<?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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000129795</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.5867"
                        y3="0.3284"
                        z3="1.7085"/>
                  <atom elementType="O" id="a2" x3="2.6362" y3="2.7701" z3="0.3763"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.2252"
                        y3="2.6149"
                        z3="-1.3944"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.6997"
                        y3="-2.5978"
                        z3="-1.2445"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.4999"
                        y3="-2.3921"
                        z3="1.0062"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.3057"
                        y3="0.7701"
                        z3="-0.1773"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-6.1648"
                        y3="-1.2099"
                        z3="-0.1115"/>
                  <atom elementType="C" id="a8" x3="0.9122" y3="1.1306" z3="0.5110"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.8151"
                        y3="-0.0774"
                        z3="0.7891"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.5781"
                        y3="0.0431"
                        z3="-0.4830"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.3408"
                        y3="-0.8174"
                        z3="-0.4476"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.8800"
                        y3="-0.3774"
                        z3="0.1986"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.4638"
                        y3="0.3958"
                        z3="0.4885"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.5855"
                        y3="2.2252"
                        z3="-0.2912"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.9515"
                        y3="-0.7983"
                        z3="-0.8089"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.2161"
                        y3="-2.0079"
                        z3="-0.1198"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.6219"
                        y3="1.5785"
                        z3="1.4700"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.2668"
                        y3="-0.7931"
                        z3="1.4161"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.6752"
                        y3="0.2496"
                        z3="1.3879"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.3001"
                        y3="0.7670"
                        z3="-1.1938"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.7617"
                        y3="0.9144"
                        z3="-1.1231"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.2181"
                        y3="-0.7713"
                        z3="-1.1238"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.9340"
                        y3="-0.1299"
                        z3="-1.0606"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.4980"
                        y3="-1.1832"
                        z3="-1.0443"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.2496"
                        y3="0.4528"
                        z3="0.8144"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.6762"
                        y3="-1.2085"
                        z3="0.8866"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.1824"
                        y3="0.0329"
                        z3="-1.4840"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.5884"
                        y3="-1.6333"
                        z3="-1.4174"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.8861"
                        y3="-1.4374"
                        z3="-0.7946"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.5265"
                        y3="-0.4306"
                        z3="0.4370"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.0615"
                        y3="3.4897"
                        z3="-0.1370"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.2821"
                        y3="-3.3592"
                        z3="-1.0360"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a31" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a32" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
               </bondArray>
               <formula concise="C 9 H 16 N 2 O 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.10669999999988</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/C9H16N2O5/c10-5-1-2-7(12)11-6(9(15)16)3-4-8(13)14/h6,11,13,15H,1-5,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,9,11,15,8,13,16,14,7,6,1,4,5,2,3/CRV:7.3,8.3,9.3,12.1,14.1,16.1/rA:32O1OO1OO1NNCCCCCC3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;;s9;s10;s1s6s10;s2s3s8;s7s12;s4s5s11;s8;s9;s9;s6;s10;s10;s11;s11;s12;s12;s15;s15;s7;s7;s2;s4;/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-1285.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=000129795.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) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000129795</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="31">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 2 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 11 11 11 12 12 12 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">13 14 31 14 16 32 16 8 13 20 15 29 30 9 14 17 11 18 19 12 13 21 22 16 23 24 15 25 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.228 1.3588 0.9809 1.2242 1.359 0.981 1.2231 1.4446 1.3873 1.0165 1.4587 1.0191 1.0193 1.5336 1.5149 1.0975 1.5341 1.0982 1.0978 1.5285 1.5198 1.0966 1.097 1.5136 1.0956 1.0955 1.5298 1.0977 1.098 1.0954 1.0951</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="53">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">14 16 8 8 13 15 15 29 6 6 6 9 9 14 8 8 8 11 11 18 12 12 12 13 13 21 9 9 9 16 16 23 10 10 10 15 15 25 1 1 6 2 2 3 7 7 7 12 12 27 4 4 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">2 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="53">31 32 13 20 20 29 30 30 9 14 17 14 17 17 11 18 19 18 19 19 13 21 22 21 22 22 16 23 24 23 24 24 15 25 26 25 26 26 6 10 10 3 8 8 12 27 28 27 28 28 5 11 11</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="53">111.8625 111.8556 122.8494 118.2004 118.9269 109.3424 109.6751 106.2721 112.7172 107.6196 107.1673 113.7976 108.5865 106.5817 115.8195 108.8409 108.9986 108.4812 108.3553 105.8944 113.7833 109.6492 109.6184 108.1482 107.7619 107.6872 113.7655 109.5057 109.6654 107.5557 107.471 108.7427 112.2462 109.2001 109.2417 109.9802 109.5367 106.4654 125.1097 123.2935 111.5851 122.8598 111.9181 125.1963 110.2028 109.4766 109.0429 110.1661 110.089 107.8183 122.8864 111.591 125.4946</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="74">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">31 31 32 32 13 13 13 20 20 20 8 8 20 20 29 29 29 30 30 30 6 6 6 14 14 14 17 17 17 6 6 9 9 17 17 8 8 8 18 18 18 19 19 19 13 13 13 21 21 21 22 22 22 12 12 21 21 22 22 9 9 23 23 24 24 10 10 10 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">2 2 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">14 14 16 16 8 8 8 8 8 8 13 13 13 13 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="74">3 8 5 11 9 14 17 9 14 17 1 10 1 10 12 27 28 12 27 28 11 18 19 11 18 19 11 18 19 2 3 2 3 2 3 16 23 24 16 23 24 16 23 24 15 25 26 15 25 26 15 25 26 1 6 1 6 1 6 4 5 4 5 4 5 7 27 28 7 27 28 7 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="74">-0.7295 -178.9696 0.6897 178.8632 88.7025 -145.0027 -30.7033 -89.5207 36.7742 151.0736 -0.014 -178.7989 178.1968 -0.588 176.8598 55.5423 -62.196 60.6994 -60.6182 -178.3565 62.4721 -60.0199 -175.0773 -60.435 177.073 62.0156 -178.9482 58.5597 -56.4976 170.8694 -7.3216 -63.4755 118.3335 56.1801 -122.0109 -179.4832 60.1438 -59.104 -56.8011 -177.1742 63.5781 57.7264 -62.6466 178.1056 -176.8353 60.9319 -55.1364 61.914 -60.3188 -176.3871 -56.1046 -178.3373 65.5944 1.188 179.9987 123.2718 -57.9174 -120.5779 58.2329 -177.5732 0.5429 -56.1088 122.0073 60.8204 -121.0635 179.1042 -59.99 58.788 -59.1072 61.7986 -179.4234 57.574 178.4797 -62.7422</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">168</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">192</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">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 8256 NPrTT= 42000 LenC2= 7091 LenP2D= 22878.</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= 192 RedAO= T EigKep= 2.55D-03 NBF= 192</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192</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 18 out of a maximum of 168</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="90">0.00076 0.00238 0.00280 0.00327 0.00345 0.00429 0.00581 0.00621 0.00885 0.01350 0.01902 0.02204 0.02228 0.02541 0.02847 0.03342 0.03573 0.03681 0.03779 0.04174 0.04279 0.04505 0.04670 0.04791 0.04889 0.05071 0.05227 0.05434 0.05637 0.06369 0.08318 0.08356 0.09079 0.09167 0.09498 0.12183 0.12290 0.12697 0.12895 0.13096 0.15258 0.15617 0.15962 0.16025 0.16126 0.18212 0.18352 0.21463 0.21640 0.21907 0.21968 0.22093 0.22232 0.24086 0.24827 0.25050 0.25125 0.25367 0.26323 0.28293 0.29212 0.29438 0.29803 0.30187 0.30532 0.31109 0.33788 0.33885 0.33918 0.33941 0.33972 0.34054 0.34153 0.34181 0.34188 0.34254 0.34333 0.37077 0.39690 0.44269 0.44488 0.45184 0.47467 0.49205 0.51211 0.51300 0.52946 0.85095 0.91932 0.93514</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.30171459D-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">0.00234151 0.00000291 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000151 0.00000015 0.00000015</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="158">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="158">2.40182 2.62772 1.88128 2.36858 2.65483 1.88187 2.36114 2.77447 2.61926 1.93596 2.78759 1.93517 1.93714 2.94856 2.87985 2.09334 2.90624 2.08412 2.08554 2.92399 2.89057 2.09568 2.09272 2.86485 2.09405 2.09157 2.91403 2.09258 2.08998 2.11618 2.09361 1.91785 1.90450 2.11320 2.04369 2.11776 2.00391 1.98671 1.95571 1.97957 1.87859 1.89955 1.94733 1.85824 1.89899 1.97043 1.86744 1.89452 1.92581 1.92858 1.87351 1.94836 1.89901 1.92956 1.87260 1.94122 1.87000 1.95866 1.95764 1.93671 1.87555 1.88379 1.84606 1.95991 1.88699 1.93180 1.91940 1.89524 1.86839 2.11824 2.14230 2.02264 2.14321 1.94713 2.19272 1.92472 1.99170 1.88363 1.89142 1.90884 1.86143 2.12860 1.93284 2.22174 0.00693 3.13205 0.00515 -3.13942 1.34703 -2.77317 -0.71782 -1.93276 0.23022 2.28557 -0.05496 3.08335 -3.05246 0.08585 -2.95737 1.19227 -0.87323 1.03890 -1.09464 3.12304 1.03341 -1.08853 -3.10533 -1.09163 3.06961 1.05281 3.12200 1.00005 -1.01675 3.01170 -0.14693 -1.08906 2.03549 0.95600 -2.20263 -3.11122 1.05849 -1.00204 -1.02260 -3.13608 1.08658 1.04661 -1.06686 -3.12739 2.97200 0.85132 -1.18992 0.90869 -1.21199 3.02994 -1.14039 3.02211 0.98086 -0.87670 2.26823 1.20236 -1.93590 -3.04094 0.10398 3.12727 -0.01750 -0.99587 2.14255 0.98785 -2.15692 3.12668 -0.96493 1.05790 -1.05447 1.13710 -3.12325 0.98465 -3.10696 -1.08412</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="158">0.00005 0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00005 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00005 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 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 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="158">0.00001 -0.00003 0.00002 0.00005 0.00001 0.00003 0.00005 -0.00003 0.00000 0.00003 -0.00026 -0.00010 -0.00009 -0.00008 0.00013 0.00006 -0.00002 -0.00004 -0.00001 0.00008 -0.00008 -0.00004 -0.00002 0.00001 -0.00001 -0.00001 0.00009 0.00006 -0.00003 0.00002 0.00001 -0.00013 -0.00008 0.00021 -0.00010 -0.00014 0.00018 0.00035 0.00028 0.00012 -0.00013 0.00006 -0.00005 0.00013 -0.00013 -0.00013 0.00008 -0.00011 -0.00001 0.00007 0.00011 -0.00006 -0.00004 0.00002 -0.00009 0.00009 0.00008 0.00006 -0.00010 0.00004 0.00002 -0.00006 0.00003 -0.00001 -0.00016 -0.00004 -0.00007 0.00013 0.00016 0.00009 -0.00017 0.00007 -0.00003 0.00011 -0.00008 0.00014 0.00007 -0.00005 -0.00006 -0.00007 -0.00004 -0.00003 0.00007 -0.00004 0.00022 0.00019 0.00019 -0.00011 -0.00084 -0.00093 -0.00112 -0.00103 -0.00112 -0.00131 0.00001 0.00004 0.00020 0.00023 0.00144 0.00136 0.00140 0.00050 0.00042 0.00046 -0.00059 -0.00055 -0.00067 -0.00046 -0.00043 -0.00054 -0.00036 -0.00033 -0.00044 0.00023 0.00020 0.00026 0.00023 0.00031 0.00028 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00019 0.00018 0.00018 0.00085 0.00106 0.00098 0.00102 0.00124 0.00116 0.00093 0.00115 0.00107 -0.00122 -0.00125 -0.00136 -0.00139 -0.00127 -0.00130 -0.00001 -0.00033 -0.00007 -0.00039 -0.00006 -0.00038 0.00077 0.00091 0.00080 0.00050 0.00064 0.00053 0.00073 0.00087 0.00076</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="158">0.00007 0.00004 0.00002 -0.00002 -0.00005 0.00000 0.00004 -0.00002 -0.00005 -0.00001 0.00005 0.00001 -0.00002 -0.00003 0.00004 -0.00002 0.00001 0.00002 -0.00003 0.00003 0.00002 0.00003 0.00000 -0.00007 0.00003 -0.00001 -0.00008 -0.00005 -0.00001 -0.00001 -0.00002 0.00000 -0.00003 -0.00002 0.00008 -0.00005 0.00009 0.00004 0.00005 0.00004 0.00000 -0.00004 0.00008 0.00005 -0.00014 -0.00003 0.00005 0.00014 -0.00004 -0.00012 0.00000 -0.00008 0.00000 0.00003 -0.00006 0.00009 0.00001 -0.00001 0.00007 -0.00008 0.00000 0.00007 -0.00004 0.00009 0.00001 -0.00005 0.00002 -0.00004 -0.00003 0.00000 -0.00011 0.00011 -0.00001 -0.00002 0.00003 -0.00002 -0.00002 0.00001 0.00007 -0.00002 -0.00002 -0.00004 0.00005 -0.00001 -0.00017 0.00023 -0.00019 0.00017 -0.00007 0.00005 -0.00014 -0.00001 0.00012 -0.00007 0.00005 0.00005 -0.00003 -0.00003 0.00118 0.00112 0.00115 0.00097 0.00091 0.00094 -0.00008 -0.00005 -0.00015 -0.00017 -0.00014 -0.00024 -0.00007 -0.00004 -0.00014 0.00027 0.00068 0.00037 0.00078 0.00040 0.00080 -0.00054 -0.00058 -0.00052 -0.00052 -0.00057 -0.00050 -0.00062 -0.00066 -0.00060 0.00053 0.00045 0.00051 0.00066 0.00057 0.00063 0.00062 0.00053 0.00059 -0.00077 -0.00077 -0.00085 -0.00084 -0.00082 -0.00082 -0.00047 -0.00008 -0.00039 0.00000 -0.00040 -0.00001 0.00027 0.00027 0.00028 0.00035 0.00035 0.00036 0.00030 0.00031 0.00031</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="158">0.00007 0.00000 0.00004 0.00003 -0.00005 0.00003 0.00009 -0.00005 -0.00005 0.00001 -0.00021 -0.00010 -0.00011 -0.00011 0.00017 0.00005 -0.00002 -0.00003 -0.00004 0.00010 -0.00006 0.00000 -0.00002 -0.00006 0.00002 -0.00003 0.00002 0.00001 -0.00003 0.00001 -0.00001 -0.00013 -0.00011 0.00019 -0.00001 -0.00019 0.00026 0.00039 0.00033 0.00016 -0.00014 0.00002 0.00003 0.00018 -0.00027 -0.00016 0.00013 0.00004 -0.00005 -0.00005 0.00011 -0.00013 -0.00004 0.00005 -0.00016 0.00017 0.00010 0.00005 -0.00003 -0.00004 0.00003 0.00001 -0.00001 0.00007 -0.00016 -0.00009 -0.00005 0.00010 0.00013 0.00010 -0.00028 0.00018 -0.00004 0.00009 -0.00005 0.00011 0.00005 -0.00004 0.00002 -0.00009 -0.00006 -0.00007 0.00011 -0.00004 0.00005 0.00042 0.00000 0.00006 -0.00092 -0.00087 -0.00126 -0.00104 -0.00100 -0.00138 0.00006 0.00008 0.00017 0.00020 0.00262 0.00248 0.00255 0.00148 0.00134 0.00141 -0.00067 -0.00060 -0.00081 -0.00063 -0.00056 -0.00077 -0.00044 -0.00037 -0.00058 0.00051 0.00088 0.00063 0.00101 0.00071 0.00108 -0.00053 -0.00058 -0.00052 -0.00051 -0.00056 -0.00049 -0.00043 -0.00048 -0.00042 0.00138 0.00151 0.00149 0.00168 0.00180 0.00179 0.00155 0.00168 0.00166 -0.00199 -0.00202 -0.00221 -0.00224 -0.00209 -0.00211 -0.00048 -0.00041 -0.00046 -0.00040 -0.00046 -0.00039 0.00104 0.00118 0.00107 0.00085 0.00100 0.00089 0.00103 0.00118 0.00107</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="158">2.40189 2.62772 1.88132 2.36861 2.65478 1.88190 2.36122 2.77442 2.61922 1.93597 2.78738 1.93508 1.93703 2.94845 2.88003 2.09339 2.90623 2.08410 2.08551 2.92410 2.89051 2.09568 2.09270 2.86478 2.09406 2.09155 2.91405 2.09259 2.08994 2.11618 2.09360 1.91772 1.90439 2.11339 2.04368 2.11757 2.00417 1.98709 1.95605 1.97972 1.87845 1.89956 1.94736 1.85842 1.89872 1.97028 1.86756 1.89456 1.92576 1.92853 1.87362 1.94823 1.89897 1.92961 1.87244 1.94139 1.87010 1.95871 1.95761 1.93667 1.87558 1.88380 1.84605 1.95999 1.88683 1.93171 1.91935 1.89534 1.86852 2.11834 2.14202 2.02282 2.14317 1.94722 2.19267 1.92483 1.99175 1.88358 1.89144 1.90875 1.86137 2.12853 1.93296 2.22170 0.00698 3.13246 0.00515 -3.13936 1.34612 -2.77404 -0.71908 -1.93380 0.22922 2.28418 -0.05490 3.08344 -3.05229 0.08605 -2.95475 1.19475 -0.87068 1.04038 -1.09331 3.12445 1.03274 -1.08914 -3.10615 -1.09226 3.06905 1.05204 3.12156 0.99968 -1.01733 3.01221 -0.14605 -1.08843 2.03650 0.95671 -2.20155 -3.11175 1.05791 -1.00256 -1.02311 -3.13663 1.08609 1.04618 -1.06735 -3.12781 2.97339 0.85283 -1.18843 0.91037 -1.21019 3.03173 -1.13884 3.02379 0.98253 -0.87869 2.26621 1.20015 -1.93814 -3.04303 0.10187 3.12680 -0.01790 -0.99633 2.14215 0.98739 -2.15731 3.12771 -0.96375 1.05897 -1.05362 1.13810 -3.12236 0.98569 -3.10578 -1.08305</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">0.000054 0.000011 0.008386 0.002342</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.554788e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="31">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 2 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 11 11 11 12 12 12 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">13 14 31 14 16 32 16 8 13 20 15 29 30 9 14 17 11 18 19 12 13 21 22 16 23 24 15 25 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.271 1.3905 0.9955 1.2534 1.4049 0.9958 1.2495 1.4682 1.3861 1.0245 1.4751 1.024 1.0251 1.5603 1.524 1.1077 1.5379 1.1029 1.1036 1.5473 1.5296 1.109 1.1074 1.516 1.1081 1.1068 1.542 1.1073 1.106 1.1198 1.1079</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="53">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">14 16 8 8 13 15 15 29 6 6 6 9 9 14 8 8 8 11 11 18 12 12 12 13 13 21 9 9 9 16 16 23 10 10 10 15 15 25 1 1 6 2 2 3 7 7 7 12 12 27 4 4 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">2 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="53">31 32 13 20 20 29 30 30 9 14 17 14 17 17 11 18 19 18 19 19 13 21 22 21 22 22 16 23 24 23 24 24 15 25 26 25 26 26 6 10 10 3 8 8 12 27 28 27 28 28 5 11 11</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="53">109.8845 109.1201 121.0775 117.095 121.3386 114.8155 113.8298 112.054 113.4207 107.6351 108.836 111.5739 106.4693 108.8042 112.8974 106.9962 108.548 110.3408 110.4995 107.3442 111.6327 108.8052 110.5558 107.2922 111.2235 107.1433 112.2229 112.1644 110.9654 107.4612 107.9334 105.7715 112.2948 108.1165 110.6838 109.9735 108.5893 107.0507 121.3661 122.7447 115.8889 122.7966 111.5622 125.6338 110.2781 114.1159 107.9238 108.3706 109.3682 106.6521 121.9596 110.7438 127.2963</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="73">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">31 31 32 32 13 13 13 20 20 20 8 8 20 20 29 29 29 30 30 30 6 6 6 14 14 14 17 17 17 6 6 9 9 17 17 8 8 8 18 18 18 19 19 19 13 13 13 21 21 21 22 22 22 12 12 21 21 22 22 9 9 23 23 24 24 10 10 10 25 25 25 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">2 2 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">14 14 16 16 8 8 8 8 8 8 13 13 13 13 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="73">3 8 5 11 9 14 17 9 14 17 1 10 1 10 12 27 28 12 27 28 11 18 19 11 18 19 11 18 19 2 3 2 3 2 3 16 23 24 16 23 24 16 23 24 15 25 26 15 25 26 15 25 26 1 6 1 6 1 6 4 5 4 5 4 5 7 27 28 7 27 28 7 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="73">0.3969 179.453 0.2951 -179.8756 77.1793 -158.8909 -41.1283 -110.7392 13.1906 130.9533 -3.1489 176.6631 -174.8931 4.919 -169.4449 68.3119 -50.0325 59.5248 -62.7184 178.9372 59.2102 -62.3684 -177.9224 -62.5456 175.8758 60.3217 178.8773 57.2988 -58.2553 172.5579 -8.4184 -62.3988 116.6249 54.7746 -126.2017 -178.2599 60.6468 -57.4127 -58.5906 -179.684 62.2565 59.9666 -61.1268 -179.1863 170.2833 48.7773 -68.1776 52.064 -69.4421 173.603 -65.3396 173.1543 56.1994 -50.231 129.9598 68.8901 -110.9191 -174.233 5.9578 179.1796 -1.0025 -57.0589 122.7591 56.5995 -123.5825 179.1454 -55.2866 60.6132 -60.4167 65.1513 -178.9488 56.4165 -178.0155</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-1.5867"
                                 y3="0.3284"
                                 z3="1.7085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="2.6362" y3="2.7701" z3="0.3763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.2252"
                                 y3="2.6149"
                                 z3="-1.3944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.6997"
                                 y3="-2.5978"
                                 z3="-1.2445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.4999"
                                 y3="-2.3921"
                                 z3="1.0062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.3057"
                                 y3="0.7701"
                                 z3="-0.1773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-6.1648"
                                 y3="-1.2099"
                                 z3="-0.1115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="0.9122" y3="1.1306" z3="0.5110">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.8151"
                                 y3="-0.0774"
                                 z3="0.7891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.5781"
                                 y3="0.0431"
                                 z3="-0.4830">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.3408"
                                 y3="-0.8174"
                                 z3="-0.4476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.8800"
                                 y3="-0.3774"
                                 z3="0.1986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.4638"
                                 y3="0.3958"
                                 z3="0.4885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.5855"
                                 y3="2.2252"
                                 z3="-0.2912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.9515"
                                 y3="-0.7983"
                                 z3="-0.8089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.2161"
                                 y3="-2.0079"
                                 z3="-0.1198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.6219"
                                 y3="1.5785"
                                 z3="1.4700">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.2668"
                                 y3="-0.7931"
                                 z3="1.4161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.6752"
                                 y3="0.2496"
                                 z3="1.3879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.3001"
                                 y3="0.7670"
                                 z3="-1.1938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.7617"
                                 y3="0.9144"
                                 z3="-1.1231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.2181"
                                 y3="-0.7713"
                                 z3="-1.1238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.9340"
                                 y3="-0.1299"
                                 z3="-1.0606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.4980"
                                 y3="-1.1832"
                                 z3="-1.0443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.2496"
                                 y3="0.4528"
                                 z3="0.8144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.6762"
                                 y3="-1.2085"
                                 z3="0.8866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.1824"
                                 y3="0.0329"
                                 z3="-1.4840">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.5884"
                                 y3="-1.6333"
                                 z3="-1.4174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.8861"
                                 y3="-1.4374"
                                 z3="-0.7946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.5265"
                                 y3="-0.4306"
                                 z3="0.4370">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.0615"
                                 y3="3.4897"
                                 z3="-0.1370">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.2821"
                                 y3="-3.3592"
                                 z3="-1.0360">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a32" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 16 N 2 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.10669999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H16N2O5/c10-5-1-2-7(12)11-6(9(15)16)3-4-8(13)14/h6,11,13,15H,1-5,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,9,11,15,8,13,16,14,7,6,1,4,5,2,3/CRV:7.3,8.3,9.3,12.1,14.1,16.1/rA:32O1OO1OO1NNCCCCCC3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;;s9;s10;s1s6s10;s2s3s8;s7s12;s4s5s11;s8;s9;s9;s6;s10;s10;s11;s11;s12;s12;s15;s15;s7;s7;s2;s4;/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"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                        <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>
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                        <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>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  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="192">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="192">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="192">1.13245 0.85925 0.97142 0.84103 1.28959 1.05040 1.06717 0.43273 0.38073 0.20028 1.13228 0.85944 0.95193 0.86808 1.11955 1.13692 1.22126 0.32577 0.34527 0.42812 1.13248 0.85920 0.97485 0.83823 1.18035 1.15720 1.06110 0.40291 0.38662 0.22790 1.13229 0.85944 0.95148 0.86841 1.17726 1.12195 1.17936 0.39729 0.32621 0.38394 1.13249 0.85920 0.97615 0.83854 1.11045 1.18113 1.10577 0.37812 0.38303 0.24596 1.15911 0.83114 0.82008 0.71254 0.97219 1.17650 0.98493 0.13336 0.46453 0.15026 1.15942 0.83097 0.84739 0.78874 0.92424 1.10752 1.02709 0.16518 0.38223 0.28482 1.17424 0.81407 0.73189 0.60340 0.82651 0.88750 0.93035 0.02007 0.06240 0.11720 1.17424 0.81421 0.72472 0.62323 0.91833 0.87604 0.88990 0.14730 0.10361 0.10433 1.17420 0.81414 0.72334 0.65061 0.88310 0.92399 0.89763 0.11904 0.20023 0.18380 1.17418 0.81419 0.72663 0.62706 0.91272 0.88238 0.91587 0.17611 0.12912 0.14000 1.17425 0.81423 0.72717 0.59400 0.85448 0.93362 0.89132 0.07261 0.18380 0.10399 1.17451 0.81410 0.79149 0.21635 0.87344 0.74332 0.88349 0.08247 0.14970 0.04918 1.17458 0.81388 0.80827 0.22412 0.78360 0.83316 0.84704 0.12809 0.15729 0.11434 1.17429 0.81427 0.73234 0.60745 0.82986 0.92959 0.88755 0.07425 0.23371 0.13674 1.17460 0.81399 0.81061 0.19838 0.78999 0.84375 0.82406 0.16007 0.14766 0.07131 0.50739 0.18433 0.51166 0.22305 0.51242 0.23880 0.49291 0.17483 0.51412 0.25128 0.51426 0.25932 0.51207 0.23381 0.51088 0.23715 0.51616 0.27844 0.51193 0.24528 0.52444 0.29485 0.52153 0.26811 0.51250 0.22761 0.51063 0.23870 0.47635 0.13486 0.47709 0.13978</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.2997 1.6247 -4.4013</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.8683</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-78.5096 -90.5610 -107.0089</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.4573 5.0690 9.3893</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.5169 1.4655 -14.9824 -3.4573 5.0690 9.3893</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-6.8381 14.9495 2.7389 81.2529 51.2610 -76.2403 -2.0674 -1.0707 -10.1404 4.5787</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4560.4873 -1313.9768 -538.0999 -303.8116 94.9032 -75.2774 78.0912 15.5542 -0.1782 -1057.3019 -1068.5934 -390.1972 157.5002 -65.7814 13.0175</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.436463"
                                 y3="0.718061"
                                 z3="1.659842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.013637"
                                 y3="2.631686"
                                 z3="0.039757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.600693"
                                 y3="2.42824"
                                 z3="-1.791875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.912318"
                                 y3="-3.028794"
                                 z3="-0.822307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.940772"
                                 y3="-2.427391"
                                 z3="1.420594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.30686"
                                 y3="1.143751"
                                 z3="-0.318348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-5.519828"
                                 y3="-1.998155"
                                 z3="-0.377612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="0.964669"
                                 y3="1.403866"
                                 z3="0.368042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.675714"
                                 y3="0.108255"
                                 z3="0.868417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 z3="-0.433387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 id="a11"
                                 x3="1.99732"
                                 y3="-0.875272"
                                 z3="-0.269316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.467352"
                                 y3="-0.64534"
                                 z3="-0.081222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.455862"
                                 y3="0.840002"
                                 z3="0.394868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.850442"
                                 y3="2.196498"
                                 z3="-0.585672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.866641"
                                 y3="-0.72187"
                                 z3="-0.724666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                                 x3="2.649345"
                                 y3="-2.146173"
                                 z3="0.238588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.766366"
                                 y3="2.020347"
                                 z3="1.266784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.004351"
                                 y3="-0.363946"
                                 z3="1.605045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.597759"
                                 y3="0.397393"
                                 z3="1.401536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.336554"
                                 y3="1.317994"
                                 z3="-1.327449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.394308"
                                 y3="1.525244"
                                 z3="-0.197517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.512574"
                                 y3="0.713788"
                                 z3="-1.518242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.675928"
                                 y3="-0.432597"
                                 z3="-1.025271">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.079366"
                                 y3="-1.159226"
                                 z3="-0.818647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a25"
                                 x3="-3.553998"
                                 y3="-0.706794"
                                 z3="1.021016">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a26"
                                 x3="-2.879762"
                                 y3="-1.52282"
                                 z3="-0.409748">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a27"
                                 x3="-5.44582"
                                 y3="0.186499"
                                 z3="-0.418984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a28"
                                 x3="-4.766917"
                                 y3="-0.678642"
                                 z3="-1.827211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.376956"
                                 y3="-2.198542"
                                 z3="-0.900924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.642064"
                                 y3="-2.140231"
                                 z3="0.630199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.576622"
                                 y3="3.137876"
                                 z3="-0.606695">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a32"
                                 x3="3.337557"
                                 y3="-3.854141"
                                 z3="-0.462194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a32" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 16 N 2 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.10669999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H16N2O5/c10-5-1-2-7(12)11-6(9(15)16)3-4-8(13)14/h6,11,13,15H,1-5,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,9,11,15,8,13,16,14,7,6,1,4,5,2,3/CRV:7.3,8.3,9.3,12.1,14.1,16.1/rA:32O1OO1OO1NNCCCCCC3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;;s9;s10;s1s6s10;s2s3s8;s7s12;s4s5s11;s8;s9;s9;s6;s10;s10;s11;s11;s12;s12;s15;s15;s7;s7;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 5.107840 0.000000 4.905444 2.322213 0.000000 6.253949 5.726645 5.695581 0.000000 5.395488 5.244643 5.974355 2.322305 0.000000 2.317423 3.656213 2.731291 5.294074 5.130701 0.000000 5.310643 9.717493 8.502643 8.506531 8.660228 6.086881 0.000000 2.811496 2.411138 2.473683 4.985855 4.437497 1.468188 7.360601 0.000000 3.268617 2.973957 3.530596 3.772111 2.887001 2.532047 7.600354 1.560310 0.000000 2.461362 6.088564 4.868199 6.757513 6.722056 2.472311 3.859644 3.851765 4.628474 0.000000 4.248673 3.664312 3.659055 2.404305 2.480922 3.064001 7.601323 2.582066 1.537918 4.976194 0.000000 3.002446 7.263385 6.169142 6.850566 6.818740 3.639476 2.476008 4.903457 5.284018 1.547311 5.472741 0.000000 1.270986 4.828319 4.080058 5.960714 5.573003 1.386054 5.016740 2.485485 3.250611 1.529624 3.912515 2.545387 0.000000 4.246393 1.390530 1.253397 5.337346 5.156963 2.415303 8.482882 1.523952 2.550620 4.831258 3.091508 6.050574 3.705832 0.000000 4.418756 8.598225 7.272451 8.114410 8.274458 4.943404 1.475128 6.302138 6.784499 2.565625 6.880759 1.542040 3.914871 7.324985 0.000000 5.188220 4.795850 5.113482 1.404875 1.249460 4.457906 8.193718 3.931624 2.535170 6.108802 1.516012 6.306248 5.078818 4.491819 7.710159 0.000000 2.588995 2.632406 3.196541 5.870540 4.953187 2.105440 7.639937 1.107750 2.154461 4.116374 3.501351 5.181445 2.663034 2.153565 6.573918 4.686436 0.000000 2.670451 3.932070 4.437453 4.078455 2.835763 2.773421 7.011881 2.157988 1.102871 4.378378 2.181897 4.787359 2.994439 3.474333 6.326469 2.783800 2.419898 0.000000 4.055181 2.649427 3.913611 4.096729 2.845598 3.457146 8.648655 2.179009 1.103623 5.641798 2.184479 6.330200 4.200134 2.782850 7.841604 2.797291 2.450741 1.777640 0.000000 3.239387 3.849522 2.280628 5.450221 5.685113 1.024464 6.226184 2.138982 3.214734 2.636522 3.372985 3.899956 2.108958 2.470820 5.004606 4.834100 2.905130 3.636821 4.111576 0.000000 2.816822 6.507094 5.320471 7.804048 7.640343 3.113273 4.118812 4.397188 5.371144 1.108985 5.902311 2.174924 2.139637 5.301758 2.737732 7.084859 4.438526 5.115317 6.303481 3.266428 0.000000 3.355332 6.053487 4.464660 6.627270 6.945700 2.547506 4.207048 4.015656 4.858453 1.107420 4.942071 2.196328 2.189192 4.701491 2.869235 6.157210 4.496100 4.825473 5.894125 2.266391 1.783320 0.000000 5.044363 3.261619 3.150904 2.614827 3.167271 3.446975 8.369041 2.870945 2.208847 5.549040 1.108123 6.219033 4.550604 2.790486 7.554098 2.129411 3.862237 3.117282 2.566006 3.497274 6.431646 5.336456 0.000000 3.999564 4.341576 3.753514 2.618208 3.176047 2.734159 6.666910 2.826806 2.192789 4.243176 1.106812 4.634709 3.449191 3.451047 5.962811 2.134630 3.815321 2.551937 3.107699 2.898332 5.254136 4.110918 1.766265 0.000000 2.631020 7.432507 6.656699 7.113563 6.730688 3.970179 2.736469 5.029872 5.295043 2.164707 5.701796 1.107345 2.680823 6.341808 2.184186 6.416033 5.115002 4.608381 6.261640 4.468445 2.548003 3.090380 6.563113 5.005709 0.000000 3.374591 7.224551 6.131528 5.998863 6.168227 3.706586 2.682708 4.893884 5.004645 2.196865 4.921887 1.105967 2.873644 6.019893 2.165268 5.601780 5.353414 4.526446 6.080395 3.921774 3.098467 2.523094 5.695011 3.996761 1.779769 0.000000 4.547420 8.817699 7.520877 8.964333 8.975043 5.228324 2.186298 6.572348 7.237387 2.757964 7.519980 2.172642 4.124219 7.569896 1.119832 8.450175 6.692987 6.782653 8.249723 5.311327 2.459673 3.176529 8.167843 6.674486 2.539796 3.083263 0.000000 5.020184 8.659149 7.085225 8.093436 8.544872 5.048751 2.099840 6.481285 7.028023 2.811732 6.944105 2.176799 4.266966 7.321017 1.107889 7.837227 6.890179 6.722123 8.113021 4.885123 3.065464 2.667655 7.489965 5.952074 3.095862 2.506630 1.786752 0.000000 6.282720 10.601850 9.265193 9.326635 9.605305 6.953876 1.024050 8.275692 8.561388 4.662383 8.501675 3.398550 5.926972 9.333051 2.119594 9.098096 8.574674 8.008078 9.622147 7.002457 4.822609 4.878135 9.224355 7.528857 3.726695 3.595583 2.605321 2.400069 0.000000 5.188167 9.901565 8.899152 8.722200 8.623935 6.336298 1.025090 7.501884 7.659132 4.183282 7.795475 2.733165 5.144070 8.742037 2.109191 8.300654 7.667048 6.948405 8.656164 6.628736 4.378725 4.749203 8.651334 6.945441 2.562713 3.015459 2.559877 2.990149 1.699354 0.000000 6.010300 0.995529 2.410919 6.206094 5.957046 4.375055 10.448765 3.283169 3.868851 6.775302 4.325895 8.012890 5.622210 1.966299 9.284409 5.430977 3.557574 4.875564 3.535733 4.375432 7.166719 6.617055 3.706039 4.974565 8.262970 7.965285 9.494752 9.255814 11.297683 10.694507 0.000000 6.942574 6.513282 6.652297 0.995845 2.395400 6.187196 9.050144 5.828081 4.498092 7.568238 3.272171 7.533149 6.763609 6.231934 8.785720 1.970250 6.641535 4.679614 4.700674 6.403026 8.621243 7.497015 3.530124 3.533985 7.720054 6.640246 9.668317 8.810764 9.864342 9.206758 6.997595 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5466339 0.2432625 0.1910292</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= 183 184 184 184 184 MxSgAt= 32 MxSgA2= 32.</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 8256 NPrTT= 42000 LenC2= 7185 LenP2D= 23162.</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= 192 RedAO= T EigKep= 2.70D-03 NBF= 192</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 185 185 185 185 185 MxSgAt= 32 MxSgA2= 32.</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">-836.705492801057</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.555660495056</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.149832306001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.019851165410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.464190670355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.982107039488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.037744125922</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.116017672421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.133910632933</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.178673263926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.062655591505</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.179389809669</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000716545743</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.179717023301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000327213632</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.179736229348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019206047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.179750288123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014058775</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.179748791539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001496583</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.179750737974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001946435</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.179750727499</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000010476</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.179750750511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.179750751695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001183</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.179750751867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.179750751855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000012</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">-837.179750752</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">8.343441713403e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.177775687765e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.397794440953e+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=175378598.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      131510 IEndB=      131510 NGot=   939524096 MDV=   767739931</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   767739931 LenY=   767702626</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=  18528 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">5.11336557e-01 6.39209247e-01 -1.73159767e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="32">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="32">8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002956585 0.001693682 0.052832073</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016396415 -0.000948261 0.021374625</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011225305 0.012072363 -0.040527707</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001691967 -0.002870183 -0.030896195</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009811978 -0.015781044 0.040087451</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005122850 -0.005595885 0.001034992</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010948133 -0.006578810 0.004439012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002093049 0.000949628 -0.001083739</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012920397 -0.009893629 0.010121961</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006105553 0.000223293 -0.000288536</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004747239 0.005383043 0.000399737</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003495264 -0.002629228 -0.001413442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000569589 -0.001794682 -0.047408312</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002314773 -0.012579460 0.019381574</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007359034 0.002968466 0.003437080</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015012377 0.026020561 -0.006446433</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000193744 -0.000503542 0.007798037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004191953 0.000012706 0.003364531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003144420 0.002384899 0.003750521</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000324758 0.003928171 -0.004727151</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000928361 0.004858722 -0.007060987</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001239518 -0.005033838 -0.006560003</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002641176 0.002001146 -0.008785254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003656030 -0.000975149 -0.008036960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002379783 0.004360111 0.004189290</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001180386 -0.003481801 0.002664575</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005894797 0.011762522 -0.012047433</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003180139 -0.005850178 -0.003576213</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008655307 -0.009206993 -0.004511546</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002066329 0.005577280 0.011334145</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004459304 0.008500655 -0.006842645</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006524525 -0.008974565 0.004002952</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.052832073</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012258181</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">-837.196867568905</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.196886759713</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019190809</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.196886578076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000181637</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.196886881037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000302960</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.196886914371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.196886924284</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.196886924541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000257</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.196886924563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.196886924559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</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">-837.196886925</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.333822427064e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.179568895789e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.399410543609e+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=175378598.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      131510 IEndB=      131510 NGot=   939524096 MDV=   767739931</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   767739931 LenY=   767702626</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=  18528 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="192">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192</array>
                     <array dataType="xsd:string" dictRef="x:label" size="192">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="192">-18.837056 -18.814406 -18.794767 -18.772799 -18.733984 -14.034710 -13.969039 -10.063373 -10.044189 -10.003873 -9.974399 -9.926487 -9.919905 -9.914635 -9.910637 -9.892390 -1.045208 -1.020968 -0.965439 -0.948603 -0.941379 -0.855982 -0.795290 -0.748553 -0.714062 -0.692268 -0.623017 -0.618359 -0.576370 -0.554507 -0.530555 -0.523179 -0.479930 -0.468443 -0.449723 -0.442861 -0.440546 -0.430844 -0.426378 -0.415498 -0.412053 -0.407374 -0.393952 -0.375145 -0.368195 -0.364871 -0.356495 -0.345557 -0.337833 -0.331279 -0.327723 -0.320395 -0.306507 -0.302684 -0.301445 -0.287680 -0.280964 -0.261237 -0.239049 -0.226338 -0.205032 -0.171631 -0.077798 -0.055380 -0.026892 0.014647 0.034494 0.052556 0.067771 0.087706 0.092862 0.097366 0.112970 0.116481 0.121489 0.128109 0.138154 0.140788 0.147993 0.150478 0.156169 0.161427 0.172529 0.177482 0.184383 0.191712 0.201501 0.205244 0.208713 0.214723 0.223574 0.231579 0.235491 0.253739 0.264747 0.268615 0.279310 0.291866 0.298859 0.306212 0.306322 0.323119 0.335516 0.347908 0.360204 0.370591 0.375391 0.383333 0.393834 0.400659 0.406545 0.410994 0.431004 0.432708 0.448954 0.456468 0.469198 0.475178 0.486721 0.500121 0.511502 0.534400 0.539052 0.569218 0.583193 0.593115 0.610627 0.625446 0.628825 0.634154 0.654748 0.662325 0.700814 0.711725 0.725021 0.742149 0.757860 0.780604 0.789235 0.805390 0.820181 0.823479 0.851308 0.855794 0.866963 0.886632 0.900794 0.919121 0.933030 0.943470 0.953457 0.983910 0.985965 1.002830 1.026484 1.037800 1.046340 1.063560 1.088499 1.105944 1.123235 1.148889 1.166054 1.184749 1.209158 1.233111 1.252226 1.358009 1.406591 1.452973 1.482839 1.561979 1.609222 1.673208 1.696039 1.720776 22.347312 22.413170 22.423277 22.545781 22.561730 22.612177 22.628595 22.654728 22.663905 31.469628 31.492805 41.439614 41.450961 41.504458 41.522722 41.568695</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="192">29.115840 29.116120 29.117076 29.117158 29.117558 22.045063 22.050109 15.956573 15.957983 15.957791 15.957799 15.955613 15.960340 15.957037 15.956205 15.957758 2.508545 2.511192 2.819236 2.441954 2.857174 2.118472 1.762443 1.539391 1.497394 1.617079 1.601816 1.732651 1.811397 1.652482 1.360342 1.637225 1.583130 1.334490 2.072105 1.124849 1.186763 1.887051 1.475456 1.711586 1.904726 1.593606 1.316258 1.618160 1.764489 1.640457 1.745299 1.949559 1.949526 1.729720 1.450813 1.292875 1.562963 1.407635 2.264996 1.161857 2.407999 2.375251 2.422385 2.022790 2.353691 1.615823 2.314663 2.276244 2.140390 1.573925 1.567352 1.388241 1.219156 1.359299 1.184425 1.185687 1.495947 1.591894 1.735515 1.407244 1.361655 1.897479 1.477963 1.572165 1.830595 1.571629 1.492889 1.532416 1.575710 1.525443 1.387108 1.426112 1.442226 1.502255 1.839013 1.752745 1.575886 1.567811 1.418780 1.654361 1.765553 1.330181 1.766428 1.353751 1.396521 1.630527 1.730657 2.005852 1.711547 2.326999 1.910488 1.948634 1.580734 1.883363 1.837738 1.958443 2.442176 2.115423 2.538079 2.833786 1.785189 2.718631 3.269624 3.121692 2.363226 2.441133 2.153954 2.155397 2.546264 2.140156 2.537613 2.483666 2.190927 2.301729 2.327067 2.585854 2.200666 2.459916 2.328730 2.764726 2.512615 2.587086 2.767572 2.662442 2.917233 2.675077 2.908524 2.774885 2.778447 2.764267 2.918377 2.902620 2.847176 3.186827 2.948264 3.009198 2.804835 2.806801 2.667969 2.838176 2.619775 2.903748 2.835689 2.748087 2.663848 2.692505 2.742329 2.791647 2.768273 2.855156 3.024129 3.109306 2.907288 2.985899 3.640066 4.827929 4.886443 5.133332 5.181399 5.156331 57.406886 57.402760 57.407549 57.407184 57.405998 57.394020 57.395508 57.377729 57.374958 80.073642 80.074118 105.853281 105.854325 105.842475 105.842138 105.844254</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.333822427064D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3398.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Jul  5 04:22:44 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O O O O N N C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.225047 -0.388617 -0.220844 -0.397623 -0.210820 -0.404653 -0.517588 -0.167630 -0.375907 -0.570086 -0.498261 -0.349468 0.221956 0.115635 -0.420061 0.165562 0.308276 0.265292 0.248781 0.332265 0.234601 0.226419 0.254118 0.251964 0.205400 0.242785 0.180712 0.210358 0.259896 0.250674 0.388791 0.383122</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="57">-14.03471 -13.96904 -10.06337 -10.04419 -10.00387 -9.97440 -9.92649 -9.91990 -9.91463 -9.91064 -9.89239 -1.04521 -1.02097 -0.96544 -0.94860 -0.94138 -0.85598 -0.79529 -0.74855 -0.71406 -0.69227 -0.62302 -0.61836 -0.57637 -0.55451 -0.53055 -0.52318 -0.47993 -0.46844 -0.44972 -0.44286 -0.44055 -0.43084 -0.42638 -0.41550 -0.41205 -0.40737 -0.39395 -0.37514 -0.36819 -0.36487 -0.35649 -0.34556 -0.33783 -0.33128 -0.32772 -0.32040 -0.30651 -0.30268 -0.30145 -0.28768 -0.28096 -0.26124 -0.23905 -0.22634 -0.20503 -0.17163</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="130">-0.07780 -0.05538 -0.02689 0.01465 0.03449 0.05256 0.06777 0.08771 0.09286 0.09737 0.11297 0.11648 0.12149 0.12811 0.13815 0.14079 0.14799 0.15048 0.15617 0.16143 0.17253 0.17748 0.18438 0.19171 0.20150 0.20524 0.20871 0.21472 0.22357 0.23158 0.23549 0.25374 0.26475 0.26862 0.27931 0.29187 0.29886 0.30621 0.30632 0.32312 0.33552 0.34791 0.36020 0.37059 0.37539 0.38333 0.39383 0.40066 0.40655 0.41099 0.43100 0.43271 0.44895 0.45647 0.46920 0.47518 0.48672 0.50012 0.51150 0.53440 0.53905 0.56922 0.58319 0.59311 0.61063 0.62545 0.62882 0.63415 0.65475 0.66233 0.70081 0.71172 0.72502 0.74215 0.75786 0.78060 0.78924 0.80539 0.82018 0.82348 0.85131 0.85579 0.86696 0.88663 0.90079 0.91912 0.93303 0.94347 0.95346 0.98391 0.98596 1.00283 1.02648 1.03780 1.04634 1.06356 1.08850 1.10594 1.12323 1.14889 1.16605 1.18475 1.20916 1.23311 1.25223 1.35801 1.40659 1.45297 1.48284 1.56198 1.60922 1.67321 1.69604 1.72078 22.34731 22.41317 22.42328 22.54578 22.56173 22.61218 22.62859 22.65473 22.66391 31.46963 31.49281 41.43961 41.45096 41.50446 41.52272 41.56869</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="192">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                                rows="192">1.13251 0.85920 0.97165 0.86042 1.30479 1.04435 1.03035 0.45430 0.39553 0.21768 1.13236 0.85937 0.95505 0.88674 1.05627 1.19453 1.19703 0.27556 0.42644 0.41503 1.13254 0.85915 0.97678 0.85471 1.23158 1.09189 1.05065 0.43441 0.39252 0.21508 1.13238 0.85936 0.95488 0.89100 1.22568 1.04403 1.17228 0.46831 0.26261 0.40714 1.13255 0.85915 0.97890 0.85236 1.05315 1.24643 1.07325 0.37134 0.41931 0.23829 1.15917 0.83112 0.82357 0.72458 0.95681 1.16414 0.99095 0.13781 0.47320 0.16697 1.15930 0.83123 0.83111 0.76461 1.05937 1.05141 0.96772 0.34925 0.36890 0.19029 1.17431 0.81408 0.73148 0.61172 0.79865 0.90548 0.90917 0.01730 0.09569 0.08027 1.17427 0.81422 0.72431 0.64062 0.93418 0.84090 0.89187 0.18675 0.06529 0.11731 1.17425 0.81417 0.72314 0.66570 0.88189 0.90065 0.89835 0.13700 0.15936 0.17246 1.17421 0.81420 0.72526 0.64365 0.92471 0.86255 0.91088 0.19269 0.09250 0.14481 1.17430 0.81425 0.72739 0.60350 0.86326 0.87014 0.92393 0.08546 0.11732 0.17479 1.17458 0.81407 0.79192 0.25783 0.87951 0.72854 0.86068 0.07532 0.14852 0.03141 1.17467 0.81386 0.80769 0.26708 0.79982 0.76128 0.86241 0.12256 0.17605 0.09804 1.17436 0.81432 0.73146 0.61319 0.86462 0.82753 0.92259 0.12231 0.09569 0.20518 1.17472 0.81396 0.81183 0.23602 0.74244 0.85010 0.81926 0.17647 0.12426 0.06925 0.50360 0.18803 0.50750 0.21002 0.50956 0.23801 0.48444 0.17827 0.50676 0.26744 0.51369 0.27709 0.50661 0.23568 0.50422 0.22815 0.51010 0.25897 0.51140 0.26554 0.51381 0.31015 0.51669 0.28027 0.50328 0.22230 0.50210 0.23333 0.47055 0.13909 0.47281 0.14815</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="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O O O O N N C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.270773 -0.398374 -0.239314 -0.417673 -0.224721 -0.428313 -0.573181 -0.138150 -0.389725 -0.526974 -0.485456 -0.354357 0.237623 0.116541 -0.371264 0.181690 0.308376 0.282477 0.252439 0.337292 0.225803 0.209226 0.257713 0.267633 0.230925 0.223059 0.176038 0.203041 0.274423 0.264578 0.390356 0.379042</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">-1.33531008e-02 5.26981765e-01 -1.20302611e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0339 1.3395 -3.0578</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.3385</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-72.8876 -90.4867 -108.2838</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.9131 -1.6728 1.5750</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">17.6651 0.0660 -17.7311 3.9131 -1.6728 1.5750</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-39.7981 -4.6131 6.9196 65.3414 5.0040 -26.4340 -10.6554 0.1444 2.8410 18.2008</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3792.5858 -1576.9334 -575.6362 126.4913 -179.6334 -255.3469 83.0787 -57.2514 90.9402 -898.1057 -919.5383 -462.7736 -4.5202 -111.0391 0.9781</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">-837.1968869</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.848E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.1E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">13.1335512,0.0490924,-13.1826436,2.9093234,-1.2436565,1.170948</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H16N2O5)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0133531 0.5269818 -1.2030261</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="-1.43646255"
                        y3="0.71806084"
                        z3="1.65984214">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000026158 -0.000004243 0.000053898</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000016190 0.000001414 0.000018182</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000000517 0.000005096 0.000007182</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000000068 0.000012732 0.000013066</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000018055 -0.000008297 0.000042204</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000018683 0.000002663 0.000026396</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000013013 0.000016347 0.000033778</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000005627 -0.000059439 0.000013626</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000011184 0.000037746 0.000017550</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000007234 -0.000025919 0.000008690</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000011361 -0.000014405 0.000020400</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000021038 -0.000019966 -0.000016575</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000032028 0.000005085 -0.000104972</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000003972 0.000003969 -0.000033566</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000007376 -0.000016554 0.000011656</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000025744 0.000018066 -0.000079356</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000006090 0.000020245 -0.000011899</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000002370 -0.000002787 -0.000007464</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000002766 -0.000007993 -0.000012340</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000016370 0.000004627 0.000003178</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000000485 0.000009518 0.000012468</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000004947 0.000003940 0.000006268</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000003465 0.000007755 -0.000005695</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000005362 0.000002260 0.000005012</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000000075 0.000010426 -0.000001256</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000007419 0.000011773 -0.000001302</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000000764 -0.000007296 0.000001272</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000007027 -0.000003614 0.000008968</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000023506 -0.000012274 -0.000006267</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000004564 0.000000172 -0.000016891</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000002119 0.000010072 -0.000015363</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000004732 -0.000001118 0.000009151</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="3.01363745"
                        y3="2.63168616"
                        z3="0.03975664"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.6006934"
                        y3="2.42823978"
                        z3="-1.79187473"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.91231828"
                        y3="-3.02879447"
                        z3="-0.82230681"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.94077226"
                        y3="-2.42739074"
                        z3="1.42059382"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.30686008"
                        y3="1.14375108"
                        z3="-0.31834786"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-5.51982838"
                        y3="-1.99815506"
                        z3="-0.37761228"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.96466886"
                        y3="1.40386618"
                        z3="0.36804206"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.67571373"
                        y3="0.10825523"
                        z3="0.86841684"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.73039931"
                        y3="0.6688338"
                        z3="-0.43338722"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.99732007"
                        y3="-0.87527158"
                        z3="-0.26931634"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.46735222"
                        y3="-0.64533951"
                        z3="-0.08122244"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.45586242"
                        y3="0.84000238"
                        z3="0.39486827"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.85044181"
                        y3="2.19649832"
                        z3="-0.58567173"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.86664137"
                        y3="-0.72187009"
                        z3="-0.72466637"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.64934548"
                        y3="-2.14617257"
                        z3="0.23858802"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.76636613"
                        y3="2.02034651"
                        z3="1.26678437"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.00435054"
                        y3="-0.36394623"
                        z3="1.60504503"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.59775855"
                        y3="0.39739331"
                        z3="1.40153581"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.33655405"
                        y3="1.31799412"
                        z3="-1.32744884"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.39430755"
                        y3="1.52524427"
                        z3="-0.197517"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.51257372"
                        y3="0.71378793"
                        z3="-1.51824215"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.67592763"
                        y3="-0.43259658"
                        z3="-1.02527144"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.07936634"
                        y3="-1.15922632"
                        z3="-0.81864718"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.55399818"
                        y3="-0.70679412"
                        z3="1.02101608"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.87976229"
                        y3="-1.52282041"
                        z3="-0.4097477"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.44582024"
                        y3="0.18649858"
                        z3="-0.41898414"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.76691681"
                        y3="-0.67864159"
                        z3="-1.82721127"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.37695608"
                        y3="-2.19854214"
                        z3="-0.90092422"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.64206367"
                        y3="-2.14023133"
                        z3="0.63019876"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.57662183"
                        y3="3.13787565"
                        z3="-0.60669456"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.33755655"
                        y3="-3.85414141"
                        z3="-0.46219352"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a31" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a32" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.10669999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H16N2O5/c10-5-1-2-7(12)11-6(9(15)16)3-4-8(13)14/h6,11,13,15H,1-5,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,9,11,15,8,13,16,14,7,6,1,4,5,2,3/CRV:7.3,8.3,9.3,12.1,14.1,16.1/rA:32O1OO1OO1NNCCCCCC3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;;s9;s10;s1s6s10;s2s3s8;s7s12;s4s5s11;s8;s9;s9;s6;s10;s10;s11;s11;s12;s12;s15;s15;s7;s7;s2;s4;/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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000129795</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">90</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H16N2O5)]</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="-1.43646"
                        y3="0.71806"
                        z3="1.65984"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.01364"
                        y3="2.63169"
                        z3="0.03976"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.60069"
                        y3="2.42824"
                        z3="-1.79188"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.91232"
                        y3="-3.02879"
                        z3="-0.82231"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.94077"
                        y3="-2.42739"
                        z3="1.42059"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.30686"
                        y3="1.14375"
                        z3="-0.31835"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-5.51983"
                        y3="-1.99816"
                        z3="-0.37761"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.96467"
                        y3="1.40387"
                        z3="0.36804"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.67571"
                        y3="0.10826"
                        z3="0.86842"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.7304"
                        y3="0.66883"
                        z3="-0.43339"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.99732"
                        y3="-0.87527"
                        z3="-0.26932"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.46735"
                        y3="-0.64534"
                        z3="-0.08122"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.45586"
                        y3="0.8400"
                        z3="0.39487"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.85044"
                        y3="2.1965"
                        z3="-0.58567"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.86664"
                        y3="-0.72187"
                        z3="-0.72467"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.64935"
                        y3="-2.14617"
                        z3="0.23859"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.76637"
                        y3="2.02035"
                        z3="1.26678"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.00435"
                        y3="-0.36395"
                        z3="1.60505"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.59776"
                        y3="0.39739"
                        z3="1.40154"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.33655"
                        y3="1.31799"
                        z3="-1.32745"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.39431"
                        y3="1.52524"
                        z3="-0.19752"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.51257"
                        y3="0.71379"
                        z3="-1.51824"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.67593"
                        y3="-0.4326"
                        z3="-1.02527"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.07937"
                        y3="-1.15923"
                        z3="-0.81865"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.5540"
                        y3="-0.70679"
                        z3="1.02102"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.87976"
                        y3="-1.52282"
                        z3="-0.40975"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.44582"
                        y3="0.1865"
                        z3="-0.41898"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.76692"
                        y3="-0.67864"
                        z3="-1.82721"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.37696"
                        y3="-2.19854"
                        z3="-0.90092"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.64206"
                        y3="-2.14023"
                        z3="0.6302"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.57662"
                        y3="3.13788"
                        z3="-0.6067"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.33756"
                        y3="-3.85414"
                        z3="-0.46219"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a31" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a32" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
               </bondArray>
               <formula concise="C 9 H 16 N 2 O 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.10669999999988</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/C9H16N2O5/c10-5-1-2-7(12)11-6(9(15)16)3-4-8(13)14/h6,11,13,15H,1-5,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,9,11,15,8,13,16,14,7,6,1,4,5,2,3/CRV:7.3,8.3,9.3,12.1,14.1,16.1/rA:32O1OO1OO1NNCCCCCC3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;;s9;s10;s1s6s10;s2s3s8;s7s12;s4s5s11;s8;s9;s9;s6;s10;s10;s11;s11;s12;s12;s15;s15;s7;s7;s2;s4;/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-2213.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=000129795-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">000129795</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000342 0.000070 0.093248 0.030531</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.134951e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1109.5792391918</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">192</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">448</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">192</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">62</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">62</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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="-1.436463"
                                 y3="0.718061"
                                 z3="1.659842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.013637"
                                 y3="2.631686"
                                 z3="0.039757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.600693"
                                 y3="2.42824"
                                 z3="-1.791875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.912318"
                                 y3="-3.028794"
                                 z3="-0.822307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.940772"
                                 y3="-2.427391"
                                 z3="1.420594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.30686"
                                 y3="1.143751"
                                 z3="-0.318348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-5.519828"
                                 y3="-1.998155"
                                 z3="-0.377612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.964669"
                                 y3="1.403866"
                                 z3="0.368042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.675714"
                                 y3="0.108255"
                                 z3="0.868417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.730399"
                                 y3="0.668834"
                                 z3="-0.433387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.99732"
                                 y3="-0.875272"
                                 z3="-0.269316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.467352"
                                 y3="-0.64534"
                                 z3="-0.081222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.455862"
                                 y3="0.840002"
                                 z3="0.394868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.850442"
                                 y3="2.196498"
                                 z3="-0.585672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.866641"
                                 y3="-0.72187"
                                 z3="-0.724666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.649345"
                                 y3="-2.146173"
                                 z3="0.238588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.766366"
                                 y3="2.020347"
                                 z3="1.266784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.004351"
                                 y3="-0.363946"
                                 z3="1.605045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.597759"
                                 y3="0.397393"
                                 z3="1.401536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.336554"
                                 y3="1.317994"
                                 z3="-1.327449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.394308"
                                 y3="1.525244"
                                 z3="-0.197517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.512574"
                                 y3="0.713788"
                                 z3="-1.518242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.675928"
                                 y3="-0.432597"
                                 z3="-1.025271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.079366"
                                 y3="-1.159226"
                                 z3="-0.818647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.553998"
                                 y3="-0.706794"
                                 z3="1.021016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.879762"
                                 y3="-1.52282"
                                 z3="-0.409748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.44582"
                                 y3="0.186499"
                                 z3="-0.418984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.766917"
                                 y3="-0.678642"
                                 z3="-1.827211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.376956"
                                 y3="-2.198542"
                                 z3="-0.900924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.642064"
                                 y3="-2.140231"
                                 z3="0.630199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.576622"
                                 y3="3.137876"
                                 z3="-0.606695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.337557"
                                 y3="-3.854141"
                                 z3="-0.462194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a32" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 16 N 2 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.10669999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H16N2O5/c10-5-1-2-7(12)11-6(9(15)16)3-4-8(13)14/h6,11,13,15H,1-5,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,9,11,15,8,13,16,14,7,6,1,4,5,2,3/CRV:7.3,8.3,9.3,12.1,14.1,16.1/rA:32O1OO1OO1NNCCCCCC3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;;s9;s10;s1s6s10;s2s3s8;s7s12;s4s5s11;s8;s9;s9;s6;s10;s10;s11;s11;s12;s12;s15;s15;s7;s7;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 5.107840 0.000000 4.905444 2.322214 0.000000 6.253949 5.726644 5.695581 0.000000 5.395488 5.244643 5.974355 2.322305 0.000000 2.317423 3.656213 2.731291 5.294073 5.130701 0.000000 5.310642 9.717492 8.502643 8.506530 8.660228 6.086881 0.000000 2.811496 2.411137 2.473684 4.985854 4.437497 1.468188 7.360601 0.000000 3.268618 2.973957 3.530597 3.772110 2.887000 2.532047 7.600354 1.560310 0.000000 2.461362 6.088563 4.868199 6.757512 6.722056 2.472311 3.859644 3.851764 4.628474 0.000000 4.248673 3.664312 3.659056 2.404304 2.480921 3.064001 7.601323 2.582066 1.537918 4.976194 0.000000 3.002445 7.263384 6.169142 6.850566 6.818740 3.639476 2.476008 4.903457 5.284018 1.547312 5.472740 0.000000 1.270986 4.828318 4.080058 5.960713 5.573003 1.386054 5.016740 2.485484 3.250611 1.529624 3.912515 2.545387 0.000000 4.246393 1.390530 1.253397 5.337345 5.156963 2.415303 8.482882 1.523952 2.550620 4.831258 3.091509 6.050574 3.705831 0.000000 4.418756 8.598224 7.272451 8.114409 8.274457 4.943404 1.475128 6.302138 6.784499 2.565625 6.880758 1.542040 3.914871 7.324984 0.000000 5.188220 4.795850 5.113483 1.404875 1.249460 4.457906 8.193717 3.931624 2.535170 6.108802 1.516012 6.306248 5.078818 4.491819 7.710158 0.000000 2.588996 2.632405 3.196541 5.870540 4.953188 2.105440 7.639937 1.107750 2.154462 4.116374 3.501351 5.181445 2.663034 2.153565 6.573918 4.686436 0.000000 2.670452 3.932069 4.437453 4.078454 2.835763 2.773421 7.011881 2.157988 1.102870 4.378378 2.181896 4.787359 2.994439 3.474332 6.326469 2.783800 2.419899 0.000000 4.055182 2.649427 3.913611 4.096728 2.845598 3.457147 8.648655 2.179009 1.103623 5.641798 2.184479 6.330200 4.200134 2.782851 7.841604 2.797291 2.450742 1.777639 0.000000 3.239387 3.849522 2.280628 5.450221 5.685113 1.024464 6.226184 2.138982 3.214735 2.636522 3.372985 3.899956 2.108958 2.470820 5.004606 4.834099 2.905129 3.636821 4.111576 0.000000 2.816822 6.507094 5.320471 7.804047 7.640343 3.113274 4.118812 4.397189 5.371145 1.108985 5.902312 2.174924 2.139638 5.301759 2.737731 7.084859 4.438526 5.115317 6.303482 3.266429 0.000000 3.355332 6.053487 4.464660 6.627269 6.945700 2.547506 4.207047 4.015656 4.858453 1.107420 4.942072 2.196328 2.189192 4.701492 2.869235 6.157210 4.496100 4.825473 5.894125 2.266391 1.783320 0.000000 5.044364 3.261620 3.150905 2.614826 3.167270 3.446975 8.369041 2.870945 2.208847 5.549040 1.108124 6.219033 4.550603 2.790487 7.554098 2.129410 3.862237 3.117282 2.566006 3.497274 6.431647 5.336457 0.000000 3.999564 4.341575 3.753514 2.618208 3.176047 2.734159 6.666909 2.826805 2.192789 4.243175 1.106813 4.634708 3.449190 3.451046 5.962811 2.134630 3.815321 2.551937 3.107699 2.898332 5.254136 4.110918 1.766265 0.000000 2.631020 7.432506 6.656698 7.113562 6.730687 3.970179 2.736469 5.029872 5.295043 2.164707 5.701796 1.107345 2.680823 6.341808 2.184185 6.416032 5.115002 4.608382 6.261640 4.468445 2.548003 3.090380 6.563113 5.005708 0.000000 3.374591 7.224550 6.131527 5.998863 6.168226 3.706586 2.682708 4.893884 5.004645 2.196865 4.921887 1.105967 2.873643 6.019892 2.165267 5.601779 5.353414 4.526446 6.080395 3.921773 3.098466 2.523094 5.695011 3.996760 1.779769 0.000000 4.547419 8.817698 7.520876 8.964332 8.975043 5.228324 2.186299 6.572348 7.237387 2.757964 7.519979 2.172642 4.124219 7.569896 1.119832 8.450175 6.692986 6.782654 8.249723 5.311326 2.459672 3.176529 8.167843 6.674486 2.539796 3.083263 0.000000 5.020183 8.659149 7.085226 8.093435 8.544872 5.048752 2.099840 6.481285 7.028023 2.811733 6.944106 2.176799 4.266966 7.321017 1.107889 7.837226 6.890179 6.722124 8.113021 4.885124 3.065464 2.667655 7.489966 5.952074 3.095862 2.506630 1.786752 0.000000 6.282720 10.601850 9.265192 9.326634 9.605304 6.953875 1.024050 8.275692 8.561389 4.662383 8.501675 3.398550 5.926972 9.333051 2.119594 9.098095 8.574674 8.008078 9.622147 7.002457 4.822608 4.878134 9.224355 7.528857 3.726695 3.595583 2.605322 2.400069 0.000000 5.188167 9.901564 8.899152 8.722200 8.623935 6.336299 1.025090 7.501884 7.659133 4.183283 7.795475 2.733165 5.144070 8.742037 2.109191 8.300654 7.667048 6.948406 8.656164 6.628736 4.378724 4.749203 8.651334 6.945441 2.562713 3.015460 2.559877 2.990149 1.699354 0.000000 6.010301 0.995530 2.410919 6.206094 5.957046 4.375056 10.448765 3.283169 3.868851 6.775302 4.325896 8.012891 5.622210 1.966299 9.284409 5.430978 3.557574 4.875565 3.535734 4.375432 7.166720 6.617056 3.706040 4.974565 8.262970 7.965285 9.494752 9.255815 11.297683 10.694508 0.000000 6.942574 6.513281 6.652297 0.995845 2.395401 6.187196 9.050144 5.828081 4.498092 7.568238 3.272170 7.533149 6.763608 6.231933 8.785720 1.970250 6.641536 4.679614 4.700674 6.403026 8.621244 7.497016 3.530124 3.533985 7.720054 6.640246 9.668317 8.810764 9.864343 9.206759 6.997595 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H16N2O5</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.232439"
                                 y3="-0.667788"
                                 z3="1.831522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.326011"
                                 y3="-2.328059"
                                 z3="0.233381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.840896"
                                 y3="-2.457297"
                                 z3="-1.547183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.651449"
                                 y3="3.170638"
                                 z3="-1.217048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.81107"
                                 y3="2.823175"
                                 z3="1.073561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.132366"
                                 y3="-1.201038"
                                 z3="-0.137217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="5.623028"
                                 y3="1.420934"
                                 z3="-0.30457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.180078"
                                 y3="-1.266103"
                                 z3="0.517638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.778919"
                                 y3="0.136497"
                                 z3="0.84729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.592855"
                                 y3="-0.967265"
                                 z3="-0.197735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.966851"
                                 y3="1.015249"
                                 z3="-0.400776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.441129"
                                 y3="0.303863"
                                 z3="0.044832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.281353"
                                 y3="-0.928515"
                                 z3="0.588528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.106459"
                                 y3="-2.073061"
                                 z3="-0.384065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.86157"
                                 y3="0.180133"
                                 z3="-0.542471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.509606"
                                 y3="2.388769"
                                 z3="-0.0585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.071615"
                                 y3="-1.796322"
                                 z3="1.484185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.08962"
                                 y3="0.622384"
                                 z3="1.557997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.741478"
                                 y3="-0.0063"
                                 z3="1.367936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.178112"
                                 y3="-1.486515"
                                 z3="-1.120038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.163059"
                                 y3="-1.850366"
                                 z3="0.155604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.407306"
                                 y3="-1.110216"
                                 z3="-1.280101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.65988"
                                 y3="0.557141"
                                 z3="-1.134116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.008331"
                                 y3="1.151521"
                                 z3="-0.937155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.497202"
                                 y3="0.477152"
                                 z3="1.137096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.951909"
                                 y3="1.190647"
                                 z3="-0.399511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.340193"
                                 y3="-0.738943"
                                 z3="-0.117918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.794254"
                                 y3="0.026056"
                                 z3="-1.637527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.512133"
                                 y3="1.482956"
                                 z3="-0.808876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.725365"
                                 y3="1.660411"
                                 z3="0.686888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.91372"
                                 y3="-2.847733"
                                 z3="-0.379496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.006707"
                                 y3="4.066102"
                                 z3="-0.964772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a32" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 16 N 2 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.10669999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H16N2O5/c10-5-1-2-7(12)11-6(9(15)16)3-4-8(13)14/h6,11,13,15H,1-5,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,9,11,15,8,13,16,14,7,6,1,4,5,2,3/CRV:7.3,8.3,9.3,12.1,14.1,16.1/rA:32O1OO1OO1NNCCCCCC3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;;s9;s10;s1s6s10;s2s3s8;s7s12;s4s5s11;s8;s9;s9;s6;s10;s10;s11;s11;s12;s12;s15;s15;s7;s7;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5466339 0.2432626 0.1910292</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= 8256 NPrTT= 42000 LenC2= 7185 LenP2D= 23162.</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= 192 RedAO= T EigKep= 2.70D-03 NBF= 192</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 185 185 185 185 185 MxSgAt= 32 MxSgA2= 32.</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">-836.728011162432</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.774114071404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.046102908972</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.698463970740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.075650100664</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.135205499803</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.563258470937</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.135403460727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000197960924</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.405030193796</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.269626733069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.460998439510</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.055968245714</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-832.824650447157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">3.636347992353</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.836373811216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-4.011723364059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.090349279588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.253975468372</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.133740052445</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.043390772857</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.193324302367</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.059584249921</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.195377151921</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002052849555</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.196748531670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001371379749</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.196824019425</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000075487755</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.196828948632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004929207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.196830278333</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001329701</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.196830359781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000081448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.196830371853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.196830373527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001673</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.196830373661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-837.196830373684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-837.196830374</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.333824505368e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.179569214399e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.399410694297e+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=175378918.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      131830 IEndB=      131830 NGot=   939524096 MDV=   767739611</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   767739611 LenY=   767702306</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=  18528 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=    32.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     33 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=11111111111111111111111111111111</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= 939523580 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=175256555.</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= 18528 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 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 0 Test12= 8.14D-15 1.01D-09 XBig12= 1.79D+02 5.44D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 96 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 1 Test12= 8.14D-15 1.01D-09 XBig12= 6.56D+01 1.95D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 2 Test12= 8.14D-15 1.01D-09 XBig12= 1.32D-01 3.76D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 3 Test12= 8.14D-15 1.01D-09 XBig12= 8.67D-05 1.14D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 4 Test12= 8.14D-15 1.01D-09 XBig12= 8.39D-09 8.62D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 8.14D-15 1.01D-09 XBig12= 8.81D-13 1.17D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 8.14D-15 1.01D-09 XBig12= 2.69D-16 1.15D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.83D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 449 with 99 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 126.68 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">145.831 6.814 117.562 -3.609 5.898 116.654</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">197.663 6.926 171.099 -11.570 23.860 257.571</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">PT1704.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Jul  5 04:30:19 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="62">-18.83705 -18.81441 -18.79475 -18.77280 -18.73399 -14.03472 -13.96903 -10.06336 -10.04419 -10.00388 -9.97440 -9.92649 -9.91989 -9.91464 -9.91063 -9.89238 -1.04520 -1.02097 -0.96543 -0.94860 -0.94138 -0.85599 -0.79528 -0.74855 -0.71406 -0.69227 -0.62301 -0.61836 -0.57637 -0.55451 -0.53055 -0.52318 -0.47993 -0.46844 -0.44972 -0.44286 -0.44055 -0.43084 -0.42638 -0.41549 -0.41205 -0.40737 -0.39395 -0.37514 -0.36819 -0.36487 -0.35649 -0.34556 -0.33784 -0.33128 -0.32772 -0.32040 -0.30651 -0.30268 -0.30144 -0.28768 -0.28097 -0.26123 -0.23905 -0.22634 -0.20503 -0.17163</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="130">-0.07780 -0.05538 -0.02689 0.01465 0.03449 0.05256 0.06778 0.08770 0.09286 0.09737 0.11297 0.11647 0.12149 0.12809 0.13816 0.14079 0.14799 0.15048 0.15618 0.16142 0.17253 0.17747 0.18438 0.19172 0.20149 0.20525 0.20870 0.21471 0.22356 0.23156 0.23548 0.25373 0.26472 0.26862 0.27931 0.29184 0.29886 0.30622 0.30626 0.32311 0.33552 0.34790 0.36018 0.37060 0.37539 0.38333 0.39384 0.40066 0.40654 0.41099 0.43100 0.43274 0.44894 0.45645 0.46921 0.47518 0.48672 0.50012 0.51151 0.53440 0.53901 0.56926 0.58320 0.59312 0.61061 0.62543 0.62880 0.63417 0.65476 0.66233 0.70083 0.71173 0.72501 0.74213 0.75785 0.78060 0.78923 0.80541 0.82018 0.82348 0.85130 0.85581 0.86695 0.88663 0.90078 0.91913 0.93304 0.94348 0.95345 0.98390 0.98597 1.00284 1.02646 1.03780 1.04633 1.06355 1.08850 1.10595 1.12323 1.14888 1.16604 1.18474 1.20914 1.23310 1.25219 1.35798 1.40659 1.45296 1.48284 1.56199 1.60924 1.67321 1.69604 1.72075 22.34731 22.41317 22.42328 22.54580 22.56173 22.61218 22.62861 22.65473 22.66392 31.46963 31.49279 41.43962 41.45095 41.50447 41.52272 41.56869</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="32">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O O O O N N C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="32">-0.270790 -0.398392 -0.239343 -0.417706 -0.224735 -0.428276 -0.573166 -0.138091 -0.389964 -0.527252 -0.485368 -0.354161 0.237790 0.116591 -0.371164 0.181703 0.308389 0.282529 0.252467 0.337286 0.225830 0.209246 0.257706 0.267612 0.230856 0.223019 0.175978 0.203004 0.274421 0.264568 0.390350 0.379064</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">O O O O O N N C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.270790 -0.008042 -0.239343 -0.038642 -0.224735 -0.090989 -0.034177 0.170298 0.145032 -0.092176 0.039950 0.099714 0.237790 0.116591 0.007818 0.181703</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">1.82207011e-03 -6.54096829e-01 -1.13900489e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.45831464e+02 6.81352767e+00 1.17561816e+02 -3.60911931e+00 5.89775074e+00 1.16654047e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-10.9158 -5.0211 -0.0007 0.0004 0.0007 2.4637 11.9962 13.5457 35.5727</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="90">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="90">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="90">11.3545 13.4361 35.5420 40.4143 54.8560 69.2815 76.6171 92.4962 108.9280 115.4565 145.6045 170.2611 204.4692 218.0505 242.3213 278.9160 307.7111 330.2516 413.2719 428.3494 469.7730 502.6619 506.9913 559.3220 585.4664 592.3581 609.0272 627.6763 638.9161 643.2724 709.4677 728.1112 760.5571 772.2714 839.5580 857.4137 887.8682 914.2631 962.1108 965.5354 1024.8878 1042.1065 1055.9021 1059.7234 1071.5665 1097.1953 1103.5782 1117.4008 1145.8537 1180.5361 1211.9610 1217.5689 1223.2348 1246.2762 1270.5101 1281.6066 1283.3086 1288.7685 1294.0306 1333.6506 1340.1168 1359.9845 1380.0404 1388.0541 1440.2194 1448.6771 1467.7108 1473.1517 1475.8911 1493.3695 1603.9388 1639.5584 1647.9102 1670.4887 2855.9210 2974.9827 2990.7297 2994.6277 3004.8735 3006.1918 3028.6806 3035.5733 3042.5543 3066.7993 3100.7979 3458.0066 3513.3698 3513.9120 3518.6863 3586.3208</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="90">5.7860 9.3171 4.9576 6.9000 8.6706 2.5753 3.1271 2.7064 3.6897 2.6549 4.0748 4.4909 3.4573 5.0981 1.2308 4.7656 3.6384 4.2169 4.0231 4.6400 3.3580 2.3958 2.2292 2.9459 4.3241 1.4419 1.4619 1.5888 1.3307 1.8303 4.6325 4.5901 1.1507 1.5784 3.0214 1.3897 4.4180 3.7764 2.2979 2.4349 2.7796 3.0606 2.6453 2.0910 2.1464 2.5293 2.0549 1.8052 2.1137 1.2990 1.5284 1.4572 1.3911 1.4682 1.4543 1.1941 1.1890 1.1683 1.3709 1.4604 1.6160 2.1271 1.7796 1.4685 1.0983 1.1054 1.1447 1.0818 1.9869 1.0909 7.1105 1.0949 8.2492 8.2683 1.0716 1.0588 1.0616 1.0648 1.0818 1.0816 1.1010 1.0622 1.0965 1.1045 1.1039 1.0449 1.0776 1.0641 1.0644 1.0977</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="90">0.0004 0.0010 0.0037 0.0066 0.0154 0.0073 0.0108 0.0136 0.0258 0.0209 0.0509 0.0767 0.0852 0.1428 0.0426 0.2184 0.2030 0.2710 0.4048 0.5016 0.4366 0.3567 0.3376 0.5430 0.8733 0.2981 0.3195 0.3688 0.3200 0.4462 1.3738 1.4337 0.3922 0.5546 1.2547 0.6019 2.0520 1.8598 1.2532 1.3374 1.7202 1.9583 1.7377 1.3836 1.4521 1.7940 1.4745 1.3280 1.6351 1.0666 1.3227 1.2728 1.2264 1.3436 1.3832 1.1556 1.1537 1.1433 1.3525 1.5304 1.7099 2.3180 1.9969 1.6670 1.3423 1.3668 1.4528 1.3832 2.5500 1.4334 10.7777 1.7341 13.1987 13.5942 5.1495 5.5214 5.5945 5.6261 5.7551 5.7589 5.9505 5.7666 5.9806 6.1203 6.2536 7.3619 7.8371 7.7414 7.7648 8.3186</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="90">0.2940 1.3413 0.3299 3.3522 0.5641 3.1421 3.0857 0.7234 2.3422 2.8316 8.2755 16.4941 0.8194 1.3224 44.6612 1.3991 10.2922 6.1012 22.2436 41.7153 4.1262 74.6759 3.7427 105.4003 5.3046 181.4618 48.1088 15.8344 135.1477 169.2581 1.1015 15.4084 15.8660 32.7798 4.2042 2.7257 3.6353 17.6114 7.2530 13.6056 135.3693 115.7541 83.1989 112.6222 53.1985 34.5227 36.8188 1.6807 8.1030 2.4914 19.1356 21.7690 9.6102 1.0730 11.2352 14.2273 3.8674 7.0904 2.6179 47.0102 33.6685 113.8978 56.0074 16.7541 28.6338 11.5949 44.6216 9.7460 270.4797 6.6775 191.1974 38.9010 146.9267 218.8682 120.5186 15.4618 9.5202 14.3082 46.5700 14.8644 4.7583 7.5527 5.6510 55.2437 8.0520 0.9523 67.0609 23.8986 31.1947 0.4492</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="32">8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        <array dataType="xsd:double" id="a1.59" size="3">0.000001809 0.000008562 0.000025516</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.60" size="3">0.000039659 0.000010878 -0.000018060</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.61" size="3">0.000006957 0.000030956 -0.000019769</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.62" size="3">0.000015040 0.000010290 -0.000010731</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.63" size="3">-0.000002076 -0.000024677 -0.000008267</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="3.013637"
                        y3="2.631686"
                        z3="0.039757"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.600693"
                        y3="2.42824"
                        z3="-1.791875"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.912318"
                        y3="-3.028794"
                        z3="-0.822307"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.940772"
                        y3="-2.427391"
                        z3="1.420594"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.30686"
                        y3="1.143751"
                        z3="-0.318348"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-5.519828"
                        y3="-1.998155"
                        z3="-0.377612"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.964669"
                        y3="1.403866"
                        z3="0.368042"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.675714"
                        y3="0.108255"
                        z3="0.868417"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.730399"
                        y3="0.668834"
                        z3="-0.433387"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.99732"
                        y3="-0.875272"
                        z3="-0.269316"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.467352"
                        y3="-0.64534"
                        z3="-0.081222"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.455862"
                        y3="0.840002"
                        z3="0.394868"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.850442"
                        y3="2.196498"
                        z3="-0.585672"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.866641"
                        y3="-0.72187"
                        z3="-0.724666"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.649345"
                        y3="-2.146173"
                        z3="0.238588"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.766366"
                        y3="2.020347"
                        z3="1.266784"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.004351"
                        y3="-0.363946"
                        z3="1.605045"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.597759"
                        y3="0.397393"
                        z3="1.401536"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.336554"
                        y3="1.317994"
                        z3="-1.327449"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.394308"
                        y3="1.525244"
                        z3="-0.197517"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.512574"
                        y3="0.713788"
                        z3="-1.518242"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.675928"
                        y3="-0.432597"
                        z3="-1.025271"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.079366"
                        y3="-1.159226"
                        z3="-0.818647"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.553998"
                        y3="-0.706794"
                        z3="1.021016"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.879762"
                        y3="-1.52282"
                        z3="-0.409748"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.44582"
                        y3="0.186499"
                        z3="-0.418984"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.766917"
                        y3="-0.678642"
                        z3="-1.827211"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.376956"
                        y3="-2.198542"
                        z3="-0.900924"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.642064"
                        y3="-2.140231"
                        z3="0.630199"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.576622"
                        y3="3.137876"
                        z3="-0.606695"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.337557"
                        y3="-3.854141"
                        z3="-0.462194"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a31" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a32" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.10669999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H16N2O5/c10-5-1-2-7(12)11-6(9(15)16)3-4-8(13)14/h6,11,13,15H,1-5,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,9,11,15,8,13,16,14,7,6,1,4,5,2,3/CRV:7.3,8.3,9.3,12.1,14.1,16.1/rA:32O1OO1OO1NNCCCCCC3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;;s9;s10;s1s6s10;s2s3s8;s7s12;s4s5s11;s8;s9;s9;s6;s10;s10;s11;s11;s12;s12;s15;s15;s7;s7;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
