6.895383 1.108002 3.057433 2.547851 4.221524 4.806103 5.408587 6.035536 6.846204 7.692536 7.311056 0.000000 2.142323 4.003944 5.560451 4.467532 3.210839 4.703221 3.627144 2.784124 4.610096 4.747495 3.969410 5.901070 1.108358 4.248543 2.453188 2.934318 4.557910 5.389710 5.472267 6.007841 6.789736 6.092714 1.806488 0.000000 2.062034 4.253956 6.545434 5.816854 4.154752 6.021687 4.351971 3.382335 5.668034 4.983689 5.249503 7.359028 1.101315 4.290635 3.534856 3.606131 4.412938 5.570082 5.798489 7.558154 8.131879 7.615453 1.800820 1.803223 0.000000 2.735332 2.128556 5.274606 7.273058 5.140506 6.150138 4.200200 2.777900 5.101788 4.531343 6.209920 7.379563 3.127356 1.105899 3.125171 5.249059 4.300766 4.326649 5.634228 7.315441 7.886019 8.101051 2.607929 4.043860 3.652794 0.000000 3.959351 2.059335 4.635522 7.782741 5.725221 6.147500 4.466668 3.328262 4.904734 4.680594 6.605516 7.185021 4.616041 1.099884 3.628809 6.110011 4.784974 4.093267 5.721984 7.005618 7.510860 8.079167 4.116594 5.346469 5.315813 1.805491 0.000000 3.350418 2.134413 4.472609 6.835381 5.052499 5.442922 4.092260 2.680953 4.475914 4.868549 5.783743 6.437447 3.541003 1.110350 2.437848 5.434944 5.023574 4.622968 5.899855 6.137952 6.997875 7.211058 2.865035 4.056618 4.427977 1.814525 1.805152 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0179603 0.5102516 0.4120924</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= 166 166 166 166 166 MxSgAt= 28 MxSgA2= 28.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 6328 NPrTT= 32214 LenC2= 5939 LenP2D= 20123.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 168 RedAO= T EigKep= 2.04D-03 NBF= 168</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 166 166 166 166 166 MxSgAt= 28 MxSgA2= 28.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-722.413638817026</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.208428979500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.205209837527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.655435045740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.447006066240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.736377726461</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.080942680721</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.751934548203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015556821742</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.755354588807</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003420040605</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.755456078731</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000101489924</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.755470217933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014139202</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.755473802175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003584242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.755427828847</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000045973328</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.755427915707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000086860</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.755428030441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000114734</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.755428140665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000110224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.755428155497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014831</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.755428156080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000583</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.755428156121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.755428156113</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">-722.755428156</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">7.200814553091e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.684372939068e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.245284554082e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=103288920.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      105294 IEndB=      105294 NGot=   939524096 MDV=   838648497</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   838648497 LenY=   838619832</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  14196 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-9.91266146e-01 -5.10923396e-01 6.09298759e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="28">8 8 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000539778 -0.006817993 -0.007477499</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010356384 0.014963556 -0.001696957</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019478496 0.075018979 0.010261811</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.057259320 -0.040827573 0.002485092</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006710744 0.023226045 -0.000561544</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000125219 -0.001285690 -0.000214257</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011853294 -0.006310513 0.016722610</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003455111 0.014402969 -0.025075817</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025997672 -0.079255013 -0.009020887</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015496920 0.005818361 -0.010812471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.063038914 0.035083295 -0.002312058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001119796 -0.000725365 -0.002442269</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002416069 -0.009125165 -0.007732458</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002703150 0.007161278 -0.009773349</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003781532 -0.002856422 0.005468909</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001923411 -0.004911998 -0.000165345</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000070032 -0.003294177 0.000660050</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002913689 -0.000984295 0.001700776</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007547609 -0.000635882 -0.000807991</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000097232 0.000000992 0.000744445</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002911043 -0.002693854 -0.000318780</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002885573 -0.001219262 0.000188204</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004251165 -0.000195123 0.009813336</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004881285 -0.005079357 0.006216448</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001397614 -0.006335489 0.005735244</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006656616 -0.004967672 0.002127291</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007030520 0.000603931 0.005141575</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001076150 0.001241437 0.011145890</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.079255013</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.017957787</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">-722.772153954066</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.772165318997</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011364931</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.772165150475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000168522</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.772165367265</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000216790</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.772165372849</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005584</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.772165377913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.772165377978</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">-722.772165377973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</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">-722.772165378</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.195169753246e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.671474960999e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.239098353927e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=103288920.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      105294 IEndB=      105294 NGot=   939524096 MDV=   838648497</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   838648497 LenY=   838619832</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  14196 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="168">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168</array>
                     <array dataType="xsd:string" dictRef="x:label" size="168">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="168">-18.784805 -18.782164 -18.755855 -18.749821 -14.055958 -14.036804 -10.040141 -10.017374 -10.017063 -9.977773 -9.956508 -9.948489 -9.934466 -9.893135 -0.991073 -0.981033 -0.959911 -0.928231 -0.899574 -0.842575 -0.727496 -0.676861 -0.662615 -0.633713 -0.612985 -0.583833 -0.552853 -0.534043 -0.480484 -0.472380 -0.461142 -0.448301 -0.435783 -0.425734 -0.401444 -0.394769 -0.392901 -0.386814 -0.379019 -0.376031 -0.368846 -0.355269 -0.354971 -0.346691 -0.333713 -0.328852 -0.292977 -0.287128 -0.245705 -0.239225 -0.236259 -0.228435 -0.226347 -0.214286 -0.058382 0.003268 0.027435 0.041004 0.062650 0.073981 0.084729 0.094415 0.098104 0.103893 0.111444 0.116850 0.129042 0.139486 0.145150 0.154462 0.155981 0.165561 0.168430 0.174291 0.174971 0.182225 0.185828 0.191691 0.201904 0.212381 0.217084 0.227736 0.232791 0.246521 0.252710 0.263449 0.264546 0.269247 0.283347 0.296712 0.300907 0.315111 0.327883 0.334985 0.345097 0.367654 0.372668 0.380789 0.397716 0.418234 0.433505 0.450871 0.472993 0.484240 0.489055 0.509070 0.517357 0.530837 0.565785 0.591230 0.607080 0.664888 0.667125 0.703851 0.720345 0.736200 0.777075 0.792362 0.799360 0.833247 0.841231 0.851642 0.861036 0.866123 0.897710 0.913255 0.919200 0.928305 0.937335 0.951794 0.987163 0.989804 1.005524 1.041977 1.051616 1.061763 1.063462 1.077605 1.100856 1.111971 1.125738 1.151390 1.152450 1.174905 1.200609 1.270906 1.316641 1.322958 1.404487 1.493072 1.646979 1.667808 1.725970 1.796247 22.355134 22.418180 22.494917 22.512728 22.536253 22.561290 22.618984 22.647123 31.455666 31.523343 41.508621 41.534202 41.544227 41.558543</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="168">29.117873 29.116684 29.117046 29.117761 22.044375 22.044418 15.958998 15.960660 15.955923 15.957657 15.958633 15.958405 15.957599 15.955645 2.195918 2.383422 2.628299 2.645894 2.316735 2.036576 1.729898 1.571406 1.586445 1.640560 1.618027 1.790030 1.615722 1.633355 1.456151 1.389268 1.377579 1.696992 1.469517 1.354638 1.169800 1.242287 1.364821 1.756038 1.181304 2.067665 1.560334 1.849425 1.446498 1.352264 1.289760 1.513283 2.090974 2.103764 2.209351 2.190913 2.266381 2.007824 2.303366 2.434328 2.257610 2.291684 1.838440 1.983960 1.489505 1.433207 1.563624 1.441902 1.469546 1.920183 1.392534 1.514862 1.207909 1.538891 1.346844 1.348650 1.499583 1.204556 1.607692 1.363082 1.410082 1.455773 1.582725 1.280402 1.698500 1.772895 1.731613 1.512858 1.460440 1.694565 1.463345 2.134178 1.667401 1.850733 1.563650 2.182699 1.885190 2.138628 1.585139 1.719291 1.731307 1.882541 2.003782 3.289842 2.333224 1.998359 1.799558 1.932615 2.037455 2.951277 1.996578 2.754581 2.175223 2.673122 2.335473 2.031069 2.234885 2.290773 2.403704 2.595529 2.589596 2.642120 2.676396 2.674697 2.650301 2.672837 2.949486 2.852849 2.863461 2.977842 2.899987 2.913399 2.836361 2.926448 2.795634 2.731646 2.716689 2.979098 2.884581 2.515415 2.613660 2.654864 2.568857 2.683146 2.604845 2.631065 2.725972 2.724618 2.691603 2.686865 2.989697 3.119887 2.946648 3.243048 3.798495 4.147817 5.141136 5.292101 5.228664 5.148143 57.397547 57.398815 57.390526 57.394039 57.393327 57.401464 57.405135 57.386282 80.072794 80.076039 105.844321 105.846138 105.847407 105.841526</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.195169753246D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3386.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Jan  3 16:42:50 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">O O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.256379 -0.241431 -0.157527 -0.200591 -0.436007 -0.219232 0.201558 -0.026561 0.142972 -0.739548 0.173941 -0.606584 -0.530195 -0.507548 0.225681 0.321660 0.245265 0.275813 0.228069 0.241963 0.256329 0.254627 0.211935 0.229762 0.238793 0.226516 0.240510 0.206210</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="49">-14.03680 -10.04014 -10.01737 -10.01706 -9.97777 -9.95651 -9.94849 -9.93447 -9.89314 -0.99107 -0.98103 -0.95991 -0.92823 -0.89957 -0.84257 -0.72750 -0.67686 -0.66261 -0.63371 -0.61298 -0.58383 -0.55285 -0.53404 -0.48048 -0.47238 -0.46114 -0.44830 -0.43578 -0.42573 -0.40144 -0.39477 -0.39290 -0.38681 -0.37902 -0.37603 -0.36885 -0.35527 -0.35497 -0.34669 -0.33371 -0.32885 -0.29298 -0.28713 -0.24570 -0.23922 -0.23626 -0.22843 -0.22635 -0.21429</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="168">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="168">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="168">1.13240 0.85936 0.94379 0.91203 1.28556 1.00535 1.11630 0.45940 0.21264 0.34963 1.13237 0.85934 0.94628 0.90724 1.04910 1.16061 1.21116 0.22864 0.35626 0.38124 1.13254 0.85913 0.97875 0.84930 1.27592 1.04436 1.05140 0.42635 0.21002 0.37298 1.13252 0.85919 0.97543 0.84510 1.11116 1.17695 1.09312 0.30684 0.35021 0.39612 1.15910 0.83117 0.81474 0.74076 0.97214 0.98677 1.17112 0.13221 0.18822 0.43142 1.15921 0.83102 0.82856 0.68468 0.99256 0.97221 1.12174 0.09830 0.10212 0.39791 1.17439 0.81382 0.73319 0.54946 0.86088 0.78886 0.90628 -0.01133 -0.05112 0.03971 1.17460 0.81394 0.75990 0.53424 0.80932 0.71064 0.94674 0.03816 0.02086 0.17915 1.17453 0.81399 0.78548 0.28147 0.84533 0.88190 0.75888 0.08031 0.08197 0.15775 1.17422 0.81426 0.72533 0.71149 0.93194 0.95105 0.83608 0.19582 0.23731 0.12725 1.17448 0.81442 0.79192 0.11828 0.86479 0.84479 0.78994 0.10997 0.14701 0.16510 1.17422 0.81444 0.73527 0.69664 0.82455 0.93783 0.93842 0.12784 0.16021 0.19585 1.17437 0.81432 0.74857 0.67744 0.95797 0.85129 0.81897 0.20383 0.15171 0.13152 1.17436 0.81431 0.74947 0.67079 0.80206 0.97787 0.85213 0.10761 0.21927 0.13679 0.51411 0.28192 0.48388 0.17669 0.50742 0.25238 0.50426 0.22494 0.50924 0.26814 0.50922 0.24640 0.50847 0.24182 0.50434 0.23311 0.51411 0.26984 0.51204 0.26537 0.51278 0.24391 0.51187 0.25758 0.51304 0.24284 0.51207 0.28744</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="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">O O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.276469 -0.232270 -0.200761 -0.246640 -0.427653 -0.188310 0.195861 0.012452 0.138401 -0.704750 0.179293 -0.605260 -0.529992 -0.504667 0.203969 0.339430 0.240203 0.270805 0.222611 0.244378 0.249712 0.262552 0.216053 0.222594 0.243312 0.230543 0.244119 0.200482</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.14320633e+00 -6.57081872e-01 7.79081276e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.9057 -1.6701 1.9802</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.8928</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-81.5163 -90.5311 -77.5326</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">11.2311 -5.5992 -0.1514</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.6770 -7.3378 5.6607 11.2311 -5.5992 -0.1514</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-45.0538 -27.8801 21.7035 -28.4908 47.8817 32.4833 -4.3257 3.4797 11.2871 5.1971</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2156.6156 -1000.7790 -465.5481 37.2484 29.9517 -24.3572 22.3262 61.9842 24.2595 -540.8682 -436.2655 -232.1123 9.8843 7.6262 -20.3512</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">-722.7721654</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.69E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.467E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.2468391,-5.4554661,4.2086269,8.3500161,-4.1629009,-0.1125568</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H14N2O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.1432063 -0.6570819 0.7790813</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.91354909"
                        y3="-1.47340125"
                        z3="-0.16714996">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000041205 0.000041989 0.000015018</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000014700 0.000028850 -0.000014224</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000007577 0.000008890 -0.000000013</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000013839 0.000004667 -0.000005294</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000014159 -0.000005501 -0.000018640</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000008552 -0.000001792 -0.000002776</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000002006 0.000008151 0.000023657</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000016701 -0.000078330 -0.000008472</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000001448 -0.000012796 -0.000008738</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000003194 0.000004010 -0.000008402</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000027852 -0.000001506 0.000011576</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000009110 -0.000019577 0.000024730</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000007850 -0.000009770 0.000001994</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000010960 0.000009842 0.000006951</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000009591 0.000009132 0.000004424</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000005669 -0.000008015 0.000005579</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000004436 -0.000002484 0.000002573</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000002946 -0.000000604 -0.000000973</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000000413 -0.000006315 0.000001093</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000009519 -0.000005479 -0.000016171</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000013510 -0.000007617 -0.000020612</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000006561 0.000011699 -0.000013051</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000002701 0.000007533 0.000007336</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000000050 0.000003684 0.000001555</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000009544 0.000005796 0.000006945</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000002581 0.000006248 0.000001471</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000003822 0.000004729 0.000001190</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000003404 0.000004566 0.000001274</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.21585283"
                        y3="0.90030654"
                        z3="0.00536831"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.62396914"
                        y3="2.38137681"
                        z3="-0.11655315"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.00799366"
                        y3="-1.67680353"
                        z3="-0.03611145"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.78065924"
                        y3="-1.14121361"
                        z3="-0.69372599"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.07448361"
                        y3="0.52621807"
                        z3="0.08018654"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.09282108"
                        y3="0.04435427"
                        z3="-0.76655482"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.30160004"
                        y3="-0.1811528"
                        z3="0.19634991"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.86183686"
                        y3="1.15584428"
                        z3="-0.23242804"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.56981746"
                        y3="0.36482403"
                        z3="-2.19850333"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.05049805"
                        y3="-0.883274"
                        z3="-0.20746478"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.26085371"
                        y3="1.21078406"
                        z3="0.59528545"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.07676443"
                        y3="-2.40899377"
                        z3="0.95645643"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.35752063"
                        y3="0.88591026"
                        z3="0.92869527"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.95560126"
                        y3="-0.23718836"
                        z3="1.25743139"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.4775204"
                        y3="-2.06555216"
                        z3="-0.99250393"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.26123605"
                        y3="-0.41968827"
                        z3="-2.54997033"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.10013043"
                        y3="1.32939504"
                        z3="-2.19624146"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.29496367"
                        y3="0.42228699"
                        z3="-2.88168534"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.05757556"
                        y3="1.65127674"
                        z3="1.58647957"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.56521958"
                        y3="2.0197142"
                        z3="-0.09035777"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.06693586"
                        y3="0.46418524"
                        z3="0.67792111"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.73525419"
                        y3="-1.99406077"
                        z3="1.74505614"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.10002516"
                        y3="-2.68174807"
                        z3="1.40371704"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.5467317"
                        y3="-3.30837377"
                        z3="0.52850697"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.02225942"
                        y3="0.02782066"
                        z3="0.71699648"/>
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                        id="a27"
                        x3="-3.89585426"
                        y3="1.82854939"
                        z3="0.75157328"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.0144953"
                        y3="0.84730279"
                        z3="1.98402446"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">188.0965999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H14N2O4/c1-8(6(13-3)14-4)5(11)10(2)7(12)9-8/h6,9H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,12,13,14,9,8,11,7,5,6,3,4,1,2/E:(3,4)(13,14)/CRV:5.3,7.3,11.1,12.1/rA:28OOO1O1NNCCC3CC3CCCHHHHHHHHHHHHHH/rB:;;;;;s5;s1s2s7;s3s6s7;s7;s4s5s6;s6;s1;s2;s8;s5;s10;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000231212</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">78</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H14N2O4)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.91355"
                        y3="-1.4734"
                        z3="-0.16715"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.21585"
                        y3="0.90031"
                        z3="0.00537"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.62397"
                        y3="2.38138"
                        z3="-0.11655"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.00799"
                        y3="-1.6768"
                        z3="-0.03611"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.78066"
                        y3="-1.14121"
                        z3="-0.69373"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.07448"
                        y3="0.52622"
                        z3="0.08019"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.09282"
                        y3="0.04435"
                        z3="-0.76656"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.3016"
                        y3="-0.18115"
                        z3="0.19635"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.86184"
                        y3="1.15584"
                        z3="-0.23243"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.56982"
                        y3="0.36482"
                        z3="-2.1985"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.0505"
                        y3="-0.88327"
                        z3="-0.20747"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.26085"
                        y3="1.21078"
                        z3="0.59529"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.07676"
                        y3="-2.40899"
                        z3="0.95646"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.35752"
                        y3="0.88591"
                        z3="0.9287"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.9556"
                        y3="-0.23719"
                        z3="1.25743"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.47752"
                        y3="-2.06555"
                        z3="-0.9925"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.26124"
                        y3="-0.41969"
                        z3="-2.54997"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.10013"
                        y3="1.3294"
                        z3="-2.19624"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.29496"
                        y3="0.42229"
                        z3="-2.88169"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.05758"
                        y3="1.65128"
                        z3="1.58648"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.56522"
                        y3="2.01971"
                        z3="-0.09036"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.06694"
                        y3="0.46419"
                        z3="0.67792"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.73525"
                        y3="-1.99406"
                        z3="1.74506"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.10003"
                        y3="-2.68175"
                        z3="1.40372"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.54673"
                        y3="-3.30837"
                        z3="0.52851"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.02226"
                        y3="0.02782"
                        z3="0.7170"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.89585"
                        y3="1.82855"
                        z3="0.75157"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.0145"
                        y3="0.8473"
                        z3="1.98402"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
               </bondArray>
               <formula concise="C8H14N2O4"/>
               <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/C8H14N2O4/c1-8(6(13-3)14-4)5(11)10(2)7(12)9-8/h6,9H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,12,13,14,9,8,11,7,5,6,3,4,1,2/E:(3,4)(13,14)/CRV:5.3,7.3,11.1,12.1/rA:28OOO1O1NNCCC3CC3CCCHHHHHHHHHHHHHH/rB:;;;;;s5;s1s2s7;s3s6s7;s7;s4s5s6;s6;s1;s2;s8;s5;s10;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31922.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=000231212-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000231212</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">16 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000319 0.000067 0.038940 0.012202</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">-4.840687e-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">990.0874307457</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">168</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">392</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">168</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">54</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.913549"
                                 y3="-1.473401"
                                 z3="-0.16715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.215853"
                                 y3="0.900307"
                                 z3="0.005368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.623969"
                                 y3="2.381377"
                                 z3="-0.116553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.007994"
                                 y3="-1.676804"
                                 z3="-0.036111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.780659"
                                 y3="-1.141214"
                                 z3="-0.693726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.074484"
                                 y3="0.526218"
                                 z3="0.080187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.092821"
                                 y3="0.044354"
                                 z3="-0.766555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.3016"
                                 y3="-0.181153"
                                 z3="0.19635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.861837"
                                 y3="1.155844"
                                 z3="-0.232428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.569817"
                                 y3="0.364824"
                                 z3="-2.198503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.050498"
                                 y3="-0.883274"
                                 z3="-0.207465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.260854"
                                 y3="1.210784"
                                 z3="0.595285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.076764"
                                 y3="-2.408994"
                                 z3="0.956456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.357521"
                                 y3="0.88591"
                                 z3="0.928695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.955601"
                                 y3="-0.237188"
                                 z3="1.257431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.47752"
                                 y3="-2.065552"
                                 z3="-0.992504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.261236"
                                 y3="-0.419688"
                                 z3="-2.54997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.10013"
                                 y3="1.329395"
                                 z3="-2.196241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.294964"
                                 y3="0.422287"
                                 z3="-2.881685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.057576"
                                 y3="1.651277"
                                 z3="1.58648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.56522"
                                 y3="2.019714"
                                 z3="-0.090358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.066936"
                                 y3="0.464185"
                                 z3="0.677921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.735254"
                                 y3="-1.994061"
                                 z3="1.745056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.100025"
                                 y3="-2.681748"
                                 z3="1.403717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.546732"
                                 y3="-3.308374"
                                 z3="0.528507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.022259"
                                 y3="0.027821"
                                 z3="0.716996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.895854"
                                 y3="1.828549"
                                 z3="0.751573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.014495"
                                 y3="0.847303"
                                 z3="1.984024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                        </bondArray>
                        <formula concise="C8H14N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">188.0965999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H14N2O4/c1-8(6(13-3)14-4)5(11)10(2)7(12)9-8/h6,9H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,12,13,14,9,8,11,7,5,6,3,4,1,2/E:(3,4)(13,14)/CRV:5.3,7.3,11.1,12.1/rA:28OOO1O1NNCCC3CC3CCCHHHHHHHHHHHHHH/rB:;;;;;s5;s1s2s7;s3s6s7;s7;s4s5s6;s6;s1;s2;s8;s5;s10;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 2.399091 0.000000 4.615287 3.205156 0.000000 4.927487 5.825101 4.707322 0.000000 2.765210 3.692645 3.573000 2.383345 0.000000 4.468116 4.307265 2.363116 2.395469 2.247944 0.000000 2.444978 2.415737 2.529420 3.620910 1.474396 2.376210 0.000000 1.475303 1.428947 3.220603 4.567670 2.459625 3.451349 1.561789 0.000000 3.823605 3.097422 1.253770 3.559273 2.344325 1.401667 1.559511 2.579122 0.000000 3.051407 2.802360 3.134665 4.652410 2.521168 3.494396 1.542952 2.562990 2.557498 0.000000 4.007935 4.629061 3.563874 1.255329 1.384006 1.438745 2.401435 3.448565 2.360411 3.519664 0.000000 5.878827 5.517129 2.971559 2.966608 3.653055 1.463363 3.802933 4.786713 2.538387 4.816113 2.548421 0.000000 1.471212 3.446068 5.602942 5.232213 3.534860 5.159087 3.594957 2.478289 4.770418 4.463040 4.551574 6.459366 0.000000 2.975278 1.468382 4.379638 6.929512 4.885286 5.509630 3.773640 2.429355 4.384524 4.221634 5.802374 6.634726 3.535181 0.000000 2.115495 2.109453 3.352575 4.410876 2.763852 3.339178 2.218147 1.117474 2.731904 3.529126 3.405874 4.507056 2.462587 2.671823 0.000000 2.597896 4.128720 4.534745 2.732967 1.017626 3.227729 2.197281 2.851246 3.332088 2.908277 2.118567 4.582838 3.231217 5.206695 3.234031 0.000000 2.685825 3.030418 4.161908 5.111375 2.852293 4.351953 2.181994 2.756955 3.515785 1.103199 4.082870 5.744594 4.113082 4.266158 3.824006 2.856193 0.000000 3.554508 2.505202 2.899015 5.529926 3.449468 3.988156 2.170254 2.836695 2.781366 1.100743 4.333312 5.179273 4.986869 3.880428 3.795118 3.932382 1.791751 0.000000 3.979933 3.855876 3.404737 4.456905 2.732691 3.456903 2.183343 3.519582 2.806780 1.103579 3.455118 4.637623 5.326591 5.298546 4.373911 3.129165 1.800199 1.799713 0.000000 6.127880 5.556341 3.058727 3.702888 4.264000 2.121590 4.247820 4.928760 2.893985 5.398059 3.264413 1.103550 6.576031 6.493992 4.447490 5.207943 6.328606 5.630196 5.395085 0.000000 6.498050 5.889231 2.963519 3.738675 4.255502 2.117052 4.211954 5.349014 2.841608 4.927623 3.276498 1.103228 7.248535 7.088605 5.229528 5.199727 5.940964 5.164956 4.586704 1.790317 0.000000 6.343074 6.333717 4.020054 2.492997 3.906192 2.081105 4.423386 5.428586 3.402909 5.457396 2.581778 1.101820 6.788062 7.440652 5.104276 4.698276 6.292053 5.975614 5.186552 1.803739 1.806002 0.000000 2.145418 3.416674 5.821892 6.021470 4.363101 5.679540 4.176814 2.782174 5.174109 5.079873 5.286739 6.895384 1.108002 3.057433 2.547851 4.221524 4.806103 5.408587 6.035536 6.846204 7.692536 7.311056 0.000000 2.142323 4.003944 5.560451 4.467531 3.210839 4.703221 3.627144 2.784123 4.610096 4.747495 3.969409 5.901071 1.108357 4.248543 2.453188 2.934318 4.557910 5.389709 5.472266 6.007841 6.789736 6.092714 1.806488 0.000000 2.062034 4.253957 6.545435 5.816854 4.154752 6.021688 4.351971 3.382335 5.668034 4.983689 5.249504 7.359029 1.101315 4.290635 3.534857 3.606131 4.412939 5.570082 5.798489 7.558155 8.131880 7.615453 1.800819 1.803223 0.000000 2.735332 2.128556 5.274606 7.273058 5.140506 6.150138 4.200200 2.777900 5.101787 4.531342 6.209919 7.379563 3.127357 1.105898 3.125171 5.249058 4.300765 4.326648 5.634228 7.315441 7.886019 8.101050 2.607929 4.043860 3.652794 0.000000 3.959351 2.059334 4.635522 7.782741 5.725221 6.147500 4.466668 3.328262 4.904734 4.680594 6.605516 7.185021 4.616041 1.099883 3.628808 6.110010 4.784973 4.093267 5.721983 7.005618 7.510860 8.079167 4.116594 5.346469 5.315813 1.805490 0.000000 3.350418 2.134413 4.472609 6.835381 5.052498 5.442922 4.092260 2.680953 4.475914 4.868549 5.783742 6.437447 3.541003 1.110350 2.437848 5.434944 5.023573 4.622967 5.899854 6.137953 6.997875 7.211057 2.865036 4.056618 4.427977 1.814524 1.805152 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H14N2O4</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.045187"
                                 y3="1.200809"
                                 z3="0.286622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.09455"
                                 y3="-1.180164"
                                 z3="-0.003498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.893125"
                                 y3="-2.331449"
                                 z3="-0.149667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.802313"
                                 y3="1.971326"
                                 z3="-0.147172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.699485"
                                 y3="1.152398"
                                 z3="0.619515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.112249"
                                 y3="-0.315221"
                                 z3="-0.330983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.030291"
                                 y3="-0.127328"
                                 z3="0.67926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.321127"
                                 y3="0.006879"
                                 z3="-0.1896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.001576"
                                 y3="-1.094174"
                                 z3="0.02159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.367326"
                                 y3="-0.571928"
                                 z3="2.117815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.952809"
                                 y3="1.06601"
                                 z3="0.038834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.327968"
                                 y3="-0.832978"
                                 z3="-0.95978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.389236"
                                 y3="2.167062"
                                 z3="-0.768105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.292736"
                                 y3="-1.249745"
                                 z3="-0.849462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.058717"
                                 y3="0.155462"
                                 z3="-1.265617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.317715"
                                 y3="2.019827"
                                 z3="0.990162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.11488"
                                 y3="0.109768"
                                 z3="2.557704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.78659"
                                 y3="-1.589408"
                                 z3="2.093594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.544276"
                                 y3="-0.564599"
                                 z3="2.739758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.105627"
                                 y3="-1.243294"
                                 z3="-1.959794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.767235"
                                 y3="-1.635368"
                                 z3="-0.343073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.038772"
                                 y3="0.00401"
                                 z3="-1.050428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.051488"
                                 y3="1.719906"
                                 z3="-1.535661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.482427"
                                 y3="2.571776"
                                 z3="-1.260407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.924582"
                                 y3="2.984166"
                                 z3="-0.259537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.031776"
                                 y3="-0.484957"
                                 z3="-0.546262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.709795"
                                 y3="-2.25542"
                                 z3="-0.693184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.030943"
                                 y3="-1.119083"
                                 z3="-1.920568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                        </bondArray>
                        <formula concise="C8H14N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">188.0965999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H14N2O4/c1-8(6(13-3)14-4)5(11)10(2)7(12)9-8/h6,9H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,12,13,14,9,8,11,7,5,6,3,4,1,2/E:(3,4)(13,14)/CRV:5.3,7.3,11.1,12.1/rA:28OOO1O1NNCCC3CC3CCCHHHHHHHHHHHHHH/rB:;;;;;s5;s1s2s7;s3s6s7;s7;s4s5s6;s6;s1;s2;s8;s5;s10;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0179603 0.5102516 0.4120924</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 6328 NPrTT= 32214 LenC2= 5939 LenP2D= 20123.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 168 RedAO= T EigKep= 2.04D-03 NBF= 168</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 166 166 166 166 166 MxSgAt= 28 MxSgA2= 28.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-722.424949660685</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.111476164785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.313473495900</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.650933301570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.539457136784</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.759620842483</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.108687540913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.767573065789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007952223306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.771827808762</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004254742973</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.772156040530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000328231768</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.772195800963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039760432</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.772200779356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004978393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.772111538071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000089241285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.772110952050</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000586021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.772111907736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000955686</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.772111954239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000046502</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.772111996085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000041846</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.772111997436</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001351</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.772111997496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.772111997553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.772111997535</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000018</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">-722.772111998</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">7.195172605099e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.671475518492e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.239098715239e+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=103289200.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      105574 IEndB=      105574 NGot=   939524096 MDV=   838648217</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   838648217 LenY=   838619552</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  14196 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    28.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     29 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523644 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=103191930.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 0 Test12= 7.08D-15 1.15D-09 XBig12= 1.65D+02 4.88D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 84 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 1 Test12= 7.08D-15 1.15D-09 XBig12= 6.44D+01 1.67D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 2 Test12= 7.08D-15 1.15D-09 XBig12= 2.18D-01 4.08D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 3 Test12= 7.08D-15 1.15D-09 XBig12= 1.09D-04 8.54D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">53 vectors produced by pass 4 Test12= 7.08D-15 1.15D-09 XBig12= 1.20D-08 1.88D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 7.08D-15 1.15D-09 XBig12= 1.01D-12 1.52D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.08D-15 1.15D-09 XBig12= 4.16D-16 1.63D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 395 with 87 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 112.09 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">129.132 7.098 119.621 -6.947 0.648 87.514</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">197.481 31.803 231.771 -19.380 1.065 138.616</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">PT1362.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Jan  3 16:48:42 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="54">-18.78478 -18.78214 -18.75585 -18.74982 -14.05594 -14.03683 -10.04014 -10.01736 -10.01706 -9.97777 -9.95650 -9.94848 -9.93446 -9.89314 -0.99107 -0.98102 -0.95991 -0.92822 -0.89957 -0.84257 -0.72749 -0.67686 -0.66261 -0.63371 -0.61299 -0.58383 -0.55285 -0.53404 -0.48048 -0.47237 -0.46113 -0.44830 -0.43578 -0.42573 -0.40144 -0.39477 -0.39290 -0.38681 -0.37902 -0.37603 -0.36885 -0.35527 -0.35497 -0.34669 -0.33371 -0.32885 -0.29297 -0.28712 -0.24569 -0.23922 -0.23625 -0.22844 -0.22634 -0.21428</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="114">-0.05838 0.00327 0.02745 0.04100 0.06265 0.07399 0.08473 0.09440 0.09810 0.10389 0.11145 0.11686 0.12905 0.13949 0.14516 0.15446 0.15599 0.16558 0.16842 0.17431 0.17498 0.18223 0.18584 0.19169 0.20191 0.21240 0.21711 0.22775 0.23281 0.24651 0.25275 0.26345 0.26455 0.26925 0.28336 0.29671 0.30091 0.31512 0.32790 0.33500 0.34511 0.36764 0.37270 0.38079 0.39773 0.41825 0.43351 0.45089 0.47308 0.48426 0.48908 0.50911 0.51736 0.53087 0.56580 0.59123 0.60710 0.66490 0.66714 0.70385 0.72036 0.73621 0.77708 0.79236 0.79934 0.83326 0.84123 0.85163 0.86105 0.86612 0.89772 0.91323 0.91920 0.92835 0.93737 0.95182 0.98717 0.98980 1.00551 1.04197 1.05162 1.06176 1.06347 1.07760 1.10085 1.11198 1.12574 1.15141 1.15247 1.17492 1.20058 1.27090 1.31665 1.32297 1.40449 1.49309 1.64699 1.66784 1.72603 1.79629 22.35514 22.41819 22.49492 22.51274 22.53626 22.56130 22.61898 22.64712 31.45567 31.52333 41.50864 41.53421 41.54425 41.55855</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="28">O O 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="28">-0.276561 -0.232345 -0.200789 -0.246728 -0.427748 -0.188437 0.195868 0.012908 0.138426 -0.704832 0.179582 -0.605253 -0.530007 -0.504789 0.203961 0.339416 0.240199 0.270794 0.222610 0.244374 0.249703 0.262553 0.216036 0.222593 0.243300 0.230541 0.244147 0.200479</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">-0.276561 -0.232345 -0.200789 -0.246728 -0.088332 -0.188437 0.195868 0.216868 0.138426 0.028771 0.179582 0.151377 0.151922 0.170378</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.26069557e+00 5.60677463e-01 -6.64755812e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.29131537e+02 7.09802289e+00 1.19621113e+02 -6.94719890e+00 6.47987928e-01 8.75137096e+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">-15.1774 -10.5884 -2.1430 -0.0007 -0.0002 0.0002 35.7660 47.1434 72.5737</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="78">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="78">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="78">35.7280 46.8213 72.5480 78.0837 101.3646 113.1624 138.0174 159.4856 181.3346 197.0796 211.9007 214.5359 252.2578 261.3922 278.7554 303.3194 334.0539 347.1236 370.1633 455.3522 507.4267 527.3804 584.0411 650.4486 676.6616 693.9296 715.9013 739.2605 860.4432 884.8489 925.7979 942.5900 974.7587 1000.9790 1026.9237 1063.6552 1106.7556 1111.5353 1131.3187 1132.4853 1139.9763 1162.7823 1173.9133 1188.3498 1222.4690 1265.2473 1313.6662 1338.3298 1358.8532 1365.7480 1383.7007 1429.4401 1435.2920 1438.2464 1457.7545 1461.0305 1464.1476 1471.4872 1472.5872 1474.3191 1481.9001 1486.3505 1652.3931 1714.8354 2901.7168 2947.4194 2952.1483 2999.5457 3003.9196 3035.7026 3046.3897 3089.3498 3104.0355 3109.9585 3118.5073 3123.6439 3127.7457 3616.5463</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="78">3.3111 4.1473 2.8811 3.2475 1.2354 2.1842 1.4233 3.6090 2.8925 1.3845 2.3836 1.0711 3.5748 3.3401 5.3305 3.9881 3.8513 4.7730 6.8700 4.3788 2.8870 1.3960 10.3973 3.7918 7.0640 7.4297 7.2750 4.2723 5.1610 4.0696 5.5439 2.1488 1.8427 7.1477 2.4448 3.8134 1.2493 1.2861 1.3109 2.5868 1.3458 2.6632 2.6019 2.9852 2.8904 3.8993 1.4143 1.2887 1.6209 3.4784 1.2735 1.1457 1.1355 1.3108 1.0531 1.0581 1.0529 1.0538 1.0448 1.0592 1.0526 1.0664 11.2584 9.9795 1.0835 1.0355 1.0339 1.0330 1.0349 1.1038 1.0988 1.1021 1.1016 1.0992 1.1017 1.0999 1.1000 1.0799</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="78">0.0025 0.0054 0.0089 0.0117 0.0075 0.0165 0.0160 0.0541 0.0560 0.0317 0.0631 0.0290 0.1340 0.1345 0.2440 0.2162 0.2532 0.3389 0.5546 0.5349 0.4380 0.2288 2.0896 0.9452 1.9057 2.1079 2.1968 1.3757 2.2513 1.8773 2.7996 1.1248 1.0316 4.2195 1.5190 2.5420 0.9016 0.9362 0.9885 1.9547 1.0304 2.1215 2.1126 2.4838 2.5450 3.6778 1.4380 1.3599 1.7634 3.8227 1.4366 1.3792 1.3782 1.5976 1.3185 1.3308 1.3299 1.3443 1.3348 1.3565 1.3620 1.3881 18.1114 17.2904 5.3753 5.3003 5.3091 5.4759 5.5022 5.9931 6.0082 6.1975 6.2537 6.2639 6.3124 6.3228 6.3404 8.3220</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="78">1.7787 1.4654 5.0801 4.3487 0.7175 1.7431 0.9741 8.9567 4.5848 1.7135 7.5400 0.9269 2.9824 5.8967 2.8323 3.0982 3.7361 1.4219 27.7949 8.8249 72.3091 91.0567 9.3400 3.6788 11.1595 12.8873 13.5862 8.0203 35.7910 7.2696 14.0978 59.4752 10.6559 153.1199 82.3194 137.4484 0.2066 3.8199 0.0723 32.9404 10.0462 27.4925 8.0927 5.4346 14.4554 110.9418 42.2729 26.1356 9.5667 117.7362 24.5590 3.0159 9.7290 88.5602 5.6874 17.5972 8.5796 15.1853 19.4872 12.9779 12.5087 13.6427 572.5704 234.3154 45.3198 22.5638 102.8435 33.1033 13.6165 49.8874 50.9912 19.4690 18.1182 23.4745 0.8713 18.9907 4.5448 54.8361</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="28">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</array>
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