<?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-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000092315</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Jun-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="2.1592" y3="0.2105" z3="0.0111"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.6088"
                        y3="-1.6435"
                        z3="0.0298"/>
                  <atom elementType="O"
                        id="a3"
                        x3="5.5460"
                        y3="1.0815"
                        z3="-0.0103"/>
                  <atom elementType="O" id="a4" x3="3.7249" y3="2.3069" z3="0.0205"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.9078"
                        y3="0.6549"
                        z3="-0.0068"/>
                  <atom elementType="N" id="a6" x3="4.2827" y3="1.1699" z3="0.0027"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.3740"
                        y3="0.6187"
                        z3="-0.0072"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.8982"
                        y3="2.0584"
                        z3="-0.0304"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.8433"
                        y3="-0.1319"
                        z3="-1.2579"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.8655"
                        y3="-0.1007"
                        z3="1.2545"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.1696"
                        y3="-0.4981"
                        z3="0.0119"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.7111"
                        y3="-0.1933"
                        z3="0.0096"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.1808"
                        y3="-1.1949"
                        z3="0.0133"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.6431"
                        y3="-1.0134"
                        z3="0.0016"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.5461"
                        y3="-2.0035"
                        z3="-0.0178"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.5033"
                        y3="0.0116"
                        z3="-0.0033"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.7924"
                        y3="-1.3330"
                        z3="-0.0214"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.5445"
                        y3="2.5944"
                        z3="-0.9188"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-5.9935"
                        y3="2.0840"
                        z3="-0.0364"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.5535"
                        y3="2.6188"
                        z3="0.8466"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.5921"
                        y3="-1.1964"
                        z3="-1.2456"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.4047"
                        y3="0.2991"
                        z3="-2.1656"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.9335"
                        y3="-0.0700"
                        z3="-1.3575"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.4410"
                        y3="0.3540"
                        z3="2.1573"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.9572"
                        y3="-0.0372"
                        z3="1.3341"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.6118"
                        y3="-1.1645"
                        z3="1.2729"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.4486"
                        y3="1.5614"
                        z3="-0.0208"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.3953"
                        y3="0.8449"
                        z3="0.0005"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.1617"
                        y3="-2.2272"
                        z3="0.0196"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.3759"
                        y3="-3.0708"
                        z3="-0.0285"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.7763"
                        y3="-1.7808"
                        z3="-0.0355"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
               </bondArray>
               <formula concise="C 11 H 14 N 2 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">224.12869999999987</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/C11H14N2O4/c1-11(2,3)12-9(14)6-4-8-5-7-10(17-8)13(15)16/h4-7,12H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,13,15,12,17,14,11,16,7,5,6,2,3,4,1/E:(1,2,3)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:31OO1O1O1NNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s7;s7;s7;s2s5;s11;s12;s1s13;s14;s1s6;s15s16;s8;s8;s8;s9;s9;s9;s10;s10;s10;s5;s12;s13;s15;s17;/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-28750.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=000092315.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000092315</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">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 1 2 3 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 13 13 14 15 15 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">14 16 11 6 6 7 11 27 16 8 9 10 18 19 20 21 22 23 24 25 26 12 13 28 14 29 15 17 30 17 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.3283 1.3588 1.2268 1.2665 1.2666 1.4666 1.3692 1.0163 1.3961 1.5323 1.5323 1.5333 1.0962 1.0956 1.0964 1.0938 1.0964 1.0965 1.0964 1.0964 1.0938 1.49 1.3412 1.0852 1.4736 1.0877 1.3402 1.4152 1.0808 1.3754 1.0811</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="52">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">14 7 7 11 3 3 4 5 5 5 8 8 9 7 7 7 18 18 19 7 7 7 21 21 22 7 7 7 24 24 25 2 2 5 11 11 13 12 12 14 1 1 13 14 14 17 1 1 6 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">16 11 27 27 4 16 16 8 9 10 9 10 10 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 5 12 12 13 28 28 14 29 29 13 15 15 17 30 30 6 17 17 16 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="52">104.4412 121.2118 118.2763 120.5119 120.1394 119.9282 119.9324 108.5905 108.5719 109.3787 110.0665 110.0976 110.0989 111.1796 111.3479 111.1358 107.8607 107.272 107.8636 113.4042 111.1415 110.5489 107.4586 106.5171 107.4788 111.0321 110.5933 113.3167 107.5607 107.44 106.6216 126.3975 122.7806 110.8219 119.8799 118.7223 121.3972 124.606 119.9611 115.4319 119.9341 114.7729 125.2929 104.0864 128.5772 127.3364 115.5137 110.5573 133.929 106.1421 127.247 126.6109</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="69">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">16 16 14 14 11 11 11 27 27 27 7 7 27 27 3 3 4 4 5 5 5 9 9 9 10 10 10 5 5 5 8 8 8 10 10 10 5 5 5 8 8 8 9 9 9 2 2 5 5 11 11 28 28 12 12 29 29 1 1 13 13 14 14 30 30 1 1 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">1 1 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">14 14 16 16 7 7 7 7 7 7 11 11 11 11 16 16 16 16 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 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="69">13 15 6 17 8 9 10 8 9 10 2 12 2 12 1 17 1 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 13 28 13 28 14 29 14 29 1 15 1 15 17 30 17 30 16 31 16 31 15 31 15 31</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="69">179.9716 0.0082 179.9831 -0.002 -179.9955 -60.3325 59.8311 0.0053 119.6683 -120.168 -0.0058 -179.9363 179.9933 0.0628 -179.9699 0.0107 -0.003 179.9777 59.4226 179.7268 -59.995 -59.3026 61.0016 -178.7202 179.1482 -60.5476 59.7306 67.5591 -53.6309 -172.8971 -173.7043 65.1057 -54.1605 -52.1558 -173.3459 67.3879 54.0745 173.4015 -66.9484 -65.1715 54.1555 173.8055 173.2986 -67.3744 52.2756 0.7043 -179.562 -179.3622 0.3715 179.531 -0.0991 -0.1954 -179.8255 1.2408 -178.7999 -179.114 0.8453 -0.0107 179.9954 -179.9719 0.0343 0.0086 -179.9906 -179.9975 0.0033 -0.0042 179.995 -179.9855 0.0136</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">162</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">186</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">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 8515 NPrTT= 43764 LenC2= 7137 LenP2D= 23227.</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= 198 RedAO= T EigKep= 1.58D-03 NBF= 198</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198</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 8 out of a maximum of 162</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="87">0.00320 0.00334 0.00338 0.00826 0.00898 0.01115 0.01337 0.01743 0.01892 0.01996 0.02008 0.02075 0.02097 0.02152 0.02298 0.02394 0.02661 0.02864 0.04680 0.04833 0.05410 0.05569 0.05578 0.05590 0.05652 0.05660 0.05693 0.05996 0.09992 0.13704 0.15056 0.15185 0.15465 0.15990 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16010 0.16058 0.16105 0.17854 0.21954 0.22037 0.22271 0.23459 0.24448 0.24962 0.24994 0.25077 0.26378 0.27934 0.28740 0.29215 0.29453 0.32864 0.34060 0.34081 0.34087 0.34101 0.34102 0.34132 0.34208 0.34386 0.34403 0.34919 0.35097 0.35501 0.35878 0.35925 0.37022 0.37669 0.40207 0.44959 0.46196 0.47128 0.50027 0.52166 0.53206 0.56961 0.76059 0.77261 0.87601</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.64179636D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00159495 0.00000151 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000189 0.00000173 0.00000173</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="152">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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="152">2.67729 2.64116 2.41187 2.45716 2.44365 2.83160 2.61660 1.93323 2.70969 2.92385 2.93245 2.93257 2.09114 2.08481 2.09112 2.08249 2.08821 2.08828 2.08821 2.08830 2.08241 2.82663 2.58564 2.07456 2.71864 2.07434 2.65519 2.70266 2.05611 2.63173 2.05342 1.84772 2.19068 2.03768 2.05482 2.18511 2.02398 2.07409 1.85796 1.91295 1.91330 1.92473 1.92454 1.92906 1.94254 1.91658 1.94248 1.88037 1.89937 1.88038 1.92516 1.93253 1.91581 1.89927 1.89764 1.89275 1.93237 1.91579 1.92524 1.89272 1.89931 1.89773 2.16157 2.13073 1.99088 2.09080 2.09064 2.10175 2.18810 2.05234 2.04275 2.06998 1.90174 2.31146 1.88195 2.18594 2.21529 2.05886 1.94218 2.28215 1.85118 2.24079 2.19121 3.14152 -0.00006 -3.14155 0.00003 -3.14061 -1.05909 1.06109 0.00003 2.08155 -2.08146 0.00118 3.14085 -3.13945 0.00022 -3.14159 0.00002 -0.00031 3.14130 1.06098 3.14159 -1.06101 -1.01285 1.06776 -3.13484 3.13512 -1.06746 1.01313 1.05375 -1.04963 -3.13881 3.09370 0.99032 -1.09886 -1.05692 3.12288 1.03370 1.05012 3.13916 -1.05326 -0.98992 1.09912 -3.09330 -3.12259 -1.03355 1.05721 -0.00110 3.14035 -3.14081 0.00064 3.14150 -0.00002 0.00006 -3.14146 -0.00008 3.14149 3.14144 -0.00017 0.00007 -3.14155 -3.14151 0.00006 -0.00005 -3.14156 3.14157 0.00006 0.00001 3.14152 3.14159 -0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="152">0.00012 -0.00019 -0.00026 -0.00009 0.00004 -0.00008 0.00005 -0.00002 0.00011 0.00008 -0.00002 -0.00007 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00004 0.00013 -0.00003 -0.00001 0.00005 -0.00001 -0.00006 0.00008 0.00000 -0.00001 0.00000 -0.00001 -0.00012 0.00005 0.00007 0.00013 -0.00004 -0.00009 0.00003 0.00002 -0.00006 -0.00001 0.00003 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00002 -0.00006 0.00004 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00004 -0.00003 -0.00003 0.00006 0.00001 0.00004 -0.00005 0.00001 0.00009 -0.00010 -0.00006 0.00000 0.00006 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00004 0.00000 0.00001 -0.00002 -0.00006 0.00004 -0.00009 0.00002 -0.00002 -0.00002 0.00001 0.00002 0.00002 0.00002 0.00003 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00004 -0.00003 -0.00002 0.00000 0.00000 0.00001 0.00003 0.00004 0.00004 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00005 0.00006 -0.00005 -0.00005 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 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="152">0.00027 -0.00029 -0.00004 -0.00007 -0.00008 0.00000 -0.00006 0.00000 -0.00002 -0.00010 -0.00003 -0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 0.00005 -0.00005 0.00000 0.00000 0.00001 -0.00025 0.00007 0.00000 -0.00001 -0.00001 -0.00007 0.00002 -0.00003 0.00001 -0.00009 0.00008 0.00004 -0.00002 0.00001 0.00001 -0.00003 -0.00001 0.00005 0.00002 0.00001 0.00002 -0.00001 -0.00005 0.00000 0.00007 0.00002 0.00006 0.00001 -0.00014 -0.00004 0.00002 0.00008 0.00006 -0.00003 0.00000 -0.00014 0.00005 -0.00001 -0.00004 -0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00002 -0.00015 0.00000 0.00015 0.00003 -0.00003 0.00000 -0.00001 0.00012 -0.00011 -0.00008 0.00002 0.00006 -0.00004 -0.00001 0.00000 0.00000 -0.00026 -0.00030 -0.00024 -0.00003 -0.00007 -0.00001 -0.00095 0.00102 -0.00119 0.00078 -0.00006 -0.00006 0.00006 0.00007 -0.00005 -0.00004 -0.00003 -0.00003 -0.00002 -0.00001 -0.00006 -0.00005 -0.00004 0.00047 0.00039 0.00038 0.00043 0.00035 0.00034 0.00042 0.00034 0.00033 -0.00045 -0.00042 -0.00051 -0.00043 -0.00040 -0.00049 -0.00041 -0.00038 -0.00047 0.00106 0.00101 -0.00087 -0.00092 -0.00010 -0.00003 -0.00004 0.00003 0.00008 0.00005 0.00001 -0.00002 0.00002 0.00001 0.00005 0.00004 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="152">0.00012 -0.00033 -0.00034 -0.00012 0.00010 -0.00019 0.00015 -0.00004 0.00032 0.00033 -0.00011 -0.00027 0.00003 -0.00001 0.00006 0.00005 -0.00001 0.00004 0.00001 0.00002 0.00010 0.00041 -0.00004 -0.00001 0.00021 -0.00003 -0.00005 0.00029 0.00000 -0.00005 -0.00002 0.00007 -0.00055 0.00023 0.00032 0.00056 -0.00016 -0.00039 0.00043 -0.00005 -0.00060 0.00023 0.00025 -0.00023 0.00004 0.00011 0.00010 -0.00003 -0.00019 -0.00003 0.00011 -0.00003 -0.00007 -0.00025 0.00028 -0.00003 0.00003 -0.00017 0.00008 0.00002 -0.00024 0.00029 -0.00019 0.00017 0.00002 0.00003 -0.00009 0.00006 0.00006 0.00022 -0.00029 -0.00002 -0.00018 0.00020 0.00016 0.00028 -0.00044 0.00015 0.00023 -0.00038 -0.00028 -0.00007 0.00035 0.00007 0.00009 -0.00002 0.00000 -0.00146 -0.00096 -0.00167 -0.00074 -0.00025 -0.00096 -0.00009 -0.00035 -0.00081 -0.00108 -0.00005 -0.00007 0.00009 0.00006 0.00016 0.00021 0.00030 -0.00016 -0.00010 -0.00001 -0.00018 -0.00013 -0.00004 0.00000 0.00026 0.00036 0.00062 0.00088 0.00098 0.00093 0.00119 0.00130 -0.00015 -0.00022 0.00008 -0.00045 -0.00052 -0.00022 -0.00075 -0.00082 -0.00052 -0.00027 0.00012 -0.00001 0.00038 0.00035 0.00013 -0.00004 -0.00026 0.00002 0.00000 0.00024 0.00022 -0.00014 -0.00002 -0.00012 0.00000 0.00013 0.00003 0.00001 -0.00008 -0.00008 0.00001 -0.00006 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="152">0.00038 -0.00062 -0.00038 -0.00019 0.00002 -0.00019 0.00009 -0.00004 0.00030 0.00024 -0.00014 -0.00030 0.00003 -0.00003 0.00006 0.00004 -0.00001 0.00006 0.00000 0.00003 0.00010 0.00046 -0.00009 -0.00001 0.00021 -0.00002 -0.00030 0.00036 0.00000 -0.00006 -0.00002 0.00000 -0.00053 0.00020 0.00033 0.00046 -0.00010 -0.00036 0.00041 -0.00004 -0.00060 0.00020 0.00023 -0.00019 0.00006 0.00012 0.00012 -0.00003 -0.00023 -0.00004 0.00018 -0.00001 -0.00001 -0.00024 0.00014 -0.00007 0.00005 -0.00009 0.00014 -0.00001 -0.00023 0.00015 -0.00014 0.00016 -0.00002 0.00001 -0.00010 0.00008 0.00006 0.00021 -0.00027 -0.00016 -0.00018 0.00035 0.00019 0.00026 -0.00044 0.00014 0.00035 -0.00049 -0.00036 -0.00005 0.00041 0.00004 0.00008 -0.00003 -0.00001 -0.00172 -0.00127 -0.00191 -0.00077 -0.00032 -0.00096 -0.00104 0.00066 -0.00200 -0.00029 -0.00011 -0.00013 0.00015 0.00013 0.00010 0.00017 0.00027 -0.00019 -0.00012 -0.00002 -0.00025 -0.00018 -0.00007 0.00046 0.00064 0.00074 0.00105 0.00123 0.00132 0.00135 0.00154 0.00163 -0.00060 -0.00064 -0.00043 -0.00088 -0.00092 -0.00071 -0.00116 -0.00120 -0.00100 0.00080 0.00113 -0.00087 -0.00054 0.00025 0.00010 -0.00008 -0.00023 0.00010 0.00005 0.00025 0.00020 -0.00012 -0.00001 -0.00007 0.00004 0.00011 0.00003 0.00000 -0.00008 -0.00006 0.00001 -0.00004 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="152">2.67767 2.64054 2.41150 2.45697 2.44367 2.83141 2.61669 1.93319 2.70999 2.92409 2.93231 2.93227 2.09117 2.08479 2.09117 2.08253 2.08819 2.08835 2.08821 2.08833 2.08251 2.82709 2.58555 2.07455 2.71886 2.07432 2.65489 2.70302 2.05611 2.63168 2.05340 1.84773 2.19015 2.03789 2.05515 2.18557 2.02388 2.07373 1.85837 1.91291 1.91270 1.92493 1.92477 1.92887 1.94260 1.91669 1.94260 1.88034 1.89914 1.88034 1.92534 1.93252 1.91580 1.89903 1.89778 1.89268 1.93242 1.91570 1.92538 1.89271 1.89907 1.89787 2.16143 2.13090 1.99086 2.09081 2.09054 2.10183 2.18816 2.05254 2.04249 2.06982 1.90156 2.31180 1.88214 2.18620 2.21485 2.05900 1.94253 2.28166 1.85082 2.24074 2.19162 3.14156 0.00002 -3.14158 0.00002 3.14086 -1.06036 1.05918 -0.00074 2.08122 -2.08242 0.00014 3.14151 -3.14145 -0.00007 3.14149 -0.00011 -0.00016 3.14143 1.06108 -3.14142 -1.06074 -1.01304 1.06764 -3.13486 3.13487 -1.06764 1.01305 1.05422 -1.04898 -3.13807 3.09475 0.99155 -1.09754 -1.05557 3.12442 1.03533 1.04952 3.13852 -1.05369 -0.99080 1.09820 -3.09401 -3.12376 -1.03476 1.05622 -0.00030 3.14147 3.14151 0.00009 -3.14143 0.00008 -0.00002 3.14149 0.00002 3.14154 -3.14149 0.00003 -0.00005 -3.14156 -3.14158 0.00010 0.00006 -3.14152 3.14156 -0.00002 -0.00005 3.14154 3.14155 -0.00005</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">0.000255 0.000046 0.005830 0.001595</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">-8.474083e-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 1 2 3 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 13 13 14 15 15 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">14 16 11 6 6 7 11 27 16 8 9 10 18 19 20 21 22 23 24 25 26 12 13 28 14 29 15 17 30 17 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.4168 1.3976 1.2763 1.3003 1.2931 1.4984 1.3846 1.023 1.4339 1.5472 1.5518 1.5518 1.1066 1.1032 1.1066 1.102 1.105 1.1051 1.105 1.1051 1.102 1.4958 1.3683 1.0978 1.4386 1.0977 1.4051 1.4302 1.088 1.3927 1.0866</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="52">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">14 7 7 11 3 3 4 5 5 5 8 8 9 7 7 7 18 18 19 7 7 7 21 21 22 7 7 7 24 24 25 2 2 5 11 11 13 12 12 14 1 1 13 14 14 17 1 1 6 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">16 11 27 27 4 16 16 8 9 10 9 10 10 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 5 12 12 13 28 28 14 29 29 13 15 15 17 30 30 6 17 17 16 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="52">105.8667 125.5169 116.7507 117.7324 125.1975 115.9656 118.8369 106.4534 109.6042 109.6238 110.2787 110.268 110.5267 111.2994 109.8118 111.296 107.7373 108.8259 107.7379 110.3035 110.7257 109.7676 108.8199 108.7269 108.4466 110.7165 109.7669 110.3079 108.445 108.8223 108.7317 123.8487 122.0821 114.0691 119.7939 119.7848 120.4213 125.3687 117.5901 117.0412 118.6013 108.962 132.4367 107.8279 125.2452 126.927 117.9639 111.2786 130.7575 106.0648 128.3878 125.5473</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="68">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">16 16 14 14 11 11 11 27 27 27 7 7 27 27 3 3 4 4 5 5 5 9 9 9 10 10 10 5 5 5 8 8 8 10 10 10 5 5 5 8 8 8 9 9 9 2 2 5 5 11 11 28 28 12 12 29 29 1 1 13 13 14 14 30 30 1 1 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">1 1 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">14 14 16 16 7 7 7 7 7 7 11 11 11 11 16 16 16 16 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 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="68">13 15 6 17 8 9 10 8 9 10 2 12 2 12 1 17 1 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 13 28 13 28 14 29 14 29 1 15 1 15 17 30 17 30 16 31 16 31 15 31 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="68">179.9958 -0.0032 -179.9977 0.0015 180.0561 -60.6816 60.796 0.0015 119.2638 -119.2586 0.0675 179.9575 -179.8774 0.0126 180.0003 0.0013 -0.0178 179.9832 60.7898 -180.0002 -60.7915 -58.0318 61.1783 -179.613 179.6291 -61.1609 58.0478 60.3757 -60.1391 -179.8406 177.256 56.7413 -62.9603 -60.5572 178.928 59.2265 60.1673 179.8607 -60.3473 -56.7185 62.9749 -177.2331 -178.9115 -59.2181 60.5739 -0.0628 179.9286 180.0451 0.0364 -180.0053 -0.0013 0.0034 180.0074 -0.0047 179.9941 -180.0087 -0.0099 0.0037 -179.9975 -179.9952 0.0036 -0.0027 -179.9979 179.9985 0.0033 0.0007 179.9961 179.9998</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="2.1592" y3="0.2105" z3="0.0111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.6088"
                                 y3="-1.6435"
                                 z3="0.0298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.5460"
                                 y3="1.0815"
                                 z3="-0.0103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="3.7249" y3="2.3069" z3="0.0205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.9078"
                                 y3="0.6549"
                                 z3="-0.0068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="4.2827" y3="1.1699" z3="0.0027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.3740"
                                 y3="0.6187"
                                 z3="-0.0072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.8982"
                                 y3="2.0584"
                                 z3="-0.0304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.8433"
                                 y3="-0.1319"
                                 z3="-1.2579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.8655"
                                 y3="-0.1007"
                                 z3="1.2545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.1696"
                                 y3="-0.4981"
                                 z3="0.0119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.7111"
                                 y3="-0.1933"
                                 z3="0.0096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.1808"
                                 y3="-1.1949"
                                 z3="0.0133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.6431"
                                 y3="-1.0134"
                                 z3="0.0016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.5461"
                                 y3="-2.0035"
                                 z3="-0.0178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.5033"
                                 y3="0.0116"
                                 z3="-0.0033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.7924"
                                 y3="-1.3330"
                                 z3="-0.0214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.5445"
                                 y3="2.5944"
                                 z3="-0.9188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-5.9935"
                                 y3="2.0840"
                                 z3="-0.0364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.5535"
                                 y3="2.6188"
                                 z3="0.8466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.5921"
                                 y3="-1.1964"
                                 z3="-1.2456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.4047"
                                 y3="0.2991"
                                 z3="-2.1656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.9335"
                                 y3="-0.0700"
                                 z3="-1.3575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.4410"
                                 y3="0.3540"
                                 z3="2.1573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.9572"
                                 y3="-0.0372"
                                 z3="1.3341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.6118"
                                 y3="-1.1645"
                                 z3="1.2729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.4486"
                                 y3="1.5614"
                                 z3="-0.0208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.3953"
                                 y3="0.8449"
                                 z3="0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.1617"
                                 y3="-2.2272"
                                 z3="0.0196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.3759"
                                 y3="-3.0708"
                                 z3="-0.0285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.7763"
                                 y3="-1.7808"
                                 z3="-0.0355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 14 N 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">224.12869999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14N2O4/c1-11(2,3)12-9(14)6-4-8-5-7-10(17-8)13(15)16/h4-7,12H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,13,15,12,17,14,11,16,7,5,6,2,3,4,1/E:(1,2,3)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:31OO1O1O1NNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s7;s7;s7;s2s5;s11;s12;s1s13;s14;s1s6;s15s16;s8;s8;s8;s9;s9;s9;s10;s10;s10;s5;s12;s13;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1816337 0.1593748 0.1449251</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                            size="198">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="198">1.13228 0.85929 0.96046 0.85608 1.06054 1.18600 1.23075 0.18343 0.26975 0.42343 1.13242 0.85927 0.96770 0.84114 1.28970 1.08049 1.04733 0.41611 0.23700 0.38445 1.13271 0.85886 0.98699 0.92944 0.87983 1.37026 1.05822 0.17545 0.44868 0.36986 1.13271 0.85884 0.98809 0.92997 1.29305 0.96494 1.04783 0.39228 0.22898 0.36796 1.15917 0.83102 0.82474 0.74078 0.97579 0.97882 1.16164 0.12952 0.12966 0.50694 1.15949 0.83059 0.89367 0.57757 0.98367 0.99466 1.00121 0.06056 0.13100 0.30600 1.17439 0.81408 0.74088 0.41672 0.75122 0.89958 0.90284 0.00330 -0.03928 0.00973 1.17422 0.81423 0.72510 0.70856 0.92858 0.87198 0.92803 0.25857 0.14416 0.21198 1.17421 0.81427 0.72536 0.69108 0.91866 0.93703 0.87399 0.20918 0.23032 0.15066 1.17421 0.81427 0.72537 0.69151 0.91797 0.93829 0.87328 0.20718 0.23212 0.14902 1.17442 0.81410 0.78970 0.17249 0.92076 0.86184 0.75914 0.03687 0.03551 0.14389 1.17438 0.81392 0.75693 0.56782 0.91980 0.95264 0.74999 0.07618 0.11833 0.24670 1.17437 0.81395 0.75797 0.53038 0.89438 0.97759 0.75128 0.03385 0.11770 0.21870 1.17431 0.81386 0.78152 0.26538 0.96311 0.79525 0.83820 -0.12481 -0.11393 0.18585 1.17424 0.81414 0.75012 0.51670 0.90326 0.97046 0.81009 0.02420 0.16449 0.24146 1.17419 0.81409 0.77867 0.20727 0.73729 0.91033 0.95276 -0.00270 -0.00699 0.19917 1.17433 0.81413 0.75761 0.51646 0.97415 0.89617 0.77072 0.14773 0.07070 0.21394 0.51409 0.26440 0.51236 0.25272 0.51400 0.26416 0.51025 0.21351 0.51401 0.27258 0.51429 0.27272 0.51396 0.27269 0.51414 0.27268 0.51021 0.21397 0.49798 0.19116 0.51807 0.23663 0.50987 0.20968 0.50943 0.20683 0.50794 0.19627</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.5754 -1.6864 -0.1019</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.9544</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-111.8965 -101.4730 -100.2006</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-31.0051 0.0241 0.0365</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-7.3732 3.0504 4.3227 -31.0051 0.0241 0.0365</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-121.2440 -31.7914 0.4359 15.5920 -56.8842 -0.4722 26.2205 3.7229 -0.5482 -0.0265</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8476.3922 -1020.1252 -273.3647 -454.1263 -0.1263 -85.7641 0.5915 -0.4412 -0.1441 -1585.8193 -1375.2572 -220.2736 0.9516 -1.1470 38.5188</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="2.189018"
                                 y3="0.203792"
                                 z3="-0.005937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.608379"
                                 y3="-1.70982"
                                 z3="0.003565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.680748"
                                 y3="1.011598"
                                 z3="-0.010492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.823071"
                                 y3="2.371809"
                                 z3="-0.018016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.961661"
                                 y3="0.611808"
                                 z3="-0.008367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="4.396106"
                                 y3="1.212607"
                                 z3="-0.011484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.460077"
                                 y3="0.612669"
                                 z3="-0.009403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.897448"
                                 y3="2.096766"
                                 z3="-0.019427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.98027"
                                 y3="-0.109928"
                                 z3="-1.280343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.982546"
                                 y3="-0.09311"
                                 z3="1.270105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.157914"
                                 y3="-0.51566"
                                 z3="-0.001531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.691713"
                                 y3="-0.219637"
                                 z3="-0.003186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.209701"
                                 y3="-1.248992"
                                 z3="0.002135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.640879"
                                 y3="-1.102616"
                                 z3="0.001158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.689571"
                                 y3="-2.037725"
                                 z3="0.006065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.576552"
                                 y3="0.036013"
                                 z3="-0.005123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.92251"
                                 y3="-1.312966"
                                 z3="0.002108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.527832"
                                 y3="2.618649"
                                 z3="-0.922502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-5.99875"
                                 y3="2.162028"
                                 z3="-0.020615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.52907"
                                 y3="2.630375"
                                 z3="0.877267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.627884"
                                 y3="-1.153924"
                                 z3="-1.297891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.625798"
                                 y3="0.401354"
                                 z3="-2.193599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-6.08533"
                                 y3="-0.108337"
                                 z3="-1.285277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.629841"
                                 y3="0.430487"
                                 z3="2.177048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-6.087622"
                                 y3="-0.091595"
                                 z3="1.272979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.63001"
                                 y3="-1.136667"
                                 z3="1.302288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.50066"
                                 y3="1.525055"
                                 z3="-0.01401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.345732"
                                 y3="0.822213"
                                 z3="-0.008806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.187277"
                                 y3="-2.272375"
                                 z3="0.007541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.566811"
                                 y3="-3.118808"
                                 z3="0.011859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.935847"
                                 y3="-1.705266"
                                 z3="0.004093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 14 N 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">224.12869999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14N2O4/c1-11(2,3)12-9(14)6-4-8-5-7-10(17-8)13(15)16/h4-7,12H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,13,15,12,17,14,11,16,7,5,6,2,3,4,1/E:(1,2,3)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:31OO1O1O1NNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s7;s7;s7;s2s5;s11;s12;s1s13;s14;s1s6;s15s16;s8;s8;s8;s9;s9;s9;s10;s10;s10;s5;s12;s13;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 5.164980 0.000000 3.583957 8.724445 0.000000 2.714879 7.617329 2.302433 0.000000 5.166815 2.348384 8.651651 7.009299 0.000000 2.426720 7.589704 1.300274 1.293121 7.382255 0.000000 6.661656 2.970339 10.148669 8.467891 1.498417 8.876480 0.000000 7.334953 4.441898 10.633715 8.724855 2.439773 9.335520 1.547235 0.000000 7.288431 3.135912 10.794797 9.233163 2.492711 9.553822 1.551785 2.542885 0.000000 7.290252 3.139195 10.796581 9.234391 2.493066 9.555442 1.551850 2.542773 2.550505 0.000000 4.406070 1.276308 7.986064 6.641530 1.384644 6.778066 2.563814 3.785516 3.125007 3.126364 0.000000 2.911685 2.427818 6.490320 5.205678 2.417435 5.285573 3.859189 4.801478 4.476035 4.477559 1.495787 0.000000 2.455269 2.855510 5.919695 5.115374 3.676985 4.856505 5.027200 6.105532 5.466078 5.468385 2.478586 1.368263 0.000000 1.416760 4.292423 4.559669 4.102921 4.911488 3.598846 6.337506 7.279161 6.816692 6.819024 3.843872 2.494124 1.438645 0.000000 2.296758 5.308088 4.271508 4.552954 6.241527 3.671134 7.625110 8.640458 8.012348 8.015030 5.080832 3.839090 2.602282 1.405065 0.000000 1.397641 6.426614 2.319362 2.348805 6.563518 1.433905 8.057292 8.720985 8.652553 8.654539 5.760942 4.275914 3.603745 2.245739 2.255492 0.000000 2.303392 6.542935 2.914646 3.686172 7.148193 2.569629 8.600928 9.456130 9.074771 9.077218 6.132476 4.741988 3.713360 2.291307 1.430185 1.392653 0.000000 7.196368 4.824681 10.374463 8.403369 2.704801 9.079845 2.205062 1.106581 2.788886 3.516807 4.035913 4.859715 6.185291 7.263192 8.639154 8.555270 9.365938 0.000000 8.418696 5.146495 11.736024 9.824061 3.409875 10.438128 2.183610 1.103235 2.790340 2.790032 4.682136 5.816982 7.083815 8.307966 9.650159 9.808496 10.512255 1.784797 0.000000 7.197296 4.825941 10.375401 8.403966 2.704761 9.080678 2.205013 1.106572 3.516834 2.788788 4.036360 4.860358 6.186380 7.264369 8.640540 8.556310 9.367233 1.799807 1.784797 0.000000 7.069844 2.466011 10.612011 9.245945 2.748996 9.417414 2.192992 3.503444 1.102004 2.801020 2.861587 4.247658 5.010123 6.402152 7.485089 8.390468 8.650117 3.792524 3.808707 4.366005 0.000000 7.160071 3.654390 10.552879 8.944229 2.754793 9.317430 2.200643 2.770421 1.105032 3.516960 3.425862 4.545390 5.561200 6.808093 8.018869 8.497143 8.990751 2.557671 3.115578 3.795801 1.794767 0.000000 8.378483 4.039189 11.887806 10.292399 3.450568 10.640862 2.188414 2.806407 1.105072 2.783225 4.151929 5.545021 6.525790 7.895430 9.076838 9.747389 10.161956 3.161307 2.600274 3.820875 1.793756 1.793061 0.000000 7.163355 3.659406 10.556101 8.946438 2.755312 9.320359 2.200585 2.769947 3.516874 1.105034 3.428093 4.548070 5.565255 6.812256 8.023655 8.500727 8.995149 3.795480 3.114782 2.557166 3.819105 4.370746 3.794269 0.000000 8.380075 4.041683 11.889444 10.293535 3.450834 10.642337 2.188468 2.806377 2.783167 1.105081 4.152928 5.546244 6.527701 7.897431 9.079186 9.749158 10.164133 3.820799 2.600019 3.161454 3.141457 3.794349 2.558312 1.793052 0.000000 7.071594 2.470260 10.613679 9.247010 2.749250 9.418910 2.193077 3.503362 2.801225 1.101965 2.863015 4.249164 5.012566 6.404542 7.487882 8.392387 8.652581 4.366066 3.808531 3.792287 2.600238 3.819261 3.141801 1.794764 1.793786 0.000000 4.872257 3.236716 8.197506 6.380171 1.023022 6.903840 2.161431 2.464035 3.228813 3.229113 2.069335 2.513237 3.878357 4.904818 6.295420 6.256983 7.022232 2.476031 3.555616 2.475995 3.653814 3.244922 4.139317 3.245339 4.139588 3.653976 0.000000 2.609101 3.395720 6.029455 4.447499 2.624377 4.757881 4.119678 4.726808 4.895369 4.896272 2.252546 1.097810 2.144415 2.766169 4.170436 4.000304 4.772525 4.642412 5.809635 4.642725 4.889140 4.823838 5.953007 4.825453 5.953765 4.889911 2.266657 0.000000 3.431963 2.485602 6.724472 6.136122 4.001996 5.757852 5.155637 6.424627 5.413650 5.416444 2.639989 2.113836 1.097695 2.170376 2.886403 4.415339 4.220290 6.605113 7.310126 6.606403 4.761730 5.629771 6.414161 5.634590 6.416479 4.764880 4.446649 3.098686 0.000000 3.344057 5.363571 5.172752 5.632580 6.669475 4.701916 7.956225 9.105951 8.226881 8.229873 5.394403 4.361581 3.008700 2.218669 1.088046 3.312515 2.258114 9.171990 10.062659 9.173525 7.572307 8.305974 9.252299 8.311278 9.254926 7.575508 6.873529 4.900508 2.881226 0.000000 3.345096 7.544227 2.817169 4.226263 8.230407 2.967413 9.677623 10.542755 10.125426 10.127998 7.192818 5.820358 4.748120 3.349628 2.270746 2.209031 1.086625 10.445862 11.598361 10.447242 9.667682 10.034578 11.210664 10.039201 11.212978 9.670276 8.107832 5.855202 5.154418 2.758712 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1396658 0.1529580 0.1390890</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= 194 194 194 194 194 MxSgAt= 31 MxSgA2= 31.</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 8515 NPrTT= 43764 LenC2= 7075 LenP2D= 22886.</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= 198 RedAO= T EigKep= 1.85D-03 NBF= 198</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198</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= 194 194 194 194 194 MxSgAt= 31 MxSgA2= 31.</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">-836.269195372093</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.323203862011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.054008489918</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-834.309787816636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.013416045375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.536374123289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.226586306653</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.579982719242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.043608595952</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.628597993511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.048615274269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.696336525567</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.067738532056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.706773164276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010436638709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.753132459244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.046359294968</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.797355641891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.044223182647</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.798397681102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001042039212</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.798524151754</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000126470651</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.798544804991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020653237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.798553810624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009005633</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.798569033548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015222924</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.798572837986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003804438</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.798510506307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000062331679</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.798510382502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000123805</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.798510505567</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000123065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.798510617308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000111741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.798510715974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000098666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.798510718525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002551</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.798510718794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.798510718842</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.798510718835</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-836.798510719</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">25</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.343605531636e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.256565366384e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.434895407405e+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=198153351.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      138600 IEndB=      138600 NGot=   402653184 MDV=   208440034</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   208440034 LenY=   208400389</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=  19701 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">-1.40666719e+00 -6.63469782e-01 -4.00736421e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="31">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="31">8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006459319 0.041101555 0.000432552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024173438 -0.056910418 0.000809304</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.041054348 -0.022929301 -0.000611261</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031802932 0.029609737 0.000645295</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009245172 0.003428601 0.001149115</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009890585 0.014390245 0.000018121</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010803207 -0.003666323 -0.000957473</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003358392 0.003886904 0.000223488</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008698305 -0.003180107 -0.010353248</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006711616 -0.002532105 0.009766657</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.038962393 0.050969166 -0.000232096</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009801865 0.005526951 -0.000190482</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.034080691 -0.002440352 -0.000415564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.116013796 -0.025213500 0.001156252</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.040937613 -0.031794144 -0.000611700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021864173 0.000296487 -0.000224433</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028586157 -0.012174380 -0.000441969</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001343035 0.002772706 -0.006864019</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004084672 -0.001528982 0.000007769</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001209461 0.002997177 0.006726043</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004317984 -0.003796857 0.003663726</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002347117 0.003899273 -0.004618805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006604420 0.002045320 0.000506050</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002161496 0.003967260 0.004709523</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006448391 0.002183258 -0.000847655</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004302499 -0.003961626 -0.003475055</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003557554 0.002324503 0.000048548</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004280217 0.007451864 -0.000013869</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003810293 -0.004987973 0.000024074</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002321771 -0.002496743 0.000004696</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004725483 0.000761803 -0.000033586</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.116013796</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.019333819</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-836.827310041659</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.827408568200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000098526541</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.827407467647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001100553</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.827431675634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024207987</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.827427400414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004275220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.827431858412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004457998</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.827431988122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000129710</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.827432064286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000076164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.827432079427</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.827432079739</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.827432079869</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.827432079843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000025</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">-836.827432080</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.330246004759e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.209793282241e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.412459965726e+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=198153351.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      138600 IEndB=      138600 NGot=   402653184 MDV=   208440034</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   208440034 LenY=   208400389</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=  19701 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="198">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198</array>
                     <array dataType="xsd:string" dictRef="x:label" size="198">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 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 V V V V V</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-20T03:18:09.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">O O O O N N C C C C C C C C C C C H H H H H H H H H H H H H H</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               size="198">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="198">1.13241 0.85922 0.96153 0.89194 1.03357 1.15399 1.22826 0.21878 0.30613 0.44152 1.13251 0.85920 0.97029 0.86500 1.28043 1.05275 1.04545 0.43538 0.25435 0.39908 1.13278 0.85881 0.99220 0.93570 0.86867 1.35027 1.05898 0.18784 0.44946 0.37936 1.13279 0.85879 0.99406 0.93403 1.26864 0.96387 1.04408 0.39467 0.23680 0.37182 1.15922 0.83103 0.82433 0.75746 0.96424 0.97142 1.15401 0.13760 0.13529 0.50553 1.15960 0.83055 0.89038 0.62999 0.96641 0.97549 0.98800 0.06998 0.12763 0.31221 1.17448 0.81407 0.74060 0.44667 0.72754 0.89118 0.89623 0.01484 -0.02885 0.01276 1.17425 0.81426 0.72408 0.71582 0.92558 0.86278 0.92214 0.25684 0.13743 0.21796 1.17425 0.81430 0.72474 0.69968 0.91227 0.93112 0.86676 0.19716 0.22418 0.14692 1.17425 0.81430 0.72476 0.69964 0.91220 0.93175 0.86615 0.19710 0.22517 0.14592 1.17452 0.81414 0.78893 0.21720 0.90444 0.84542 0.74776 0.04697 0.02339 0.16148 1.17442 0.81398 0.75740 0.56859 0.90570 0.94538 0.74535 0.06771 0.12236 0.24654 1.17436 0.81401 0.75718 0.53484 0.89754 0.97489 0.75124 0.00500 0.13291 0.21662 1.17449 0.81389 0.78154 0.34545 0.95105 0.73910 0.83069 -0.12605 -0.11728 0.20671 1.17434 0.81417 0.75297 0.53771 0.88249 0.95753 0.79179 0.01689 0.17034 0.25212 1.17434 0.81411 0.77908 0.24730 0.72721 0.89074 0.92119 -0.01403 -0.01475 0.20212 1.17437 0.81417 0.75950 0.51240 0.96725 0.88543 0.76748 0.14223 0.06030 0.22069 0.50984 0.27029 0.50939 0.25876 0.50984 0.27030 0.50641 0.22319 0.51059 0.28103 0.51023 0.28187 0.51059 0.28100 0.51022 0.28183 0.50646 0.22335 0.49715 0.19452 0.51097 0.24132 0.50241 0.20914 0.50784 0.21634 0.50407 0.20067</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="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">O O O O N N C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.227353 -0.294433 -0.214080 -0.199547 -0.440132 0.049762 0.310483 -0.751126 -0.691370 -0.691235 0.275763 -0.347429 -0.258586 0.400412 -0.350356 0.272683 -0.303827 0.219877 0.231855 0.219854 0.270400 0.208384 0.207902 0.208407 0.207955 0.270185 0.308328 0.247703 0.288443 0.275822 0.295255</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">-1.42107450e+00 -5.30771769e-01 2.84061614e-03</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">-3.6120 -1.3491 0.0072</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.8557</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-110.0569 -101.9219 -100.9810</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-31.4647 0.1898 0.0080</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-5.7370 2.3981 3.3389 -31.4647 0.1898 0.0080</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-133.6325 -27.8568 1.5120 17.1405 -52.5803 0.8607 22.9350 5.6652 0.7589 0.2078</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8753.8347 -1062.1208 -278.1083 -469.6465 2.7736 -87.0144 2.2787 -1.4588 2.1696 -1650.7233 -1438.1666 -227.4369 1.4140 0.6046 37.4113</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">-836.8274321</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.331E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">9.667E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-4.2653097,1.782913,2.4823968,-23.3932382,0.1411274,0.0059567</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H14N2O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.4210745 -0.5307718 0.0028406</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="2.18901832"
                        y3="0.20379247"
                        z3="-0.00593748">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000233345 0.000119819 0.000005684</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000048656 0.000254728 0.000126308</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000103457 -0.000051405 0.000014094</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000097608 0.000001900 0.000013675</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000062898 0.000063339 0.000066154</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000308065 0.000107358 -0.000040236</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000006941 -0.000019111 -0.000029816</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000049725 0.000030073 0.000005381</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000000599 -0.000028255 0.000050597</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000064834 -0.000002196 -0.000075734</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000174979 -0.000344275 -0.000230465</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000148184 0.000015055 0.000046227</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000098767 0.000064235 -0.000001767</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000037456 -0.000207911 -0.000003896</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000167619 0.000057261 0.000003932</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000408829 -0.000098831 0.000009054</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000216163 0.000065072 -0.000003853</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000003870 0.000014193 0.000002262</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000008037 0.000007194 -0.000000637</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000004629 0.000024310 0.000004150</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000017713 -0.000005530 -0.000022615</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000005428 -0.000015937 -0.000002816</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000007323 0.000022890 0.000001341</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000008902 -0.000014932 0.000008929</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000005385 0.000017508 -0.000012294</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000027654 -0.000031316 0.000019507</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000016145 -0.000009824 0.000030152</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000007274 -0.000003271 0.000010916</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000029833 -0.000002549 0.000004795</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000045891 -0.000003863 -0.000000605</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000011879 -0.000025731 0.000001576</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.60837851"
                        y3="-1.70981991"
                        z3="0.0035648"/>
                  <atom elementType="O"
                        id="a3"
                        x3="5.68074819"
                        y3="1.01159842"
                        z3="-0.0104918"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.82307055"
                        y3="2.3718095"
                        z3="-0.01801627"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.96166056"
                        y3="0.61180784"
                        z3="-0.00836689"/>
                  <atom elementType="N"
                        id="a6"
                        x3="4.39610565"
                        y3="1.21260679"
                        z3="-0.01148385"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.460077"
                        y3="0.61266922"
                        z3="-0.00940254"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.89744761"
                        y3="2.0967659"
                        z3="-0.01942742"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.98026981"
                        y3="-0.1099277"
                        z3="-1.28034311"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.98254614"
                        y3="-0.09311049"
                        z3="1.27010494"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.15791401"
                        y3="-0.51565986"
                        z3="-0.00153099"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.69171264"
                        y3="-0.21963725"
                        z3="-0.00318566"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.20970075"
                        y3="-1.24899165"
                        z3="0.00213547"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.64087905"
                        y3="-1.10261591"
                        z3="0.00115757"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.68957149"
                        y3="-2.03772473"
                        z3="0.00606527"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.57655183"
                        y3="0.03601252"
                        z3="-0.00512323"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.92250992"
                        y3="-1.31296603"
                        z3="0.00210772"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.52783237"
                        y3="2.61864937"
                        z3="-0.92250204"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-5.9987499"
                        y3="2.16202798"
                        z3="-0.02061514"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.52907003"
                        y3="2.6303755"
                        z3="0.87726657"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.62788356"
                        y3="-1.153924"
                        z3="-1.29789116"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.62579829"
                        y3="0.40135441"
                        z3="-2.19359877"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-6.0853299"
                        y3="-0.10833733"
                        z3="-1.28527722"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.62984112"
                        y3="0.43048684"
                        z3="2.17704805"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-6.08762199"
                        y3="-0.09159469"
                        z3="1.27297854"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.63001048"
                        y3="-1.13666722"
                        z3="1.30228839"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.50066048"
                        y3="1.52505532"
                        z3="-0.01401031"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.3457317"
                        y3="0.82221341"
                        z3="-0.00880563"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.187277"
                        y3="-2.27237534"
                        z3="0.00754087"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.5668106"
                        y3="-3.11880784"
                        z3="0.01185854"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.93584675"
                        y3="-1.70526555"
                        z3="0.00409281"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">224.12869999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H14N2O4/c1-11(2,3)12-9(14)6-4-8-5-7-10(17-8)13(15)16/h4-7,12H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,13,15,12,17,14,11,16,7,5,6,2,3,4,1/E:(1,2,3)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:31OO1O1O1NNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s7;s7;s7;s2s5;s11;s12;s1s13;s14;s1s6;s15s16;s8;s8;s8;s9;s9;s9;s10;s10;s10;s5;s12;s13;s15;s17;/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-KIMIK2132</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000092315</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Jun-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">87</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H14N2O4)]</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="2.18902"
                        y3="0.20379"
                        z3="-0.00594"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.60838"
                        y3="-1.70982"
                        z3="0.00357"/>
                  <atom elementType="O"
                        id="a3"
                        x3="5.68075"
                        y3="1.0116"
                        z3="-0.01049"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.82307"
                        y3="2.37181"
                        z3="-0.01802"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.96166"
                        y3="0.61181"
                        z3="-0.00837"/>
                  <atom elementType="N"
                        id="a6"
                        x3="4.39611"
                        y3="1.21261"
                        z3="-0.01148"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.46008"
                        y3="0.61267"
                        z3="-0.0094"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.89745"
                        y3="2.09677"
                        z3="-0.01943"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.98027"
                        y3="-0.10993"
                        z3="-1.28034"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.98255"
                        y3="-0.09311"
                        z3="1.27011"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.15791"
                        y3="-0.51566"
                        z3="-0.00153"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.69171"
                        y3="-0.21964"
                        z3="-0.00319"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.2097"
                        y3="-1.24899"
                        z3="0.00214"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.64088"
                        y3="-1.10262"
                        z3="0.00116"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.68957"
                        y3="-2.03773"
                        z3="0.00607"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.57655"
                        y3="0.03601"
                        z3="-0.00512"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.92251"
                        y3="-1.31297"
                        z3="0.00211"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.52783"
                        y3="2.61865"
                        z3="-0.9225"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-5.99875"
                        y3="2.16203"
                        z3="-0.02062"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.52907"
                        y3="2.63038"
                        z3="0.87727"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.62788"
                        y3="-1.15392"
                        z3="-1.29789"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.6258"
                        y3="0.40135"
                        z3="-2.1936"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-6.08533"
                        y3="-0.10834"
                        z3="-1.28528"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.62984"
                        y3="0.43049"
                        z3="2.17705"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-6.08762"
                        y3="-0.0916"
                        z3="1.27298"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.63001"
                        y3="-1.13667"
                        z3="1.30229"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.50066"
                        y3="1.52506"
                        z3="-0.01401"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.34573"
                        y3="0.82221"
                        z3="-0.00881"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.18728"
                        y3="-2.27238"
                        z3="0.00754"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.56681"
                        y3="-3.11881"
                        z3="0.01186"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.93585"
                        y3="-1.70527"
                        z3="0.00409"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
               </bondArray>
               <formula concise="C 11 H 14 N 2 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">224.12869999999987</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/C11H14N2O4/c1-11(2,3)12-9(14)6-4-8-5-7-10(17-8)13(15)16/h4-7,12H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,13,15,12,17,14,11,16,7,5,6,2,3,4,1/E:(1,2,3)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:31OO1O1O1NNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s7;s7;s7;s2s5;s11;s12;s1s13;s14;s1s6;s15s16;s8;s8;s8;s9;s9;s9;s10;s10;s10;s5;s12;s13;s15;s17;/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-30001.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=000092315-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000092315</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">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">0.000411 0.000097 0.004280 0.001462</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">-9.521157e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1127.4812896792</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">198</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">464</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">198</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">63</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">63</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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="2.189018"
                                 y3="0.203792"
                                 z3="-0.005937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.608379"
                                 y3="-1.70982"
                                 z3="0.003565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.680748"
                                 y3="1.011598"
                                 z3="-0.010492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.823071"
                                 y3="2.371809"
                                 z3="-0.018016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.961661"
                                 y3="0.611808"
                                 z3="-0.008367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="4.396106"
                                 y3="1.212607"
                                 z3="-0.011484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.460077"
                                 y3="0.612669"
                                 z3="-0.009403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.897448"
                                 y3="2.096766"
                                 z3="-0.019427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.98027"
                                 y3="-0.109928"
                                 z3="-1.280343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.982546"
                                 y3="-0.09311"
                                 z3="1.270105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.157914"
                                 y3="-0.51566"
                                 z3="-0.001531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.691713"
                                 y3="-0.219637"
                                 z3="-0.003186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.209701"
                                 y3="-1.248992"
                                 z3="0.002135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.640879"
                                 y3="-1.102616"
                                 z3="0.001158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.689571"
                                 y3="-2.037725"
                                 z3="0.006065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.576552"
                                 y3="0.036013"
                                 z3="-0.005123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.92251"
                                 y3="-1.312966"
                                 z3="0.002108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.527832"
                                 y3="2.618649"
                                 z3="-0.922502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-5.99875"
                                 y3="2.162028"
                                 z3="-0.020615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.52907"
                                 y3="2.630375"
                                 z3="0.877267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.627884"
                                 y3="-1.153924"
                                 z3="-1.297891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.625798"
                                 y3="0.401354"
                                 z3="-2.193599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-6.08533"
                                 y3="-0.108337"
                                 z3="-1.285277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.629841"
                                 y3="0.430487"
                                 z3="2.177048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-6.087622"
                                 y3="-0.091595"
                                 z3="1.272979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.63001"
                                 y3="-1.136667"
                                 z3="1.302288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.50066"
                                 y3="1.525055"
                                 z3="-0.01401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.345732"
                                 y3="0.822213"
                                 z3="-0.008806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.187277"
                                 y3="-2.272375"
                                 z3="0.007541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.566811"
                                 y3="-3.118808"
                                 z3="0.011859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.935847"
                                 y3="-1.705266"
                                 z3="0.004093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 14 N 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">224.12869999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14N2O4/c1-11(2,3)12-9(14)6-4-8-5-7-10(17-8)13(15)16/h4-7,12H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,13,15,12,17,14,11,16,7,5,6,2,3,4,1/E:(1,2,3)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:31OO1O1O1NNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s7;s7;s7;s2s5;s11;s12;s1s13;s14;s1s6;s15s16;s8;s8;s8;s9;s9;s9;s10;s10;s10;s5;s12;s13;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 5.164980 0.000000 3.583957 8.724445 0.000000 2.714880 7.617330 2.302432 0.000000 5.166815 2.348384 8.651651 7.009300 0.000000 2.426721 7.589705 1.300273 1.293121 7.382256 0.000000 6.661656 2.970338 10.148669 8.467892 1.498417 8.876481 0.000000 7.334953 4.441899 10.633715 8.724855 2.439773 9.335521 1.547236 0.000000 7.288431 3.135912 10.794797 9.233163 2.492711 9.553823 1.551785 2.542886 0.000000 7.290251 3.139195 10.796580 9.234391 2.493066 9.555442 1.551850 2.542772 2.550504 0.000000 4.406069 1.276308 7.986064 6.641531 1.384644 6.778066 2.563814 3.785517 3.125008 3.126364 0.000000 2.911685 2.427818 6.490320 5.205678 2.417435 5.285574 3.859189 4.801478 4.476035 4.477558 1.495787 0.000000 2.455268 2.855510 5.919694 5.115374 3.676986 4.856505 5.027200 6.105533 5.466079 5.468386 2.478586 1.368264 0.000000 1.416760 4.292423 4.559669 4.102921 4.911488 3.598846 6.337506 7.279161 6.816692 6.819024 3.843872 2.494124 1.438644 0.000000 2.296758 5.308088 4.271508 4.552954 6.241527 3.671134 7.625109 8.640458 8.012347 8.015030 5.080832 3.839090 2.602282 1.405065 0.000000 1.397641 6.426615 2.319361 2.348804 6.563519 1.433905 8.057292 8.720985 8.652554 8.654539 5.760942 4.275915 3.603745 2.245739 2.255493 0.000000 2.303392 6.542936 2.914645 3.686171 7.148194 2.569630 8.600928 9.456130 9.074771 9.077218 6.132476 4.741988 3.713360 2.291307 1.430185 1.392653 0.000000 7.196367 4.824681 10.374463 8.403369 2.704800 9.079845 2.205062 1.106581 2.788886 3.516806 4.035913 4.859714 6.185291 7.263192 8.639153 8.555269 9.365937 0.000000 8.418696 5.146495 11.736024 9.824061 3.409874 10.438128 2.183610 1.103235 2.790341 2.790032 4.682136 5.816981 7.083815 8.307966 9.650158 9.808496 10.512255 1.784798 0.000000 7.197295 4.825941 10.375401 8.403966 2.704761 9.080678 2.205013 1.106572 3.516834 2.788787 4.036360 4.860357 6.186380 7.264369 8.640540 8.556310 9.367233 1.799808 1.784797 0.000000 7.069844 2.466011 10.612011 9.245946 2.748996 9.417415 2.192991 3.503444 1.102003 2.801020 2.861587 4.247658 5.010123 6.402152 7.485089 8.390469 8.650117 3.792523 3.808707 4.366005 0.000000 7.160071 3.654390 10.552878 8.944230 2.754793 9.317430 2.200643 2.770422 1.105032 3.516960 3.425862 4.545389 5.561200 6.808093 8.018868 8.497143 8.990750 2.557671 3.115579 3.795801 1.794767 0.000000 8.378483 4.039189 11.887806 10.292399 3.450567 10.640862 2.188413 2.806407 1.105072 2.783225 4.151929 5.545020 6.525790 7.895430 9.076838 9.747389 10.161956 3.161306 2.600274 3.820875 1.793756 1.793061 0.000000 7.163355 3.659406 10.556101 8.946438 2.755311 9.320360 2.200586 2.769946 3.516874 1.105034 3.428093 4.548069 5.565255 6.812256 8.023654 8.500727 8.995149 3.795480 3.114782 2.557165 3.819105 4.370746 3.794269 0.000000 8.380075 4.041682 11.889443 10.293535 3.450834 10.642337 2.188468 2.806377 2.783167 1.105081 4.152928 5.546244 6.527702 7.897431 9.079186 9.749158 10.164133 3.820799 2.600019 3.161454 3.141457 3.794350 2.558312 1.793052 0.000000 7.071593 2.470259 10.613678 9.247010 2.749249 9.418909 2.193077 3.503362 2.801224 1.101966 2.863015 4.249163 5.012566 6.404541 7.487881 8.392387 8.652580 4.366066 3.808531 3.792287 2.600237 3.819261 3.141801 1.794764 1.793786 0.000000 4.872256 3.236716 8.197505 6.380171 1.023022 6.903840 2.161431 2.464036 3.228813 3.229112 2.069335 2.513236 3.878357 4.904817 6.295419 6.256983 7.022232 2.476031 3.555617 2.475996 3.653815 3.244923 4.139317 3.245339 4.139589 3.653975 0.000000 2.609101 3.395720 6.029455 4.447499 2.624377 4.757882 4.119678 4.726808 4.895369 4.896271 2.252545 1.097810 2.144415 2.766169 4.170435 4.000304 4.772525 4.642411 5.809635 4.642725 4.889139 4.823837 5.953007 4.825453 5.953765 4.889910 2.266656 0.000000 3.431962 2.485602 6.724472 6.136122 4.001996 5.757852 5.155636 6.424627 5.413650 5.416444 2.639989 2.113836 1.097695 2.170376 2.886402 4.415340 4.220290 6.605113 7.310126 6.606402 4.761730 5.629770 6.414162 5.634589 6.416479 4.764880 4.446648 3.098685 0.000000 3.344057 5.363572 5.172751 5.632580 6.669476 4.701917 7.956226 9.105952 8.226881 8.229874 5.394403 4.361582 3.008700 2.218670 1.088046 3.312516 2.258114 9.171990 10.062660 9.173525 7.572308 8.305974 9.252299 8.311278 9.254926 7.575508 6.873529 4.900508 2.881227 0.000000 3.345097 7.544227 2.817169 4.226263 8.230408 2.967414 9.677623 10.542755 10.125426 10.127998 7.192819 5.820359 4.748120 3.349628 2.270746 2.209032 1.086626 10.445862 11.598361 10.447242 9.667683 10.034578 11.210665 10.039201 11.212978 9.670276 8.107832 5.855202 5.154418 2.758712 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H14N2O4</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.341937"
                                 y3="0.169008"
                                 z3="0.000237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.448692"
                                 y3="-1.761509"
                                 z3="-0.000329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.8308"
                                 y3="0.989117"
                                 z3="-0.000241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.968345"
                                 y3="2.342799"
                                 z3="0.000014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.810147"
                                 y3="0.558891"
                                 z3="0.000684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="4.545459"
                                 y3="1.185603"
                                 z3="0.000036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.308557"
                                 y3="0.554481"
                                 z3="-0.00017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.751152"
                                 y3="2.037062"
                                 z3="-0.001894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.826378"
                                 y3="-0.162869"
                                 z3="-1.275045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.828362"
                                 y3="-0.160233"
                                 z3="1.275457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.002435"
                                 y3="-0.56576"
                                 z3="0.001159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.537285"
                                 y3="-0.264572"
                                 z3="0.000976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.367748"
                                 y3="-1.29076"
                                 z3="0.000469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.798401"
                                 y3="-1.139342"
                                 z3="0.000136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.85038"
                                 y3="-2.070765"
                                 z3="-0.000278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.730053"
                                 y3="0.006114"
                                 z3="-0.000045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.080759"
                                 y3="-1.341658"
                                 z3="-0.000352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.3835"
                                 y3="2.565254"
                                 z3="-0.902099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-5.852677"
                                 y3="2.098451"
                                 z3="-0.002589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.384531"
                                 y3="2.566973"
                                 z3="0.897708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.470321"
                                 y3="-1.205504"
                                 z3="-1.298437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.473834"
                                 y3="0.354725"
                                 z3="-2.185487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.931437"
                                 y3="-0.165142"
                                 z3="-1.27984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.477377"
                                 y3="0.359555"
                                 z3="2.185255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.933436"
                                 y3="-0.162625"
                                 z3="1.27847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.47215"
                                 y3="-1.202704"
                                 z3="1.301798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.352365"
                                 y3="1.473773"
                                 z3="0.000062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.194975"
                                 y3="0.778505"
                                 z3="0.001105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.025624"
                                 y3="-2.315548"
                                 z3="0.000234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.731427"
                                 y3="-3.152289"
                                 z3="-0.000477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.095471"
                                 y3="-1.730392"
                                 z3="-0.000667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 14 N 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">224.12869999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14N2O4/c1-11(2,3)12-9(14)6-4-8-5-7-10(17-8)13(15)16/h4-7,12H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,13,15,12,17,14,11,16,7,5,6,2,3,4,1/E:(1,2,3)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:31OO1O1O1NNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s7;s7;s7;s2s5;s11;s12;s1s13;s14;s1s6;s15s16;s8;s8;s8;s9;s9;s9;s10;s10;s10;s5;s12;s13;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1396659 0.1529580 0.1390890</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= 8515 NPrTT= 43764 LenC2= 7075 LenP2D= 22886.</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= 198 RedAO= T EigKep= 1.85D-03 NBF= 198</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198</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= 194 194 194 194 194 MxSgAt= 31 MxSgA2= 31.</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">-836.296466484755</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.317482930127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021016445372</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-834.215329720351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.102153209776</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.485667408606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.270337688255</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.394705862597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.090961546010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.718426771171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.323720908575</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.570548145042</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.147878626129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.780217892566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.209669747524</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.818829482114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.038611589548</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.826138961858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007309479744</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.827208834422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001069872564</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.827370250843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000161416422</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.827378400571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008149728</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.827402964076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024563505</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.827411117515</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008153439</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.827413381232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002263717</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.827432349921</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018968689</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.827431939485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000410437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.827432379526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000440042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.827432458373</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000078846</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.827432538731</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000080358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.827432546974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008243</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.827432547712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000738</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.827432547736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-836.827432547749</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</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">-836.827432548</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">25</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.330245943806e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.209793270084e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.412459953476e+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=198154075.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      139324 IEndB=      139324 NGot=  4160749568 MDV=  3966535694</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3966535694 LenY=  3966496049</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=  19701 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=    31.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     32 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=1111111111111111111111111111111</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= 4160749056 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=198024023.</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= 19701 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 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 0 Test12= 8.86D-15 1.04D-09 XBig12= 1.32D+03 2.90D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 93 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 1 Test12= 8.86D-15 1.04D-09 XBig12= 1.08D+03 1.15D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 2 Test12= 8.86D-15 1.04D-09 XBig12= 2.78D+00 1.89D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 3 Test12= 8.86D-15 1.04D-09 XBig12= 2.38D-03 7.45D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 4 Test12= 8.86D-15 1.04D-09 XBig12= 4.33D-07 7.64D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">15 vectors produced by pass 5 Test12= 8.86D-15 1.04D-09 XBig12= 5.53D-11 1.57D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.86D-15 1.04D-09 XBig12= 6.58D-15 8.83D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 452 with 96 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 186.73 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">313.216 1.120 163.651 -0.020 0.012 83.334</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">629.203 -2.628 396.198 -0.068 0.058 123.898</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">PT1146.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-20T03:20:41.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="63">-18.87332 -18.80345 -18.80144 -18.73772 -14.22082 -14.03778 -10.03333 -10.01150 -10.01128 -9.96451 -9.96162 -9.95344 -9.94830 -9.94060 -9.90326 -9.88580 -9.88572 -1.11545 -1.06507 -0.95615 -0.94951 -0.85572 -0.78808 -0.78254 -0.74644 -0.72816 -0.66581 -0.63564 -0.62286 -0.60344 -0.58267 -0.54968 -0.53145 -0.51746 -0.49904 -0.48466 -0.47575 -0.45787 -0.44641 -0.42828 -0.42735 -0.41296 -0.40965 -0.40083 -0.39207 -0.38140 -0.37955 -0.36569 -0.35293 -0.34743 -0.34072 -0.33153 -0.32676 -0.30918 -0.30231 -0.29932 -0.29430 -0.26778 -0.26079 -0.24190 -0.23088 -0.22583 -0.21101</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="135">-0.15045 -0.10290 -0.03031 -0.00258 0.03165 0.03330 0.03980 0.06670 0.07871 0.09210 0.09820 0.10274 0.10404 0.10660 0.11851 0.11903 0.12523 0.13702 0.14785 0.15507 0.15525 0.15935 0.16611 0.17345 0.18261 0.19133 0.20225 0.20369 0.21671 0.22166 0.23399 0.23495 0.25094 0.26021 0.26654 0.26960 0.27478 0.27985 0.28363 0.29271 0.29384 0.30113 0.30745 0.31288 0.33726 0.33815 0.35646 0.35979 0.36366 0.36561 0.37264 0.37574 0.37785 0.38368 0.39287 0.40455 0.41525 0.42063 0.43351 0.46238 0.46953 0.47692 0.49575 0.49999 0.51655 0.53324 0.55312 0.55315 0.56122 0.57626 0.59977 0.62327 0.62828 0.64070 0.64708 0.66711 0.71309 0.71597 0.74205 0.75526 0.75705 0.78433 0.78439 0.81007 0.82414 0.84136 0.85422 0.86499 0.89492 0.91006 0.92060 0.94424 0.94988 0.96124 0.97818 1.01252 1.02579 1.06029 1.07594 1.09939 1.12441 1.12890 1.13263 1.14691 1.16863 1.19569 1.23204 1.24455 1.25985 1.28726 1.31705 1.34672 1.36451 1.49441 1.55758 1.70392 1.70825 1.72790 22.25604 22.38582 22.44171 22.50524 22.50776 22.58816 22.62421 22.62518 22.63842 22.68425 22.72123 31.32947 31.51117 41.44563 41.47364 41.54322 41.56891</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="31">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="31">O O O O N N C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="31">-0.227354 -0.294431 -0.214079 -0.199547 -0.440133 0.049763 0.310491 -0.751131 -0.691373 -0.691241 0.275758 -0.347428 -0.258585 0.400415 -0.350355 0.272681 -0.303830 0.219878 0.231857 0.219854 0.270400 0.208385 0.207903 0.208407 0.207956 0.270187 0.308328 0.247703 0.288443 0.275823 0.295256</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">O O O O N N C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.227354 -0.294431 -0.214079 -0.199547 -0.131805 0.049763 0.310491 -0.079542 -0.004685 -0.004692 0.275758 -0.099725 0.029858 0.400415 -0.074532 0.272681 -0.008574</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">-1.41918692e+00 -5.35781654e-01 6.54410071e-05</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.13216210e+02 1.11955377e+00 1.63651013e+02 -2.03958381e-02 1.16397511e-02 8.33344334e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-6.0357 0.0003 0.0005 0.0009 3.9318 4.3894 30.3383 39.1443 41.5404</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="87">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="87">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="87">30.3370 39.1143 41.5309 65.2942 101.6337 116.9709 120.4940 176.2802 189.2264 193.4974 197.1991 225.3766 248.9449 255.4044 275.1089 312.1456 332.2283 347.1780 399.0209 411.0803 433.2682 456.8690 484.7546 513.5389 535.1614 564.0722 633.6532 666.4702 679.6173 706.0023 731.3154 765.0403 792.6851 816.1693 888.9196 905.3549 906.9962 911.2675 914.8714 923.9358 924.3522 951.5541 975.5039 986.9775 1027.4412 1033.0345 1039.5115 1131.1329 1164.9174 1190.2745 1217.4462 1229.2675 1234.6371 1243.4080 1267.8275 1287.5633 1315.1828 1345.2286 1369.5411 1371.9847 1374.5629 1399.3802 1449.2690 1456.1530 1465.4095 1472.3562 1484.7508 1484.8735 1491.5940 1501.4344 1541.6718 1579.6447 1653.7502 2974.2083 2984.2791 2988.6317 3065.8406 3079.3878 3082.9464 3094.2962 3104.9639 3109.4086 3122.7668 3130.2809 3231.7069 3259.6315 3525.8663</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="87">3.9550 4.9665 6.3015 8.8248 4.7406 4.4536 5.1328 5.8989 1.0563 6.5980 2.7013 3.9836 1.1321 1.0596 5.1582 2.9353 2.3593 3.4349 2.7833 8.7091 3.2789 2.5469 4.8924 1.2966 4.2785 5.4162 3.8104 6.9825 9.0111 5.4031 10.9207 3.8410 4.7928 1.3350 2.0044 3.4028 1.4043 5.2197 1.6933 2.2347 3.1880 1.2085 3.6397 1.1138 1.2503 1.3866 1.5117 4.1268 1.7986 1.8993 3.4644 2.4981 3.0626 2.0988 2.0412 8.2902 1.8237 8.8386 3.7427 1.2013 1.2242 1.2228 1.0469 1.4223 1.0530 1.0478 1.0558 2.7934 1.9148 1.0695 5.9793 6.0938 6.3692 1.0366 1.0354 1.0363 1.1003 1.1003 1.0996 1.0980 1.1003 1.0996 1.0954 1.0873 1.0962 1.1032 1.0775</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="87">0.0021 0.0045 0.0064 0.0222 0.0289 0.0359 0.0439 0.1080 0.0223 0.1456 0.0619 0.1192 0.0413 0.0407 0.2300 0.1685 0.1534 0.2439 0.2611 0.8671 0.3627 0.3132 0.6774 0.2015 0.7220 1.0153 0.9014 1.8274 2.4522 1.5867 3.4412 1.3245 1.7743 0.5240 0.9332 1.6433 0.6806 2.5538 0.8350 1.1240 1.6049 0.6447 2.0407 0.6393 0.7776 0.8718 0.9624 3.1110 1.4381 1.5854 3.0253 2.2240 2.7505 1.9118 1.9332 8.0975 1.8585 9.4238 4.1361 1.3323 1.3627 1.4109 1.2955 1.7768 1.3323 1.3383 1.3713 3.6287 2.5100 1.4205 8.3730 8.9589 10.2630 5.4026 5.4330 5.4535 6.0936 6.1474 6.1579 6.1939 6.2501 6.2636 6.2935 6.2774 6.7455 6.9064 7.8925</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="87">5.4894 0.8450 3.2346 2.7426 6.5432 2.9521 1.0728 0.1320 0.5391 0.1506 1.3717 6.9339 0.4902 0.1007 2.8162 7.4796 0.6243 4.7514 0.5278 4.8490 2.7466 0.3073 3.3944 79.7339 1.9238 1.6092 0.0968 10.6261 9.9895 0.0707 18.3948 4.3710 0.5228 70.9369 3.0660 3.6236 6.5637 8.3393 0.5801 6.0162 1.5826 0.5686 20.9707 59.9306 31.6564 0.0206 0.6762 65.7686 13.7642 75.0053 427.6709 94.5980 21.5366 65.0999 12.1863 83.5852 33.2635 121.5316 22.1888 31.5706 36.0884 48.8075 0.3762 150.7308 3.9837 0.8679 9.4607 74.3565 327.1142 14.0132 31.2223 100.7603 13.5127 22.8617 33.8799 36.4085 24.7546 30.0787 26.4917 63.6737 1.8152 20.5725 4.3168 0.0815 0.4726 4.9697 29.7187</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="31">8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                        id="a2"
                        x3="-2.608379"
                        y3="-1.70982"
                        z3="0.003565"/>
                  <atom elementType="O"
                        id="a3"
                        x3="5.680748"
                        y3="1.011598"
                        z3="-0.010492"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.823071"
                        y3="2.371809"
                        z3="-0.018016"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.961661"
                        y3="0.611808"
                        z3="-0.008367"/>
                  <atom elementType="N"
                        id="a6"
                        x3="4.396106"
                        y3="1.212607"
                        z3="-0.011484"/>
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                        id="a7"
                        x3="-4.460077"
                        y3="0.612669"
                        z3="-0.009403"/>
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                        id="a8"
                        x3="-4.897448"
                        y3="2.096766"
                        z3="-0.019427"/>
                  <atom elementType="C"
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                        x3="-4.98027"
                        y3="-0.109928"
                        z3="-1.280343"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.982546"
                        y3="-0.09311"
                        z3="1.270105"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.157914"
                        y3="-0.51566"
                        z3="-0.001531"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.691713"
                        y3="-0.219637"
                        z3="-0.003186"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.209701"
                        y3="-1.248992"
                        z3="0.002135"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.640879"
                        y3="-1.102616"
                        z3="0.001158"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.689571"
                        y3="-2.037725"
                        z3="0.006065"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.576552"
                        y3="0.036013"
                        z3="-0.005123"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.92251"
                        y3="-1.312966"
                        z3="0.002108"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.527832"
                        y3="2.618649"
                        z3="-0.922502"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-5.99875"
                        y3="2.162028"
                        z3="-0.020615"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.52907"
                        y3="2.630375"
                        z3="0.877267"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.627884"
                        y3="-1.153924"
                        z3="-1.297891"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.625798"
                        y3="0.401354"
                        z3="-2.193599"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-6.08533"
                        y3="-0.108337"
                        z3="-1.285277"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.629841"
                        y3="0.430487"
                        z3="2.177048"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-6.087622"
                        y3="-0.091595"
                        z3="1.272979"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.63001"
                        y3="-1.136667"
                        z3="1.302288"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.50066"
                        y3="1.525055"
                        z3="-0.01401"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.345732"
                        y3="0.822213"
                        z3="-0.008806"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.187277"
                        y3="-2.272375"
                        z3="0.007541"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.566811"
                        y3="-3.118808"
                        z3="0.011859"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.935847"
                        y3="-1.705266"
                        z3="0.004093"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">224.12869999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H14N2O4/c1-11(2,3)12-9(14)6-4-8-5-7-10(17-8)13(15)16/h4-7,12H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,13,15,12,17,14,11,16,7,5,6,2,3,4,1/E:(1,2,3)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:31OO1O1O1NNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s7;s7;s7;s2s5;s11;s12;s1s13;s14;s1s6;s15s16;s8;s8;s8;s9;s9;s9;s10;s10;s10;s5;s12;s13;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
