<?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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000095006</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-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="-5.6473"
                        y3="0.2639"
                        z3="0.0438"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.8863"
                        y3="-0.0280"
                        z3="1.3500"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.8947"
                        y3="2.1800"
                        z3="-0.7332"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.2501"
                        y3="-2.4228"
                        z3="-0.3399"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.8904"
                        y3="-0.2947"
                        z3="0.2087"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.6345"
                        y3="-0.1633"
                        z3="-0.6448"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.7081"
                        y3="-0.2005"
                        z3="1.4180"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.6462"
                        y3="-0.6197"
                        z3="-1.0056"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.7396"
                        y3="-0.2985"
                        z3="-1.0006"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.9036"
                        y3="0.7112"
                        z3="1.1802"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.8486"
                        y3="0.3060"
                        z3="-1.1417"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.5035"
                        y3="-0.1954"
                        z3="0.2952"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.6795"
                        y3="0.7331"
                        z3="-0.1495"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.7847"
                        y3="-0.6450"
                        z3="-0.0320"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.3080"
                        y3="1.0509"
                        z3="-0.5450"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.4819"
                        y3="-1.2282"
                        z3="-0.3508"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.7504"
                        y3="1.5700"
                        z3="0.0878"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.9665"
                        y3="-1.2588"
                        z3="0.3290"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.9582"
                        y3="0.9703"
                        z3="0.4557"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.0653"
                        y3="-0.4305"
                        z3="0.5749"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.1178"
                        y3="0.1573"
                        z3="2.2668"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.0472"
                        y3="-1.2183"
                        z3="1.6440"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.9809"
                        y3="-1.6573"
                        z3="-0.8903"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.0291"
                        y3="-0.5636"
                        z3="-1.9038"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.0314"
                        y3="0.5167"
                        z3="-1.6689"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.9100"
                        y3="-1.2766"
                        z3="-1.4592"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.5702"
                        y3="0.6917"
                        z3="2.0478"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.5896"
                        y3="1.7496"
                        z3="1.0208"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.5363"
                        y3="1.3401"
                        z3="-1.3300"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.4751"
                        y3="-0.0129"
                        z3="-1.9806"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.6686"
                        y3="2.6466"
                        z3="-0.0042"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.0492"
                        y3="-2.3353"
                        z3="0.4204"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.8287"
                        y3="1.5905"
                        z3="0.6527"/>
                  <atom elementType="H"
                        id="a34"
                        x3="6.0169"
                        y3="-0.8703"
                        z3="0.8622"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
               </bondArray>
               <formula concise="C 14 H 14 N 2 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">260.1607999999998</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/C14H14N2O4/c17-12(15-5-7-20-8-6-15)9-16-13(18)10-3-1-2-4-11(10)14(16)19/h1-4H,5-9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,17,18,7,8,10,11,9,13,14,12,15,16,5,6,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)(18,19)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:34OO1O1O1NNCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6;s1s7;s1s8;s2s5s9;;s13;s3s6s13;s4s6s14;s13;s14;s17;s18s19;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s17;s18;s19;s20;/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-3359.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=000095006.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000095006</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">16 16 16 16 14 14 12 12 12 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="34">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 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="34">0 0 0 0 2 2 0 0 0 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="34">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="36">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 R32 R33 R34 R35 R36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 13 13 13 14 14 17 17 18 18 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">10 11 12 15 16 7 8 12 9 15 16 10 21 22 11 23 24 12 25 26 27 28 29 30 14 15 17 16 18 19 31 20 32 20 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.4299 1.4301 1.2335 1.217 1.2169 1.4628 1.4668 1.3931 1.4258 1.3921 1.3923 1.5222 1.094 1.0963 1.5236 1.0963 1.0912 1.5077 1.0938 1.0936 1.0943 1.0965 1.0965 1.0945 1.3871 1.4623 1.3797 1.4625 1.3798 1.3978 1.0836 1.3978 1.0835 1.4099 1.0868 1.087</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="64">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">10 7 7 8 9 9 15 5 5 5 10 10 21 5 5 5 11 11 23 6 6 6 12 12 25 1 1 1 7 7 27 1 1 1 8 8 29 2 2 5 14 14 15 13 13 16 3 3 6 4 4 6 13 13 19 14 14 20 17 17 20 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">11 8 12 12 15 16 16 10 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 7 27 28 27 28 28 8 29 30 29 30 30 5 9 9 15 17 17 16 18 18 6 13 13 6 14 14 19 31 31 20 32 32 20 33 33 19 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="64">111.0472 114.244 120.0369 125.4628 124.531 124.5211 110.9478 110.3921 111.1508 106.4704 110.4316 110.2014 108.0934 110.2425 106.2574 112.2503 110.0904 109.9712 107.9312 105.5051 109.8099 109.8526 109.8153 110.0358 111.6412 110.1994 107.921 109.2481 110.1147 111.4088 107.8533 110.4161 109.2195 107.8854 111.3198 110.0709 107.8294 124.117 119.3858 116.4968 108.0565 121.9525 129.991 108.0681 121.9447 129.9871 129.3337 124.1913 106.4748 129.5513 123.9978 106.4508 117.1111 121.9692 120.9197 117.1111 121.9662 120.9227 120.9405 119.6675 119.392 120.94 119.6645 119.3955</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="92">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="92">11 11 11 10 10 10 8 8 8 12 12 12 7 7 7 12 12 12 7 7 8 8 15 15 15 16 16 16 9 9 16 16 9 9 15 15 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 25 25 26 26 15 15 17 17 14 14 17 17 14 14 15 15 13 13 18 18 13 13 16 16 13 13 31 31 14 14 32 32 17 17 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">10 10 10 11 11 11 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 9 9 9 9 9 9 15 15 15 15 16 16 16 16 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="92">7 27 28 8 29 30 10 21 22 10 21 22 11 23 24 11 23 24 2 9 2 9 12 25 26 12 25 26 3 13 3 13 4 14 4 14 1 27 28 1 27 28 1 27 28 1 29 30 1 29 30 1 29 30 2 5 2 5 2 5 16 18 16 18 3 6 3 6 19 31 19 31 4 6 4 6 20 32 20 32 20 33 20 33 19 34 19 34 18 34 18 34</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="92">-61.6802 178.0478 61.0334 61.5498 -61.1748 -178.1256 -50.4328 -173.3313 69.1762 135.0691 12.1706 -105.3219 50.1218 -69.1467 173.0911 -135.7272 105.0043 -12.7579 -0.0019 -179.7884 -173.8402 6.3733 -88.0028 30.2817 153.4308 91.9988 -149.7166 -26.5676 -0.3037 179.5682 179.6948 -0.4332 0.3055 -179.566 -179.693 0.4355 54.8279 173.7691 -66.6083 178.1451 -62.9136 56.709 -62.5004 56.4409 176.0635 -54.3345 67.1539 -173.3395 62.5758 -175.9358 -56.4291 -178.6267 -57.1384 62.3683 -0.0076 179.7895 -118.2886 61.5085 118.4364 -61.7665 0.004 179.9206 -179.9182 -0.0016 -179.864 0.2557 0.0498 -179.8305 -0.0312 179.9813 -179.9346 0.0779 179.8574 -0.2621 -0.0503 179.8302 0.0218 -179.9684 179.9183 -0.0718 0.0437 -179.9881 -179.9687 -0.0005 -0.0087 179.9935 179.9815 -0.0163 -0.0246 179.9732 -179.9928 0.0049</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">202</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">204</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">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 11026 NPrTT= 57078 LenC2= 9480 LenP2D= 30734.</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= 228 RedAO= T EigKep= 6.39D-04 NBF= 228</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228</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 11 out of a maximum of 202</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="96">0.00132 0.00641 0.00764 0.00812 0.01119 0.01241 0.01588 0.01644 0.01682 0.01742 0.01921 0.01996 0.02020 0.02063 0.02069 0.02234 0.02243 0.02250 0.03411 0.03568 0.03586 0.04247 0.04424 0.05025 0.05236 0.05594 0.05666 0.05791 0.06159 0.06387 0.06888 0.09007 0.09049 0.09125 0.09284 0.09746 0.10925 0.11565 0.11656 0.13166 0.13222 0.15861 0.15990 0.16000 0.16000 0.16848 0.17571 0.22000 0.22226 0.22828 0.23574 0.24018 0.24477 0.24537 0.24740 0.24986 0.24998 0.25028 0.25242 0.27622 0.28622 0.30020 0.32323 0.34082 0.34088 0.34102 0.34158 0.34310 0.34331 0.34360 0.34402 0.34568 0.34578 0.34616 0.35012 0.35171 0.35210 0.35297 0.35565 0.35615 0.36947 0.38307 0.39896 0.40455 0.42406 0.42921 0.43306 0.45484 0.45935 0.47496 0.48026 0.48242 0.49495 0.86891 0.93259 0.96659</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.18621482D-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">0.00151252 0.00000151 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000115 0.00000081 0.00000081</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="192">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 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="192">2.79051 2.77539 2.39365 2.37154 2.37156 2.80148 2.79499 2.61955 2.74255 2.69453 2.69426 2.90800 2.08381 2.09463 2.92133 2.09608 2.08149 2.94006 2.08810 2.08787 2.08219 2.09941 2.10149 2.08333 2.67751 2.83034 2.65035 2.82998 2.65035 2.68223 2.06815 2.68221 2.06818 2.67983 2.06980 2.06981 1.92062 1.98871 2.08817 2.20526 2.15666 2.15479 1.96036 1.91680 1.88124 1.90336 1.94896 1.91283 1.89989 1.91509 1.90579 1.93766 1.90307 1.91348 1.88825 1.92571 1.88660 1.88988 1.92505 1.92559 1.91022 1.93594 1.83975 1.91459 1.93837 1.92076 1.91285 1.93850 1.91972 1.84370 1.91498 1.93336 1.91249 2.14090 2.11216 2.03013 1.89421 2.11939 2.26958 1.89404 2.11966 2.26949 2.17692 2.26828 1.83771 2.17664 2.26829 1.83802 2.05191 2.10816 2.12311 2.05185 2.10802 2.12330 2.11184 2.08843 2.08291 2.11171 2.08848 2.08300 -1.04114 -3.14066 1.08443 1.03860 -1.08483 3.13589 -0.93337 -3.06021 1.16301 2.25437 0.12753 -1.93243 0.92856 -1.15633 3.04644 -2.26284 1.93545 -0.14496 -0.03665 3.10590 -3.12587 0.01668 -1.49620 0.61011 2.67795 1.47138 -2.70549 -0.63765 -0.15165 3.01292 -3.13646 0.02810 0.14954 -3.01343 3.13455 -0.02842 0.97115 3.01101 -1.15081 3.05707 -1.18626 0.93511 -1.11947 0.92039 3.04176 -0.96860 1.15760 -3.01182 1.11796 -3.03903 -0.92527 -3.10094 -0.97474 1.13902 0.04369 -3.09884 -2.03945 1.10120 2.13125 -1.01128 -0.00052 3.14131 3.14154 0.00020 -3.13313 -0.01617 0.00793 3.12489 -0.00248 -3.13997 3.13970 0.00221 3.13568 0.01702 -0.00618 -3.12485 0.00217 3.13959 -3.13912 -0.00170 0.00241 -3.13717 3.13986 0.00028 -0.00222 3.13731 -3.13960 -0.00008 -0.00007 -3.13960 3.13952 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="192">0.00007 0.00004 0.00004 0.00003 0.00001 0.00002 0.00000 0.00002 -0.00004 -0.00004 -0.00002 -0.00003 -0.00001 -0.00003 0.00000 -0.00002 -0.00002 -0.00007 0.00000 0.00000 -0.00002 -0.00003 -0.00004 -0.00001 -0.00001 -0.00008 -0.00003 -0.00008 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00004 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="192">0.00011 0.00016 0.00007 0.00009 0.00004 0.00013 -0.00016 -0.00005 -0.00007 -0.00005 -0.00001 -0.00003 -0.00006 -0.00012 0.00003 -0.00008 -0.00004 -0.00017 -0.00002 0.00001 -0.00003 -0.00015 -0.00013 -0.00010 -0.00001 -0.00023 -0.00004 -0.00021 -0.00004 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 0.00022 0.00000 0.00010 -0.00004 0.00007 0.00010 -0.00005 -0.00004 -0.00005 -0.00018 -0.00018 0.00016 0.00028 -0.00016 -0.00002 0.00002 0.00007 -0.00001 0.00010 -0.00003 -0.00014 0.00015 0.00008 -0.00002 -0.00004 0.00006 -0.00025 -0.00007 0.00006 -0.00006 0.00026 0.00000 0.00003 -0.00030 -0.00002 0.00001 0.00028 -0.00003 -0.00005 0.00009 0.00000 -0.00003 0.00003 0.00002 -0.00004 0.00002 -0.00003 0.00000 0.00004 -0.00002 0.00002 0.00001 0.00007 -0.00010 0.00003 0.00007 -0.00009 0.00002 -0.00004 -0.00007 0.00010 -0.00003 -0.00007 0.00010 0.00054 0.00058 0.00046 -0.00032 -0.00031 -0.00049 -0.00037 -0.00010 -0.00031 -0.00199 -0.00172 -0.00193 0.00055 0.00057 0.00045 0.00231 0.00232 0.00220 0.00005 0.00029 -0.00179 -0.00156 -0.00175 -0.00175 -0.00179 -0.00083 -0.00084 -0.00088 0.00081 0.00044 -0.00002 -0.00040 -0.00068 -0.00045 0.00015 0.00038 -0.00029 -0.00053 -0.00020 -0.00049 -0.00073 -0.00041 -0.00014 -0.00038 -0.00006 -0.00015 -0.00013 0.00021 -0.00023 -0.00021 0.00013 -0.00007 -0.00005 0.00029 0.00067 0.00044 0.00082 0.00058 0.00083 0.00060 -0.00003 0.00027 -0.00030 0.00000 -0.00015 0.00025 0.00015 0.00055 0.00006 0.00001 -0.00028 -0.00032 0.00004 -0.00021 -0.00028 -0.00053 -0.00006 -0.00006 0.00031 0.00031 -0.00005 -0.00003 0.00000 0.00002 0.00007 0.00001 0.00007 0.00001 -0.00002 0.00005 -0.00004 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="192">0.00010 0.00003 0.00000 0.00002 0.00000 -0.00006 0.00011 0.00006 -0.00004 -0.00008 -0.00004 -0.00002 0.00003 -0.00001 0.00004 -0.00001 0.00000 -0.00007 0.00002 0.00000 -0.00001 0.00003 -0.00002 0.00006 0.00003 -0.00004 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00017 0.00018 0.00007 0.00010 0.00000 -0.00009 -0.00006 -0.00008 0.00003 0.00015 0.00005 0.00019 0.00000 0.00010 -0.00011 -0.00010 -0.00008 0.00001 -0.00003 -0.00003 0.00005 -0.00001 0.00002 0.00005 -0.00003 0.00005 -0.00011 0.00007 -0.00004 -0.00004 -0.00017 0.00011 -0.00010 0.00016 0.00004 -0.00004 -0.00008 0.00012 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00003 0.00001 -0.00004 0.00003 0.00001 -0.00004 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00013 -0.00001 0.00003 -0.00023 0.00004 0.00001 -0.00001 0.00005 0.00007 -0.00017 -0.00011 -0.00010 -0.00013 -0.00010 -0.00006 0.00004 0.00007 0.00011 0.00007 -0.00016 -0.00012 -0.00035 -0.00085 -0.00080 -0.00082 0.00044 0.00048 0.00047 0.00072 0.00077 -0.00044 -0.00040 -0.00053 -0.00076 0.00063 0.00040 0.00020 0.00013 0.00006 0.00008 0.00001 -0.00006 0.00026 0.00019 0.00011 0.00029 -0.00002 0.00007 0.00033 0.00002 0.00011 0.00011 -0.00020 -0.00010 -0.00011 0.00012 -0.00010 0.00012 -0.00015 0.00008 0.00001 0.00012 -0.00013 -0.00002 0.00028 0.00023 0.00043 0.00038 0.00001 0.00001 -0.00016 -0.00015 -0.00049 -0.00024 -0.00061 -0.00037 0.00003 0.00001 0.00017 0.00015 -0.00002 0.00001 -0.00002 0.00000 -0.00004 -0.00001 -0.00002 0.00002 0.00004 0.00000 0.00001 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="192">0.00021 0.00019 0.00007 0.00010 0.00004 0.00008 -0.00005 0.00001 -0.00011 -0.00012 -0.00005 -0.00005 -0.00003 -0.00013 0.00008 -0.00009 -0.00004 -0.00023 0.00000 0.00001 -0.00004 -0.00012 -0.00014 -0.00003 0.00002 -0.00027 -0.00005 -0.00023 -0.00005 -0.00003 -0.00001 -0.00003 -0.00001 -0.00005 -0.00003 -0.00002 0.00023 0.00000 -0.00007 0.00015 0.00014 0.00020 -0.00005 -0.00013 -0.00011 -0.00026 -0.00015 0.00031 0.00033 0.00003 -0.00003 0.00012 -0.00004 -0.00011 0.00002 -0.00001 -0.00017 0.00012 0.00013 -0.00004 -0.00002 0.00012 -0.00029 -0.00002 -0.00005 0.00001 0.00022 -0.00004 -0.00014 -0.00019 -0.00012 0.00017 0.00032 -0.00008 -0.00013 0.00021 -0.00002 -0.00003 0.00005 -0.00001 -0.00004 0.00005 -0.00003 -0.00004 0.00007 -0.00001 -0.00002 0.00003 0.00007 -0.00009 0.00002 0.00007 -0.00008 0.00001 -0.00003 -0.00008 0.00011 -0.00003 -0.00008 0.00011 0.00041 0.00058 0.00048 -0.00054 -0.00027 -0.00048 -0.00038 -0.00004 -0.00024 -0.00217 -0.00183 -0.00203 0.00042 0.00047 0.00039 0.00235 0.00240 0.00231 0.00012 0.00012 -0.00191 -0.00190 -0.00259 -0.00256 -0.00261 -0.00039 -0.00036 -0.00041 0.00153 0.00120 -0.00047 -0.00080 -0.00121 -0.00121 0.00078 0.00079 -0.00009 -0.00040 -0.00015 -0.00041 -0.00072 -0.00047 0.00012 -0.00019 0.00006 0.00013 -0.00015 0.00029 0.00009 -0.00019 0.00025 0.00004 -0.00024 0.00019 0.00057 0.00056 0.00071 0.00070 0.00068 0.00067 -0.00002 0.00039 -0.00043 -0.00002 0.00013 0.00048 0.00058 0.00093 0.00006 0.00003 -0.00044 -0.00048 -0.00044 -0.00045 -0.00090 -0.00090 -0.00003 -0.00005 0.00048 0.00045 -0.00007 -0.00002 -0.00003 0.00002 0.00002 0.00000 0.00005 0.00002 0.00002 0.00005 -0.00002 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="192">2.79072 2.77558 2.39372 2.37164 2.37160 2.80156 2.79494 2.61956 2.74244 2.69440 2.69422 2.90795 2.08378 2.09450 2.92141 2.09598 2.08145 2.93982 2.08810 2.08788 2.08215 2.09929 2.10135 2.08330 2.67753 2.83007 2.65030 2.82974 2.65030 2.68219 2.06814 2.68218 2.06817 2.67978 2.06977 2.06978 1.92086 1.98870 2.08810 2.20541 2.15680 2.15499 1.96031 1.91667 1.88113 1.90310 1.94881 1.91314 1.90022 1.91512 1.90576 1.93777 1.90303 1.91338 1.88827 1.92569 1.88643 1.89000 1.92518 1.92555 1.91020 1.93606 1.83946 1.91458 1.93832 1.92077 1.91308 1.93846 1.91958 1.84351 1.91486 1.93353 1.91281 2.14082 2.11203 2.03034 1.89419 2.11936 2.26964 1.89403 2.11961 2.26954 2.17690 2.26825 1.83778 2.17663 2.26827 1.83805 2.05198 2.10807 2.12313 2.05192 2.10795 2.12331 2.11181 2.08835 2.08302 2.11168 2.08840 2.08310 -1.04073 -3.14008 1.08491 1.03806 -1.08510 3.13541 -0.93374 -3.06025 1.16278 2.25221 0.12570 -1.93446 0.92898 -1.15586 3.04682 -2.26049 1.93785 -0.14265 -0.03653 3.10602 -3.12778 0.01478 -1.49879 0.60755 2.67534 1.47099 -2.70585 -0.63806 -0.15011 3.01412 -3.13693 0.02731 0.14833 -3.01463 3.13533 -0.02763 0.97106 3.01061 -1.15095 3.05665 -1.18699 0.93464 -1.11935 0.92020 3.04182 -0.96847 1.15745 -3.01153 1.11805 -3.03922 -0.92502 -3.10091 -0.97499 1.13921 0.04426 -3.09828 -2.03874 1.10191 2.13193 -1.01061 -0.00054 -3.14148 3.14112 0.00018 -3.13301 -0.01569 0.00851 3.12582 -0.00242 -3.13995 3.13926 0.00173 3.13524 0.01657 -0.00708 -3.12575 0.00214 3.13954 -3.13864 -0.00124 0.00235 -3.13719 3.13983 0.00030 -0.00219 3.13730 -3.13955 -0.00006 -0.00005 -3.13955 3.13949 -0.00001</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">0.000082 0.000017 0.006806 0.001512</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">-2.421409e-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="36">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 R32 R33 R34 R35 R36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 13 13 13 14 14 17 17 18 18 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">10 11 12 15 16 7 8 12 9 15 16 10 21 22 11 23 24 12 25 26 27 28 29 30 14 15 17 16 18 19 31 20 32 20 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.4767 1.4687 1.2667 1.255 1.255 1.4825 1.479 1.3862 1.4513 1.4259 1.4257 1.5388 1.1027 1.1084 1.5459 1.1092 1.1015 1.5558 1.105 1.1049 1.1018 1.111 1.1121 1.1025 1.4169 1.4977 1.4025 1.4976 1.4025 1.4194 1.0944 1.4194 1.0944 1.4181 1.0953 1.0953</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-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 =   -0.0001|-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 =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="64">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">10 7 7 8 9 9 15 5 5 5 10 10 21 5 5 5 11 11 23 6 6 6 12 12 25 1 1 1 7 7 27 1 1 1 8 8 29 2 2 5 14 14 15 13 13 16 3 3 6 4 4 6 13 13 19 14 14 20 17 17 20 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">11 8 12 12 15 16 16 10 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 7 27 28 27 28 28 8 29 30 29 30 30 5 9 9 15 17 17 16 18 18 6 13 13 6 14 14 19 31 31 20 32 32 20 33 33 19 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="64">110.0436 113.9444 119.6433 126.3521 123.5675 123.4606 112.3202 109.8247 107.7872 109.0544 111.6671 109.5972 108.8554 109.7264 109.1935 111.0195 109.0378 109.6345 108.1888 110.3349 108.0943 108.2823 110.2972 110.3281 109.4475 110.9214 105.4098 109.6982 111.0605 110.0517 109.5984 111.0677 109.9919 105.6363 109.7201 110.7733 109.5776 122.6644 121.0178 116.3178 108.5301 121.4324 130.0375 108.5202 121.4474 130.0323 124.7285 129.9631 105.2928 124.7123 129.9633 105.3109 117.5658 120.7888 121.645 117.5626 120.7809 121.6561 120.9997 119.6581 119.3421 120.9918 119.6612 119.3469</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="91">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">11 11 11 10 10 10 8 8 8 12 12 12 7 7 7 12 12 12 7 7 8 8 15 15 15 16 16 16 9 9 16 16 9 9 15 15 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 25 25 26 26 15 15 17 17 14 14 17 17 14 14 15 15 13 13 18 18 13 13 16 16 13 13 31 31 14 14 32 32 17 17 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">10 10 10 11 11 11 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 9 9 9 9 9 9 15 15 15 15 16 16 16 16 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="91">7 27 28 8 29 30 10 21 22 10 21 22 11 23 24 11 23 24 2 9 2 9 12 25 26 12 25 26 3 13 3 13 4 14 4 14 1 27 28 1 27 28 1 27 28 1 29 30 1 29 30 1 29 30 2 5 2 5 2 5 16 18 16 18 3 6 3 6 19 31 19 31 4 6 4 6 20 32 20 32 20 33 20 33 19 34 19 34 18 34 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="91">-59.6528 -179.9466 62.1333 59.5074 -62.1562 179.6732 -53.4781 -175.3373 66.6357 129.1662 7.307 -110.72 53.2024 -66.253 174.5479 -129.6513 110.8933 -8.3058 -2.0999 177.9548 -179.099 0.9558 -85.7261 34.9567 153.4355 84.3039 -155.0133 -36.5345 -8.6887 172.6275 -179.706 1.6102 8.5682 -172.6566 179.5967 -1.6282 55.6427 172.5179 -65.9363 175.1569 -67.9678 53.5779 -64.1407 52.7345 174.2802 -55.4966 66.3256 -172.5646 64.0541 -174.1237 -53.0138 -177.6709 -55.8487 65.2611 2.5035 -177.5503 -116.8518 63.0944 122.1117 -57.9421 -0.03 -180.0159 179.9972 0.0112 -179.5153 -0.9266 0.4544 179.0431 -0.1423 -179.9071 179.8913 0.1265 179.6615 0.9751 -0.3542 -179.0406 0.1241 179.8853 -179.8585 -0.0973 0.1382 -179.7465 179.9009 0.0162 -0.1269 179.7544 -179.8859 -0.0045 -0.0041 -179.8858 179.881</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-5.6473"
                                 y3="0.2639"
                                 z3="0.0438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.8863"
                                 y3="-0.0280"
                                 z3="1.3500">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.8947"
                                 y3="2.1800"
                                 z3="-0.7332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.2501"
                                 y3="-2.4228"
                                 z3="-0.3399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.8904"
                                 y3="-0.2947"
                                 z3="0.2087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.6345"
                                 y3="-0.1633"
                                 z3="-0.6448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.7081"
                                 y3="-0.2005"
                                 z3="1.4180">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.6462"
                                 y3="-0.6197"
                                 z3="-1.0056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.7396"
                                 y3="-0.2985"
                                 z3="-1.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.9036"
                                 y3="0.7112"
                                 z3="1.1802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.8486"
                                 y3="0.3060"
                                 z3="-1.1417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.5035"
                                 y3="-0.1954"
                                 z3="0.2952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.6795"
                                 y3="0.7331"
                                 z3="-0.1495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.7847"
                                 y3="-0.6450"
                                 z3="-0.0320">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.3080"
                                 y3="1.0509"
                                 z3="-0.5450">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.4819"
                                 y3="-1.2282"
                                 z3="-0.3508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.7504"
                                 y3="1.5700"
                                 z3="0.0878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.9665"
                                 y3="-1.2588"
                                 z3="0.3290">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.9582"
                                 y3="0.9703"
                                 z3="0.4557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.0653"
                                 y3="-0.4305"
                                 z3="0.5749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.1178"
                                 y3="0.1573"
                                 z3="2.2668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.0472"
                                 y3="-1.2183"
                                 z3="1.6440">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.9809"
                                 y3="-1.6573"
                                 z3="-0.8903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.0291"
                                 y3="-0.5636"
                                 z3="-1.9038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.0314"
                                 y3="0.5167"
                                 z3="-1.6689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.9100"
                                 y3="-1.2766"
                                 z3="-1.4592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.5702"
                                 y3="0.6917"
                                 z3="2.0478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.5896"
                                 y3="1.7496"
                                 z3="1.0208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.5363"
                                 y3="1.3401"
                                 z3="-1.3300">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.4751"
                                 y3="-0.0129"
                                 z3="-1.9806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.6686"
                                 y3="2.6466"
                                 z3="-0.0042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.0492"
                                 y3="-2.3353"
                                 z3="0.4204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.8287"
                                 y3="1.5905"
                                 z3="0.6527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.0169"
                                 y3="-0.8703"
                                 z3="0.8622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 14 N 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.1607999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H14N2O4/c17-12(15-5-7-20-8-6-15)9-16-13(18)10-3-1-2-4-11(10)14(16)19/h1-4H,5-9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,17,18,7,8,10,11,9,13,14,12,15,16,5,6,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)(18,19)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:34OO1O1O1NNCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6;s1s7;s1s8;s2s5s9;;s13;s3s6s13;s4s6s14;s13;s14;s17;s18s19;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 4.945552 0.000000 6.860972 3.519510 0.000000 7.412133 3.626987 4.633224 0.000000 2.817752 2.321661 4.619340 4.687591 0.000000 6.333852 2.512044 2.359359 2.361624 3.629139 0.000000 2.421691 2.827885 5.610723 5.710742 1.462844 4.807775 0.000000 2.426188 3.676412 5.341563 5.260046 1.466759 4.320054 2.460365 0.000000 5.049018 2.370656 2.980839 2.984641 2.467461 1.425841 3.830303 2.924298 0.000000 1.429885 4.088270 6.280028 7.071116 2.451249 5.896264 1.522158 2.851328 4.807731 0.000000 1.430071 4.692542 6.055101 6.729292 2.453358 5.525535 2.847691 1.523552 4.155624 2.357633 0.000000 4.176750 1.233516 3.528668 3.598191 1.393138 2.335739 2.474059 2.542297 1.507737 3.628475 3.675021 0.000000 8.342249 3.942424 2.370598 3.469747 5.675250 2.287112 6.643049 6.525140 3.671351 7.698830 7.605206 4.307825 0.000000 8.481183 3.970750 3.470505 2.368622 5.690993 2.287120 6.667573 6.504230 3.671367 7.900548 7.771943 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.1845 5.7086 2.1839</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">14.7183 -13.0840 -1.6343 2.1845 5.7086 2.1839</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">230.0134 8.8276 -7.0842 10.9234 8.5301 25.5634 -28.6096 -2.4002 11.3593 -6.1821</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8098.1241 -958.5984 -556.5109 19.4513 110.2159 33.7177 0.6474 -33.6646 0.9306 -1350.5254 -1306.0462 -246.5589 15.2626 12.7008 -9.3235</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="-5.714396"
                                 y3="0.339228"
                                 z3="0.049487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.967707"
                                 y3="0.034055"
                                 z3="1.417594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.841109"
                                 y3="2.192958"
                                 z3="-0.956595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 x3="1.139232"
                                 y3="-2.46006"
                                 z3="-0.327645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 x3="-2.925636"
                                 y3="-0.346766"
                                 z3="0.216419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.674678"
                                 y3="-0.168536"
                                 z3="-0.750302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-3.759514"
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                                 z3="1.441363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="-3.688546"
                                 y3="-0.626413"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.747265"
                                 y3="-0.29646"
                                 z3="-1.011017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-4.922047"
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                                 z3="1.246329">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                                 x3="-4.861611"
                                 y3="0.372473"
                                 z3="-1.145777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 y3="-0.188223"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 y3="0.753343"
                                 z3="-0.20779">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="2.828464"
                                 y3="-0.648054"
                                 z3="-0.019353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.351225"
                                 y3="1.083787"
                                 z3="-0.665978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="1.501741"
                                 y3="-1.258794"
                                 z3="-0.35024">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.835402"
                                 y3="1.594951"
                                 z3="0.027162">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           <atom elementType="C"
                                 id="a18"
                                 x3="4.01831"
                                 y3="-1.253558"
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                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.043594"
                                 y3="0.992385"
                                 z3="0.465115">
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                                 x3="5.133715"
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                                 id="a21"
                                 x3="-3.109244"
                                 y3="-0.006675"
                                 z3="2.281146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.162826"
                                 y3="-1.316103"
                                 z3="1.640858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.094804"
                                 y3="-1.657431"
                                 z3="-0.971765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.042022"
                                 y3="-0.55236"
                                 z3="-1.908128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.04281"
                                 y3="0.510597"
                                 z3="-1.705482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.9252"
                                 y3="-1.276553"
                                 z3="-1.488989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.629224"
                                 y3="0.637286"
                                 z3="2.089888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.529456"
                                 y3="1.720765"
                                 z3="1.148573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.464744"
                                 y3="1.399609"
                                 z3="-1.301223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.518996"
                                 y3="0.099129"
                                 z3="-1.987519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.753619"
                                 y3="2.676297"
                                 z3="-0.120342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.075202"
                                 y3="-2.337014"
                                 z3="0.55415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.920614"
                                 y3="1.617986"
                                 z3="0.662904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.078921"
                                 y3="-0.846411"
                                 z3="0.994349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 14 N 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.1607999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H14N2O4/c17-12(15-5-7-20-8-6-15)9-16-13(18)10-3-1-2-4-11(10)14(16)19/h1-4H,5-9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,17,18,7,8,10,11,9,13,14,12,15,16,5,6,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)(18,19)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:34OO1O1O1NNCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6;s1s7;s1s8;s2s5s9;;s13;s3s6s13;s4s6s14;s13;s14;s17;s18s19;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 4.949334 0.000000 6.886447 3.683673 0.000000 7.412858 3.702116 4.704788 0.000000 2.876740 2.328376 4.691965 4.613586 0.000000 6.458928 2.727314 2.376322 2.376033 3.732102 0.000000 2.484246 2.812193 5.757280 5.637335 1.482480 4.948087 0.000000 2.485784 3.711913 5.335783 5.210401 1.479044 4.395431 2.482961 0.000000 5.118706 2.460892 2.953489 2.950768 2.500887 1.451296 3.884309 2.959742 0.000000 1.476674 4.011396 6.351180 7.008195 2.472483 6.003355 1.538846 2.894459 4.846631 0.000000 1.468673 4.674172 5.989238 6.686008 2.474041 5.576701 2.892114 1.545903 4.170548 2.413334 0.000000 4.204007 1.266663 3.607931 3.580361 1.386206 2.469030 2.480350 2.557285 1.555810 3.603643 3.661129 0.000000 8.466797 4.110247 2.496544 3.591311 5.785410 2.324421 6.786610 6.623257 3.727841 7.797482 7.667094 4.423708 0.000000 8.599995 4.115945 3.591566 2.496380 5.766805 2.324439 6.756784 6.593334 3.727312 7.965697 7.838849 4.417414 1.416878 0.000000 7.140676 3.289476 1.254964 3.566267 4.595286 1.425882 5.699475 5.333761 2.535310 6.570313 6.271802 3.318404 1.497750 2.366354 0.000000 7.401762 3.300737 3.566327 1.254976 4.555718 1.425743 5.639501 5.271320 2.533918 6.899035 6.617111 3.303962 2.366051 1.497559 2.368550 0.000000 9.632029 5.238278 3.207987 4.882452 7.036883 3.701960 7.955208 7.914520 5.065184 8.888493 8.860489 5.682313 1.402506 2.459098 2.629233 3.705707 0.000000 9.868777 5.247175 4.882788 3.207706 7.005589 3.701927 7.903220 7.863411 5.064290 9.186463 9.160705 5.672184 2.459277 1.402503 3.706078 2.629001 2.879982 0.000000 10.785811 6.161278 4.596032 5.271801 8.084789 4.681068 8.951317 9.004148 6.113439 10.000906 10.054469 6.702214 2.413313 2.798669 3.862812 4.275200 1.419372 2.469507 0.000000 10.890746 6.165076 5.272218 4.595749 8.071459 4.681115 8.928678 8.982130 6.113132 10.132689 10.186144 6.698054 2.798915 2.413264 4.275632 3.862557 2.469610 1.419365 1.418103 0.000000 3.447719 2.309450 5.561172 5.556477 2.100588 4.851179 1.102705 3.407859 4.062174 2.199325 3.867601 2.513819 6.400533 6.400003 5.456228 5.454647 7.474875 7.473728 8.412185 8.411752 0.000000 2.771272 3.475854 6.640756 5.770223 2.121150 5.516884 1.108430 2.788866 4.442766 2.177353 3.332404 3.137362 7.438171 7.216698 6.440941 6.004588 8.663135 8.273394 9.563978 9.392585 1.798501 0.000000 2.766347 4.283562 6.260109 5.334252 2.120514 5.001382 2.787436 1.109196 3.613835 3.331124 2.176874 3.206576 7.286119 7.060990 6.104672 5.645044 8.629254 8.239902 9.622706 9.453225 3.778592 2.635703 0.000000 3.430563 3.963218 4.849835 4.860055 2.137642 3.911745 3.434532 1.101477 2.477136 3.875418 2.178853 2.701700 6.165124 6.167596 4.849797 4.855085 7.460245 7.464270 8.567130 8.568909 4.225199 3.799317 1.790617 0.000000 4.993295 3.160117 2.634449 3.935041 2.823794 2.079268 4.236181 2.960299 1.104974 4.877753 3.862070 2.198685 4.074212 4.378615 2.672175 3.382627 5.289124 5.762285 6.479809 6.675585 4.520057 4.926391 3.814886 2.273278 0.000000 5.283375 3.188687 3.929478 2.647884 2.788309 2.081579 4.191407 2.877368 1.104852 5.225777 4.281636 2.198988 4.379905 4.079808 3.380926 2.680878 5.762602 5.295877 6.677807 6.484782 4.538342 4.503302 3.234035 2.276196 1.804052 0.000000 2.063815 4.748222 7.318906 7.826239 3.433312 6.960978 2.191060 3.876991 5.858415 1.101850 3.335998 4.522252 8.678084 8.810987 7.518034 7.771744 9.734018 9.973518 10.801622 10.908738 2.607981 2.483481 4.122365 4.908463 5.954501 6.212808 0.000000 2.126198 3.950117 5.787716 7.196704 2.777739 5.853050 2.185086 3.304033 4.799791 1.110957 2.681839 3.633434 7.456317 7.817566 6.187143 6.891991 8.440630 9.080522 9.625016 9.907714 2.506746 3.098279 4.012102 4.089374 4.665494 5.378783 1.808174 0.000000 2.123783 4.635297 5.375896 6.873824 2.778834 5.401505 3.304296 2.187842 4.096404 2.684818 1.112059 3.690526 7.314224 7.682903 5.859076 6.600789 8.408043 9.051574 9.679581 9.961321 4.080243 4.015231 3.096917 2.490513 3.558568 4.441337 3.665622 2.471604 0.000000 2.060393 5.684476 6.774796 7.323703 3.432445 6.321705 3.874894 2.194115 4.886661 3.340457 1.102453 4.596177 8.472263 8.608835 7.065122 7.335897 9.685101 9.926719 10.880332 10.987088 4.903019 4.123978 2.479028 2.562448 4.503897 4.821202 4.114245 3.666601 1.809336 0.000000 9.753668 5.624732 3.068493 5.767162 7.339262 4.239080 8.231825 8.191586 5.467041 9.005325 8.976709 6.045402 2.176272 3.452161 2.933479 4.539685 1.094419 3.974350 2.200535 3.468503 7.750120 9.039424 9.005768 7.733120 5.496240 6.276110 9.852940 8.434009 8.400352 9.803546 0.000000 10.161358 5.639010 5.767352 3.068000 7.286075 4.238804 8.142892 8.104204 5.465327 9.516764 9.491981 6.028342 3.452249 2.176200 4.539895 2.933118 3.974364 1.094436 3.468516 2.200659 7.747855 8.371876 8.339020 7.739683 6.277649 5.504818 10.265518 9.532001 9.504496 10.219761 5.068692 0.000000 11.721133 7.108260 5.362344 6.361860 9.072803 5.719148 9.899569 10.010173 7.136367 10.898262 11.003591 7.695757 3.410645 3.893817 4.788592 5.369242 2.180094 3.453739 1.095291 2.175528 9.316467 10.547087 10.663447 9.573372 7.438067 7.737840 11.678905 10.461854 10.571715 11.840454 2.535619 4.365707 0.000000 11.890366 7.114022 6.362280 5.362094 9.051899 5.719192 9.863559 9.975326 7.135878 11.110057 11.214323 7.689364 3.894065 3.410631 5.369680 4.788377 3.453849 2.180123 2.175582 1.095294 9.315759 10.272875 10.393654 9.576139 7.736253 7.443769 11.852519 10.915669 11.021938 12.012379 4.365665 2.535855 2.491620 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9739498 0.1526788 0.1464083</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= 218 218 218 218 218 MxSgAt= 34 MxSgA2= 34.</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 11026 NPrTT= 57078 LenC2= 9425 LenP2D= 30471.</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= 228 RedAO= T EigKep= 6.87D-04 NBF= 228</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228</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= 217 217 217 218 218 MxSgAt= 34 MxSgA2= 34.</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">-950.724778676527</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-950.484496632211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.240282044316</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.019854886785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.535358254574</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.083425857653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.063570970868</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.092087840363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008661982710</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.097476369019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005388528657</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.098302145630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000825776611</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.098335938696</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033793066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.098338656794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002718098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.098444511888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000105855094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.098444614229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000102341</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.098444919002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000304773</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.098445224777</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000305775</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.098445277366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000052589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.098445278977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001611</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.098445279207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.098445279267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.098445279253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</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">-951.098445279</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.482428346033e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.274301079138e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.848877647303e+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=346956357.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      177306 IEndB=      177306 NGot=   939524096 MDV=   598572120</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   598572120 LenY=   598519695</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=  26106 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">5.84694136e-02 4.07478105e-02 -7.05104805e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="34">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="34">8 8 8 8 7 7 6 6 6 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">-0.031724665 -0.007814610 -0.002385007</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012723811 0.007260356 0.044617324</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.036292601 0.051121202 -0.015118322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028586381 -0.058087071 -0.005709469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019234407 0.011603610 0.000109508</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002975814 -0.003892595 -0.024115484</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000864244 -0.002735208 0.005034548</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005359886 -0.003247518 0.002037853</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001987683 -0.000301683 -0.002969628</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004578130 0.002085323 0.012707799</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001927184 -0.001399117 -0.011421175</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.040352679 -0.005439572 -0.017419222</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004088383 -0.001787015 0.001159711</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003786710 0.002712781 0.000752502</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025287561 -0.013707176 0.011416612</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023405201 0.019844203 0.008452978</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003859653 0.013266583 0.000195619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005786767 -0.012225679 0.002332019</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011703873 -0.001490988 0.003204662</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011343689 0.003724299 0.002841407</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007431353 0.000922537 0.001041959</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006848060 -0.006138221 0.006074436</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006995583 -0.008028778 -0.003885159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005209805 0.001132227 -0.004418210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000553340 0.002940198 -0.007469545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000565880 -0.004823784 -0.006601620</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005359091 -0.001774946 0.002683015</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006559671 0.009191013 -0.000118135</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006851516 0.009066385 -0.002759900</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005396822 -0.002641530 -0.002311581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002422072 0.007155500 -0.001015051</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001313254 -0.007567396 0.000238040</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004974089 0.002926134 0.001219763</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005266234 -0.001849467 0.001597755</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.058087071</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013596757</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-951.124139244148</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.124166519944</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027275795</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.124165178940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001341004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.124166773542</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001594602</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.124166791942</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.124166804066</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.124166805509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001442</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.124166805555</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.124166805611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</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">-951.124166806</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.467077117867e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.219385366017e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.822433959484e+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=346956357.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      177306 IEndB=      177306 NGot=   939524096 MDV=   598572120</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   598572120 LenY=   598519695</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=  26106 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="228">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228</array>
                     <array dataType="xsd:string" dictRef="x:label" size="228">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 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 V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="228">-18.775069 -18.769823 -18.769797 -18.739964 -14.058722 -14.046164 -10.027462 -10.027374 -10.009310 -9.962026 -9.960154 -9.956712 -9.953981 -9.940272 -9.940098 -9.939978 -9.935993 -9.935975 -9.935096 -9.934809 -0.988377 -0.969047 -0.958512 -0.946640 -0.888549 -0.865636 -0.809698 -0.743681 -0.722600 -0.707978 -0.687769 -0.658703 -0.619291 -0.612918 -0.588338 -0.563287 -0.562827 -0.523757 -0.505105 -0.478009 -0.475730 -0.461818 -0.441605 -0.437850 -0.435003 -0.431847 -0.423875 -0.415187 -0.409695 -0.404613 -0.399474 -0.385466 -0.384740 -0.373325 -0.370102 -0.358268 -0.354863 -0.345689 -0.341752 -0.338527 -0.332276 -0.327972 -0.322613 -0.276121 -0.257064 -0.254276 -0.247004 -0.241607 -0.233077 -0.224745 -0.213263 -0.205264 -0.120589 -0.076746 -0.031180 -0.019760 0.013925 0.035594 0.065382 0.072458 0.080962 0.087832 0.093399 0.095719 0.101077 0.105901 0.111516 0.115693 0.118956 0.130774 0.132168 0.134260 0.142284 0.150542 0.159905 0.165705 0.169310 0.171272 0.178782 0.186568 0.190041 0.191946 0.194559 0.205903 0.217177 0.227628 0.228817 0.249511 0.250959 0.258841 0.263252 0.265916 0.274571 0.280240 0.285617 0.286817 0.297189 0.298500 0.305817 0.318183 0.325485 0.326864 0.336748 0.337910 0.347403 0.349475 0.352288 0.357594 0.361027 0.374414 0.380175 0.389335 0.399125 0.413287 0.417667 0.422132 0.429053 0.434575 0.435934 0.439963 0.447587 0.459035 0.474214 0.476905 0.505055 0.518026 0.521692 0.533316 0.537070 0.544123 0.584798 0.599156 0.600603 0.618063 0.624258 0.650673 0.664161 0.668460 0.687484 0.695530 0.724992 0.747894 0.767016 0.774322 0.796755 0.809656 0.826421 0.846019 0.859786 0.874547 0.881558 0.887383 0.890335 0.903073 0.910849 0.924821 0.935700 0.950848 0.964064 0.986258 0.990886 0.996676 1.012484 1.033373 1.037238 1.063472 1.077007 1.096935 1.103174 1.107124 1.119338 1.135127 1.155721 1.161398 1.169792 1.191523 1.203137 1.229030 1.254888 1.301074 1.402904 1.438663 1.471936 1.515709 1.639142 1.680827 1.722044 1.733507 22.256141 22.404683 22.451731 22.468686 22.525451 22.543862 22.558165 22.559818 22.578359 22.587910 22.629766 22.665616 22.671396 22.769280 31.485097 31.499708 41.504549 41.519847 41.551463 41.567791</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="228">29.118273 29.117024 29.117021 29.117578 22.043977 22.046420 15.955339 15.956135 15.958139 15.956362 15.958651 15.957469 15.958610 15.951290 15.957186 15.950993 15.953753 15.955775 15.956186 15.956277 2.358404 2.664972 2.353609 2.481576 2.221228 2.167344 1.551361 1.539764 1.519503 1.668686 1.736646 1.713641 1.959669 1.574417 1.621967 1.561247 1.588880 1.345376 1.307827 1.311785 1.490043 1.367159 1.335196 1.269043 1.566366 1.555881 1.316059 1.326685 1.290429 1.661077 1.394508 1.942538 1.566529 2.091207 1.378227 2.003981 1.693411 1.499838 1.277727 1.213243 1.501177 1.643477 1.572620 2.066223 1.790208 1.250130 2.064102 1.987131 2.161313 2.451116 2.326725 2.110128 1.924725 1.553582 2.091226 1.743491 2.196576 2.076568 1.386159 1.103281 1.712172 1.489127 1.481107 1.492756 1.888711 1.343462 1.231145 1.206013 1.408659 1.248666 1.512702 1.684523 1.547955 1.587027 1.817777 1.372814 1.562856 1.592190 1.424294 1.609813 1.536255 1.393545 1.482269 1.574163 1.982427 1.685885 1.531276 1.635754 1.694847 1.724957 1.676475 1.628922 1.464143 1.461185 1.716950 1.602602 1.515656 1.555787 1.721060 1.783405 2.282200 1.677308 1.976155 2.013434 1.816467 1.921803 1.473462 2.029750 1.834268 2.041929 1.929308 1.966684 1.802196 2.486966 2.180139 2.067917 2.229033 2.082016 2.251308 2.067160 2.019749 1.931342 2.174408 1.599209 2.012053 2.602160 2.158365 2.908849 1.969845 2.097649 2.278642 2.976653 2.658462 2.362323 2.308121 2.048111 2.405566 2.271626 2.511267 2.508862 2.924931 2.624618 2.571961 2.361446 2.707439 2.642881 2.633016 2.761019 2.881274 2.775101 2.729473 2.874903 2.860311 2.866886 2.789712 2.814832 2.796266 2.832156 2.863311 3.036010 2.881708 2.877921 2.823921 2.914631 2.830786 2.928120 2.626089 2.788451 2.972333 2.674315 2.661216 2.858880 2.795962 2.695308 2.755587 2.896666 2.863952 2.748927 2.784746 2.980805 3.937100 2.871287 2.864325 3.755662 5.140931 5.187877 5.206219 5.233407 57.411026 57.405180 57.405590 57.405932 57.411234 57.410327 57.395120 57.403270 57.381017 57.385431 57.388777 57.398699 57.393737 57.386307 80.072892 80.074599 105.847558 105.844701 105.841968 105.842497</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.467077117867D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3146.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-21T01:16:02.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">O O O O N N C C C 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="34">-0.221575 -0.246323 -0.181583 -0.182423 -0.144092 -0.170438 -0.372151 -0.381996 -0.542856 -0.317133 -0.306051 0.289730 0.149912 0.145941 0.105367 0.101272 -0.355866 -0.355277 -0.217720 -0.217293 0.264675 0.232230 0.242757 0.238387 0.274616 0.276069 0.230854 0.203818 0.198824 0.228568 0.274282 0.274362 0.240575 0.240537</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="67">-14.04616 -10.02746 -10.02737 -10.00931 -9.96203 -9.96015 -9.95671 -9.95398 -9.94027 -9.94010 -9.93998 -9.93599 -9.93598 -9.93510 -9.93481 -0.98838 -0.96905 -0.95851 -0.94664 -0.88855 -0.86564 -0.80970 -0.74368 -0.72260 -0.70798 -0.68777 -0.65870 -0.61929 -0.61292 -0.58834 -0.56329 -0.56283 -0.52376 -0.50511 -0.47801 -0.47573 -0.46182 -0.44160 -0.43785 -0.43500 -0.43185 -0.42387 -0.41519 -0.40970 -0.40461 -0.39947 -0.38547 -0.38474 -0.37333 -0.37010 -0.35827 -0.35486 -0.34569 -0.34175 -0.33853 -0.33228 -0.32797 -0.32261 -0.27612 -0.25706 -0.25428 -0.24700 -0.24161 -0.23308 -0.22475 -0.21326 -0.20526</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="156">-0.12059 -0.07675 -0.03118 -0.01976 0.01392 0.03559 0.06538 0.07246 0.08096 0.08783 0.09340 0.09572 0.10108 0.10590 0.11152 0.11569 0.11896 0.13077 0.13217 0.13426 0.14228 0.15054 0.15991 0.16570 0.16931 0.17127 0.17878 0.18657 0.19004 0.19195 0.19456 0.20590 0.21718 0.22763 0.22882 0.24951 0.25096 0.25884 0.26325 0.26592 0.27457 0.28024 0.28562 0.28682 0.29719 0.29850 0.30582 0.31818 0.32548 0.32686 0.33675 0.33791 0.34740 0.34947 0.35229 0.35759 0.36103 0.37441 0.38017 0.38934 0.39913 0.41329 0.41767 0.42213 0.42905 0.43457 0.43593 0.43996 0.44759 0.45903 0.47421 0.47690 0.50505 0.51803 0.52169 0.53332 0.53707 0.54412 0.58480 0.59916 0.60060 0.61806 0.62426 0.65067 0.66416 0.66846 0.68748 0.69553 0.72499 0.74789 0.76702 0.77432 0.79675 0.80966 0.82642 0.84602 0.85979 0.87455 0.88156 0.88738 0.89034 0.90307 0.91085 0.92482 0.93570 0.95085 0.96406 0.98626 0.99089 0.99668 1.01248 1.03337 1.03724 1.06347 1.07701 1.09693 1.10317 1.10712 1.11934 1.13513 1.15572 1.16140 1.16979 1.19152 1.20314 1.22903 1.25489 1.30107 1.40290 1.43866 1.47194 1.51571 1.63914 1.68083 1.72204 1.73351 22.25614 22.40468 22.45173 22.46869 22.52545 22.54386 22.55817 22.55982 22.57836 22.58791 22.62977 22.66562 22.67140 22.76928 31.48510 31.49971 41.50455 41.51985 41.55146 41.56779</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="228">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                     <module cmlx:templateRef="l601.grossorbpop">
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                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="228">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="228">1.13243 0.85934 0.95093 0.90122 1.12189 1.33633 0.94126 0.37312 0.47739 0.14898 1.13252 0.85919 0.97166 0.86805 1.24143 1.03953 1.09597 0.41011 0.38126 0.27120 1.13254 0.85913 0.97870 0.85629 1.25266 1.09962 1.01587 0.39066 0.25973 0.35770 1.13254 0.85913 0.97878 0.85639 1.27493 1.06370 1.02933 0.40955 0.22991 0.36825 1.15920 0.83110 0.81985 0.69063 0.95714 1.17082 0.95012 0.06645 0.42088 0.07847 1.15922 0.83096 0.82557 0.70554 0.96991 0.97775 1.13583 0.13881 0.06784 0.41333 1.17428 0.81423 0.73392 0.62099 0.88296 0.93211 0.83496 0.09074 0.16127 0.11598 1.17429 0.81424 0.73418 0.63298 0.88881 0.92849 0.83050 0.08290 0.17269 0.11099 1.17423 0.81421 0.72890 0.68902 0.76953 0.98360 0.91936 0.08561 0.17987 0.15457 1.17441 0.81417 0.74597 0.60742 0.87129 0.91789 0.79748 0.12556 0.14809 0.10054 1.17441 0.81418 0.74554 0.60225 0.85680 0.93080 0.79991 0.11550 0.15206 0.09955 1.17455 0.81420 0.79146 0.22102 0.84887 0.74548 0.88477 0.02653 0.16226 0.04859 1.17431 0.81377 0.75110 0.50088 0.89926 0.92438 0.79897 -0.01551 -0.22980 0.19637 1.17431 0.81377 0.75112 0.50069 0.90462 0.91602 0.80210 -0.01861 -0.22398 0.19436 1.17455 0.81388 0.79500 0.21859 0.89526 0.84000 0.74843 0.14605 0.09938 0.15981 1.17455 0.81387 0.79489 0.21873 0.88810 0.85329 0.74279 0.15750 0.08020 0.16760 1.17439 0.81402 0.75550 0.55878 0.89735 0.95677 0.75464 0.06010 0.18107 0.20158 1.17439 0.81402 0.75548 0.55888 0.89702 0.95742 0.75432 0.05842 0.18414 0.20001 1.17444 0.81415 0.75928 0.52461 0.91787 0.91903 0.75769 0.10900 0.01702 0.21886 1.17444 0.81415 0.75928 0.52464 0.92207 0.91233 0.76021 0.12964 -0.01645 0.23165 0.50317 0.23053 0.51097 0.25857 0.51055 0.25056 0.51641 0.24852 0.50551 0.22673 0.50553 0.22521 0.51465 0.25882 0.51185 0.28328 0.51145 0.29176 0.51466 0.26069 0.51098 0.22049 0.51095 0.22044 0.51434 0.24782 0.51433 0.24778</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="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">O O O O N N C C C 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="34">-0.242885 -0.270915 -0.202919 -0.202493 -0.144670 -0.224769 -0.361428 -0.370076 -0.498892 -0.302822 -0.291004 0.282267 0.186244 0.185594 0.109055 0.108478 -0.354190 -0.354110 -0.211956 -0.211954 0.266304 0.230464 0.238890 0.235066 0.267760 0.269259 0.226533 0.204862 0.196789 0.224650 0.268529 0.268606 0.237842 0.237890</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">3.93076195e-01 -3.64853869e-02 -5.85585905e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.9991 -0.0927 -1.4884</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.7950</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.7456 6.3784 2.1073</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">16.8348 -13.7051 -3.1296 3.7456 6.3784 2.1073</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">252.2670 8.5793 -3.2773 15.2591 0.7391 32.3102 -29.4225 -5.4005 13.9191 -6.1549</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8253.5217 -984.2241 -609.4381 75.8423 137.2085 26.7220 22.0182 -25.1162 19.2602 -1381.4372 -1336.6759 -262.1552 9.5173 16.2529 -14.1229</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">-951.1241668</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.348E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.712E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">12.5162302,-10.189418,-2.3268123,2.7847282,4.7421481,1.5667404</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H14N2O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.3930762 -0.0364854 -0.5855859</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="-5.71439567"
                        y3="0.33922772"
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000072306 -0.000003316 -0.000017613</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000035001 0.000019558 0.000022263</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000010764 0.000036402 0.000004686</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000008172 -0.000008758 -0.000002287</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000023443 -0.000022944 -0.000025670</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000061509 0.000025106 0.000093198</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000058281 -0.000026951 0.000075608</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000025421 -0.000006948 0.000026461</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000024770 0.000021975 0.000037527</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000095788 0.000051384 0.000074810</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000034327 0.000022051 -0.000125060</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000004234 -0.000038033 -0.000092653</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000053958 0.000057583 -0.000041076</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000038885 -0.000062841 -0.000036067</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000084964 -0.000110012 -0.000003351</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000061790 0.000082508 0.000007562</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000002039 -0.000023118 0.000026331</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000001237 -0.000007130 0.000005526</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000001868 0.000018637 0.000004976</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000000468 0.000007194 -0.000021351</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000026153 0.000011513 -0.000029869</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000006659 0.000019854 -0.000007428</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000019502 0.000007742 0.000002395</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000006209 -0.000003605 -0.000000059</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000000586 0.000001158 -0.000000086</array>
                     </property>
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000001006 0.000009898 -0.000004456</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                        y3="-0.16853582"
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                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">260.1607999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H14N2O4/c17-12(15-5-7-20-8-6-15)9-16-13(18)10-3-1-2-4-11(10)14(16)19/h1-4H,5-9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,17,18,7,8,10,11,9,13,14,12,15,16,5,6,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)(18,19)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:34OO1O1O1NNCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6;s1s7;s1s8;s2s5s9;;s13;s3s6s13;s4s6s14;s13;s14;s17;s18s19;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s17;s18;s19;s20;/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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000095006</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-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">96</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H14N2O4)]</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="-5.7144"
                        y3="0.33923"
                        z3="0.04949"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.96771"
                        y3="0.03406"
                        z3="1.41759"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.84111"
                        y3="2.19296"
                        z3="-0.9566"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.13923"
                        y3="-2.46006"
                        z3="-0.32765"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.92564"
                        y3="-0.34677"
                        z3="0.21642"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.67468"
                        y3="-0.16854"
                        z3="-0.7503"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.75951"
                        y3="-0.30311"
                        z3="1.44136"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.68855"
                        y3="-0.62641"
                        z3="-1.01944"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.74727"
                        y3="-0.29646"
                        z3="-1.01102"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.92205"
                        y3="0.6861"
                        z3="1.24633"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.86161"
                        y3="0.37247"
                        z3="-1.14578"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.55213"
                        y3="-0.18822"
                        z3="0.31602"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.73835"
                        y3="0.75334"
                        z3="-0.20779"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.82846"
                        y3="-0.64805"
                        z3="-0.01935"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.35123"
                        y3="1.08379"
                        z3="-0.66598"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.50174"
                        y3="-1.25879"
                        z3="-0.35024"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.8354"
                        y3="1.59495"
                        z3="0.02716"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.01831"
                        y3="-1.25356"
                        z3="0.41035"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.04359"
                        y3="0.99239"
                        z3="0.46512"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.13372"
                        y3="-0.41022"
                        z3="0.65377"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.10924"
                        y3="-0.00668"
                        z3="2.28115"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.16283"
                        y3="-1.3161"
                        z3="1.64086"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.0948"
                        y3="-1.65743"
                        z3="-0.97177"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.04202"
                        y3="-0.55236"
                        z3="-1.90813"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.04281"
                        y3="0.5106"
                        z3="-1.70548"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.9252"
                        y3="-1.27655"
                        z3="-1.48899"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.62922"
                        y3="0.63729"
                        z3="2.08989"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.52946"
                        y3="1.72077"
                        z3="1.14857"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.46474"
                        y3="1.39961"
                        z3="-1.30122"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.5190"
                        y3="0.09913"
                        z3="-1.98752"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.75362"
                        y3="2.6763"
                        z3="-0.12034"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.0752"
                        y3="-2.33701"
                        z3="0.55415"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.92061"
                        y3="1.61799"
                        z3="0.6629"/>
                  <atom elementType="H"
                        id="a34"
                        x3="6.07892"
                        y3="-0.84641"
                        z3="0.99435"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
               </bondArray>
               <formula concise="C 14 H 14 N 2 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">260.1607999999998</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/C14H14N2O4/c17-12(15-5-7-20-8-6-15)9-16-13(18)10-3-1-2-4-11(10)14(16)19/h1-4H,5-9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,17,18,7,8,10,11,9,13,14,12,15,16,5,6,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)(18,19)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:34OO1O1O1NNCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6;s1s7;s1s8;s2s5s9;;s13;s3s6s13;s4s6s14;s13;s14;s17;s18s19;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s17;s18;s19;s20;/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-4054.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=000095006-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000095006</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">16 16 16 16 14 14 12 12 12 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="34">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 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="34">0 0 0 0 2 2 0 0 0 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="34">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000383 0.000086 0.094947 0.029616</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.324436e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1499.1195409857</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">228</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">536</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">228</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">72</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">72</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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="-5.714396"
                                 y3="0.339228"
                                 z3="0.049487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.967707"
                                 y3="0.034055"
                                 z3="1.417594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.841109"
                                 y3="2.192958"
                                 z3="-0.956595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.139232"
                                 y3="-2.46006"
                                 z3="-0.327645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.925636"
                                 y3="-0.346766"
                                 z3="0.216419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.674678"
                                 y3="-0.168536"
                                 z3="-0.750302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.759514"
                                 y3="-0.303108"
                                 z3="1.441363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.688546"
                                 y3="-0.626413"
                                 z3="-1.019436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.747265"
                                 y3="-0.29646"
                                 z3="-1.011017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.922047"
                                 y3="0.686095"
                                 z3="1.246329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.861611"
                                 y3="0.372473"
                                 z3="-1.145777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.552133"
                                 y3="-0.188223"
                                 z3="0.316016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.738353"
                                 y3="0.753343"
                                 z3="-0.20779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.828464"
                                 y3="-0.648054"
                                 z3="-0.019353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.351225"
                                 y3="1.083787"
                                 z3="-0.665978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.501741"
                                 y3="-1.258794"
                                 z3="-0.35024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.835402"
                                 y3="1.594951"
                                 z3="0.027162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.01831"
                                 y3="-1.253558"
                                 z3="0.410352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.043594"
                                 y3="0.992385"
                                 z3="0.465115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.133715"
                                 y3="-0.410222"
                                 z3="0.65377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.109244"
                                 y3="-0.006675"
                                 z3="2.281146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.162826"
                                 y3="-1.316103"
                                 z3="1.640858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.094804"
                                 y3="-1.657431"
                                 z3="-0.971765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.042022"
                                 y3="-0.55236"
                                 z3="-1.908128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.04281"
                                 y3="0.510597"
                                 z3="-1.705482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.9252"
                                 y3="-1.276553"
                                 z3="-1.488989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.629224"
                                 y3="0.637286"
                                 z3="2.089888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.529456"
                                 y3="1.720765"
                                 z3="1.148573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.464744"
                                 y3="1.399609"
                                 z3="-1.301223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.518996"
                                 y3="0.099129"
                                 z3="-1.987519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.753619"
                                 y3="2.676297"
                                 z3="-0.120342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.075202"
                                 y3="-2.337014"
                                 z3="0.55415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.920614"
                                 y3="1.617986"
                                 z3="0.662904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.078921"
                                 y3="-0.846411"
                                 z3="0.994349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 14 N 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.1607999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H14N2O4/c17-12(15-5-7-20-8-6-15)9-16-13(18)10-3-1-2-4-11(10)14(16)19/h1-4H,5-9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,17,18,7,8,10,11,9,13,14,12,15,16,5,6,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)(18,19)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:34OO1O1O1NNCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6;s1s7;s1s8;s2s5s9;;s13;s3s6s13;s4s6s14;s13;s14;s17;s18s19;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 4.949334 0.000000 6.886448 3.683674 0.000000 7.412858 3.702116 4.704788 0.000000 2.876741 2.328375 4.691964 4.613585 0.000000 6.458928 2.727315 2.376323 2.376033 3.732101 0.000000 2.484246 2.812193 5.757281 5.637335 1.482480 4.948087 0.000000 2.485785 3.711913 5.335783 5.210401 1.479044 4.395430 2.482961 0.000000 5.118707 2.460891 2.953489 2.950768 2.500886 1.451296 3.884309 2.959742 0.000000 1.476673 4.011395 6.351179 7.008194 2.472483 6.003354 1.538845 2.894459 4.846631 0.000000 1.468674 4.674172 5.989238 6.686008 2.474042 5.576700 2.892114 1.545903 4.170548 2.413334 0.000000 4.204007 1.266663 3.607931 3.580361 1.386206 2.469030 2.480350 2.557284 1.555810 3.603642 3.661129 0.000000 8.466797 4.110247 2.496545 3.591311 5.785410 2.324421 6.786610 6.623256 3.727840 7.797481 7.667094 4.423708 0.000000 8.599995 4.115945 3.591567 2.496380 5.766804 2.324439 6.756784 6.593334 3.727312 7.965697 7.838849 4.417414 1.416878 0.000000 7.140676 3.289476 1.254965 3.566267 4.595285 1.425882 5.699475 5.333761 2.535309 6.570313 6.271802 3.318405 1.497750 2.366354 0.000000 7.401763 3.300738 3.566328 1.254975 4.555718 1.425744 5.639502 5.271319 2.533918 6.899035 6.617111 3.303962 2.366051 1.497559 2.368550 0.000000 9.632029 5.238278 3.207987 4.882452 7.036883 3.701961 7.955208 7.914519 5.065184 8.888493 8.860489 5.682313 1.402506 2.459097 2.629233 3.705707 0.000000 9.868777 5.247175 4.882788 3.207706 7.005588 3.701927 7.903220 7.863411 5.064290 9.186463 9.160705 5.672184 2.459277 1.402503 3.706077 2.629001 2.879981 0.000000 10.785811 6.161278 4.596033 5.271801 8.084788 4.681069 8.951317 9.004147 6.113439 10.000905 10.054469 6.702215 2.413313 2.798669 3.862812 4.275200 1.419372 2.469507 0.000000 10.890746 6.165076 5.272218 4.595749 8.071458 4.681115 8.928678 8.982129 6.113132 10.132689 10.186144 6.698054 2.798916 2.413264 4.275632 3.862557 2.469610 1.419365 1.418104 0.000000 3.447719 2.309451 5.561173 5.556477 2.100588 4.851179 1.102705 3.407860 4.062174 2.199325 3.867602 2.513820 6.400533 6.400003 5.456229 5.454647 7.474875 7.473728 8.412185 8.411752 0.000000 2.771273 3.475854 6.640756 5.770222 2.121151 5.516883 1.108430 2.788867 4.442766 2.177353 3.332405 3.137362 7.438170 7.216698 6.440941 6.004588 8.663135 8.273394 9.563977 9.392584 1.798501 0.000000 2.766348 4.283561 6.260109 5.334251 2.120514 5.001381 2.787436 1.109196 3.613835 3.331124 2.176875 3.206576 7.286119 7.060989 6.104671 5.645044 8.629253 8.239902 9.622706 9.453225 3.778592 2.635703 0.000000 3.430564 3.963217 4.849834 4.860055 2.137642 3.911744 3.434532 1.101477 2.477136 3.875418 2.178853 2.701700 6.165123 6.167595 4.849797 4.855085 7.460245 7.464269 8.567129 8.568909 4.225199 3.799317 1.790617 0.000000 4.993295 3.160117 2.634449 3.935041 2.823793 2.079268 4.236181 2.960299 1.104975 4.877752 3.862071 2.198684 4.074212 4.378615 2.672175 3.382627 5.289124 5.762285 6.479809 6.675585 4.520058 4.926391 3.814886 2.273278 0.000000 5.283375 3.188687 3.929478 2.647884 2.788309 2.081579 4.191407 2.877367 1.104853 5.225776 4.281637 2.198988 4.379905 4.079808 3.380926 2.680878 5.762602 5.295877 6.677807 6.484782 4.538343 4.503302 3.234034 2.276196 1.804053 0.000000 2.063814 4.748222 7.318906 7.826239 3.433312 6.960978 2.191059 3.876991 5.858414 1.101850 3.335998 4.522251 8.678084 8.810986 7.518034 7.771744 9.734018 9.973517 10.801621 10.908738 2.607981 2.483481 4.122365 4.908462 5.954501 6.212808 0.000000 2.126198 3.950116 5.787717 7.196703 2.777739 5.853050 2.185085 3.304033 4.799791 1.110957 2.681839 3.633433 7.456318 7.817566 6.187144 6.891992 8.440630 9.080522 9.625016 9.907715 2.506745 3.098278 4.012102 4.089374 4.665494 5.378783 1.808173 0.000000 2.123783 4.635296 5.375895 6.873823 2.778834 5.401505 3.304296 2.187842 4.096403 2.684818 1.112059 3.690525 7.314223 7.682903 5.859076 6.600789 8.408043 9.051574 9.679580 9.961320 4.080243 4.015232 3.096916 2.490513 3.558567 4.441337 3.665622 2.471605 0.000000 2.060394 5.684475 6.774796 7.323703 3.432445 6.321705 3.874894 2.194116 4.886662 3.340457 1.102453 4.596177 8.472263 8.608835 7.065123 7.335897 9.685101 9.926719 10.880332 10.987088 4.903019 4.123978 2.479028 2.562448 4.503897 4.821203 4.114245 3.666601 1.809336 0.000000 9.753668 5.624732 3.068493 5.767162 7.339262 4.239080 8.231825 8.191586 5.467042 9.005325 8.976709 6.045402 2.176273 3.452162 2.933480 4.539686 1.094420 3.974350 2.200535 3.468503 7.750121 9.039424 9.005768 7.733120 5.496240 6.276111 9.852940 8.434010 8.400351 9.803547 0.000000 10.161357 5.639010 5.767352 3.068000 7.286075 4.238804 8.142892 8.104203 5.465327 9.516764 9.491981 6.028342 3.452249 2.176200 4.539895 2.933118 3.974364 1.094437 3.468517 2.200659 7.747855 8.371875 8.339020 7.739682 6.277649 5.504817 10.265517 9.532001 9.504496 10.219761 5.068692 0.000000 11.721133 7.108260 5.362345 6.361860 9.072802 5.719148 9.899570 10.010172 7.136366 10.898261 11.003591 7.695757 3.410645 3.893816 4.788592 5.369242 2.180093 3.453738 1.095290 2.175528 9.316467 10.547087 10.663447 9.573372 7.438067 7.737840 11.678905 10.461855 10.571714 11.840454 2.535619 4.365707 0.000000 11.890367 7.114023 6.362281 5.362095 9.051899 5.719193 9.863559 9.975327 7.135878 11.110057 11.214324 7.689365 3.894065 3.410632 5.369680 4.788377 3.453850 2.180124 2.175583 1.095294 9.315760 10.272875 10.393654 9.576139 7.736253 7.443769 11.852520 10.915669 11.021938 12.012380 4.365666 2.535855 2.491620 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H14N2O4</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="-5.516208"
                                 y3="0.324249"
                                 z3="0.094928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.769173"
                                 y3="-0.117849"
                                 z3="1.42388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.038822"
                                 y3="2.271788"
                                 z3="-0.718604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.337714"
                                 y3="-2.421035"
                                 z3="-0.566602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.727318"
                                 y3="-0.374735"
                                 z3="0.190588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.872757"
                                 y3="-0.098465"
                                 z3="-0.753719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.560929"
                                 y3="-0.456119"
                                 z3="1.413787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.490465"
                                 y3="-0.527255"
                                 z3="-1.067154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.549227"
                                 y3="-0.19941"
                                 z3="-1.025805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.723639"
                                 y3="0.547616"
                                 z3="1.320696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.663693"
                                 y3="0.479119"
                                 z3="-1.090921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.353814"
                                 y3="-0.226937"
                                 z3="0.30552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.936428"
                                 y3="0.763729"
                                 z3="-0.120618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.02677"
                                 y3="-0.649555"
                                 z3="-0.075823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.549153"
                                 y3="1.138877"
                                 z3="-0.542503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.700056"
                                 y3="-1.223652"
                                 z3="-0.466881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.033415"
                                 y3="1.577223"
                                 z3="0.198551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.216794"
                                 y3="-1.295466"
                                 z3="0.28977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.241786"
                                 y3="0.933399"
                                 z3="0.572645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.332139"
                                 y3="-0.481112"
                                 z3="0.617533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.910512"
                                 y3="-0.246603"
                                 z3="2.279246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.964059"
                                 y3="-1.484222"
                                 z3="1.509219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.896573"
                                 y3="-1.557834"
                                 z3="-1.124591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.844149"
                                 y3="-0.363027"
                                 z3="-1.943827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.845036"
                                 y3="0.674096"
                                 z3="-1.634453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.727136"
                                 y3="-1.125789"
                                 z3="-1.601019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.430621"
                                 y3="0.413085"
                                 z3="2.155053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.33121"
                                 y3="1.586924"
                                 z3="1.328683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.2670"
                                 y3="1.516805"
                                 z3="-1.141092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.321229"
                                 y3="0.29277"
                                 z3="-1.955977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.951453"
                                 y3="2.667954"
                                 z3="0.161898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.273864"
                                 y3="-2.387923"
                                 z3="0.322527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.118766"
                                 y3="1.535756"
                                 z3="0.832902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.27748"
                                 y3="-0.949554"
                                 z3="0.911748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 14 N 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.1607999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H14N2O4/c17-12(15-5-7-20-8-6-15)9-16-13(18)10-3-1-2-4-11(10)14(16)19/h1-4H,5-9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,17,18,7,8,10,11,9,13,14,12,15,16,5,6,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)(18,19)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:34OO1O1O1NNCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6;s1s7;s1s8;s2s5s9;;s13;s3s6s13;s4s6s14;s13;s14;s17;s18s19;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9739498 0.1526788 0.1464083</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= 11026 NPrTT= 57078 LenC2= 9425 LenP2D= 30471.</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= 228 RedAO= T EigKep= 6.87D-04 NBF= 228</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228</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= 217 217 218 218 218 MxSgAt= 34 MxSgA2= 34.</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">-950.750167050350</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-950.821837521407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.071670471058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.009214877607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.187377356199</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-950.192998316208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.816216561399</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.049986700686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.856988384478</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.119793257376</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.069806556690</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.123648515131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003855257755</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.123949213318</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000300698187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.123986235540</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037022222</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.123994613481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008377941</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.124181512379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000186898898</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.124181098935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000413443</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.124181845042</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000746106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.124181953662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000108620</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.124182019315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000065652</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.124182020391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.124182020591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000199</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.124182020643</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-951.124182020660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</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">-951.124182021</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.467075648415e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.219385239780e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.822433951932e+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=346956733.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      177682 IEndB=      177682 NGot=   939524096 MDV=   598571744</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   598571744 LenY=   598519319</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=  26106 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=    34.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     35 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=1111111111111111111111111111111111</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= 939523524 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=346789256.</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= 26106 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 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 4.55D+02 1.60D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 102 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 2.69D+02 3.96D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 6.58D-01 1.14D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 8.13D-04 4.21D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">79 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 1.16D-07 3.12D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">13 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 7.60D-12 3.19D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 1.53D-15 4.24D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.88D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 502 with 105 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 175.99 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">244.257 2.411 165.667 25.363 0.068 118.036</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">396.345 4.832 406.327 73.132 -0.933 206.725</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">PT2519.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-21T01:26:40.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="72">-18.77507 -18.76982 -18.76980 -18.73996 -14.05872 -14.04617 -10.02746 -10.02738 -10.00932 -9.96203 -9.96015 -9.95671 -9.95399 -9.94027 -9.94010 -9.93998 -9.93599 -9.93598 -9.93509 -9.93481 -0.98838 -0.96905 -0.95852 -0.94664 -0.88855 -0.86564 -0.80970 -0.74368 -0.72260 -0.70798 -0.68777 -0.65870 -0.61929 -0.61292 -0.58834 -0.56329 -0.56283 -0.52376 -0.50511 -0.47801 -0.47573 -0.46182 -0.44160 -0.43785 -0.43500 -0.43185 -0.42388 -0.41519 -0.40969 -0.40461 -0.39948 -0.38547 -0.38474 -0.37332 -0.37010 -0.35827 -0.35486 -0.34569 -0.34175 -0.33853 -0.33228 -0.32797 -0.32261 -0.27612 -0.25706 -0.25428 -0.24700 -0.24161 -0.23307 -0.22475 -0.21326 -0.20526</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="156">-0.12059 -0.07675 -0.03118 -0.01976 0.01392 0.03561 0.06538 0.07247 0.08096 0.08783 0.09339 0.09572 0.10107 0.10590 0.11152 0.11570 0.11895 0.13077 0.13217 0.13426 0.14229 0.15055 0.15990 0.16570 0.16931 0.17126 0.17877 0.18657 0.19004 0.19195 0.19456 0.20590 0.21718 0.22762 0.22882 0.24951 0.25096 0.25884 0.26326 0.26592 0.27458 0.28024 0.28562 0.28681 0.29718 0.29849 0.30582 0.31819 0.32548 0.32686 0.33675 0.33792 0.34740 0.34948 0.35228 0.35759 0.36102 0.37441 0.38018 0.38932 0.39914 0.41328 0.41767 0.42212 0.42904 0.43458 0.43594 0.43996 0.44758 0.45905 0.47421 0.47687 0.50504 0.51803 0.52168 0.53331 0.53705 0.54411 0.58479 0.59916 0.60061 0.61807 0.62427 0.65069 0.66416 0.66846 0.68747 0.69551 0.72499 0.74790 0.76699 0.77432 0.79676 0.80968 0.82642 0.84598 0.85978 0.87455 0.88155 0.88738 0.89032 0.90307 0.91082 0.92482 0.93569 0.95084 0.96406 0.98626 0.99088 0.99667 1.01248 1.03337 1.03723 1.06347 1.07702 1.09693 1.10318 1.10713 1.11934 1.13513 1.15572 1.16138 1.16980 1.19153 1.20315 1.22901 1.25488 1.30106 1.40289 1.43866 1.47193 1.51570 1.63914 1.68084 1.72205 1.73351 22.25614 22.40468 22.45173 22.46869 22.52545 22.54386 22.55816 22.55982 22.57836 22.58791 22.62977 22.66562 22.67140 22.76928 31.48509 31.49971 41.50455 41.51985 41.55146 41.56779</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="34">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="34">O O O O N N C C C 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="34">-0.242961 -0.270837 -0.202940 -0.202456 -0.144797 -0.224719 -0.361187 -0.369875 -0.498907 -0.302895 -0.290893 0.282076 0.186162 0.185607 0.109152 0.108348 -0.354206 -0.354085 -0.211962 -0.211955 0.266285 0.230418 0.238847 0.235036 0.267761 0.269284 0.226529 0.204885 0.196767 0.224616 0.268546 0.268608 0.237849 0.237900</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">O O O O N N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.242961 -0.270837 -0.202940 -0.202456 -0.144797 -0.224719 0.135516 0.104008 0.038138 0.128519 0.130490 0.282076 0.186162 0.185607 0.109152 0.108348 -0.085661 -0.085477 0.025887 0.025945</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">3.92872689e-01 2.33946060e-02 -5.86229635e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.44257415e+02 2.41084319e+00 1.65667372e+02 2.53627570e+01 6.82997239e-02 1.18035635e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-11.2609 -0.0006 -0.0005 -0.0005 7.7004 8.5651 20.8094 29.1990 37.0538</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="96">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="96">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="96">18.4319 29.0969 37.0401 68.8118 95.0972 117.3462 140.4514 144.2688 184.1045 222.0786 234.9302 265.9208 273.8396 313.9307 336.1631 359.1161 392.7990 416.2514 418.0686 450.7823 455.7943 523.3376 530.3261 533.0638 556.2048 595.2060 633.2648 658.2233 683.7546 703.4408 708.3278 775.1830 787.3640 795.0678 802.8574 830.4036 835.2534 887.2868 906.9161 929.9343 945.8035 974.1188 980.7039 1005.9903 1011.7012 1018.0792 1029.3626 1050.9219 1071.3571 1072.5431 1089.3712 1107.2937 1169.1686 1172.9437 1181.6559 1192.5611 1210.9916 1217.4502 1260.3845 1273.8529 1284.1437 1314.4645 1321.6980 1331.2073 1341.3223 1353.9771 1366.4758 1371.3976 1406.8129 1416.9970 1436.0146 1447.4434 1454.0296 1454.5783 1454.6587 1455.7496 1462.9687 1607.1860 1614.8227 1620.6496 1635.1106 1683.9011 2950.1980 2962.3164 2978.3196 2987.3845 3009.2611 3075.3797 3083.4535 3086.6809 3090.4124 3092.1554 3139.0376 3152.9599 3164.9249 3174.5629</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="96">5.9064 5.0535 5.9379 5.0996 5.9411 7.6261 5.1401 5.3862 7.0388 2.5100 4.6829 2.7448 2.7359 4.4768 8.0182 6.9604 1.8937 4.1335 4.3784 2.8254 4.8847 6.2734 4.6668 3.5734 3.7651 5.4501 3.0117 4.8308 6.9264 5.5327 3.1802 2.7860 5.1953 3.5913 2.4565 1.8462 3.8008 3.0084 1.4032 3.0718 3.3837 1.4149 5.2462 1.3468 2.3499 2.1304 2.4114 2.1501 3.7351 2.5547 2.8357 2.2040 1.1609 2.0232 3.0366 1.0600 3.1656 1.5810 1.5872 1.2018 1.4855 1.3781 1.3495 1.2947 1.2402 1.3320 1.3078 6.9904 2.0470 5.5592 1.3855 1.0819 1.1040 1.9090 2.1021 1.4422 1.1099 8.7014 7.6910 7.7817 12.1212 11.9051 1.0682 1.0680 1.0668 1.0650 1.0582 1.1034 1.0963 1.0959 1.0944 1.0990 1.0864 1.0906 1.0956 1.1003</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="96">0.0012 0.0025 0.0048 0.0142 0.0317 0.0619 0.0597 0.0661 0.1406 0.0729 0.1523 0.1144 0.1209 0.2599 0.5339 0.5289 0.1721 0.4220 0.4509 0.3383 0.5979 1.0123 0.7733 0.5983 0.6863 1.1376 0.7116 1.2332 1.9079 1.6130 0.9401 0.9864 1.8976 1.3376 0.9329 0.7501 1.5623 1.3955 0.6800 1.5651 1.7834 0.7910 2.9728 0.8031 1.4171 1.3010 1.5054 1.3991 2.5259 1.7315 1.9827 1.5922 0.9350 1.6400 2.4982 0.8882 2.7352 1.3807 1.4856 1.1490 1.4432 1.4029 1.3890 1.3518 1.3146 1.4387 1.4388 7.7460 2.3869 6.5765 1.6833 1.3354 1.3752 2.3798 2.6208 1.8007 1.3997 13.2425 11.8163 12.0422 19.0936 19.8891 5.4780 5.5220 5.5755 5.5997 5.6461 6.1486 6.1411 6.1516 6.1584 6.1913 6.3071 6.3879 6.4659 6.5335</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="96">0.3789 0.0905 2.6918 3.7747 1.0387 5.0356 0.0540 0.5201 1.9921 3.1041 0.3370 1.6763 18.9676 13.1345 5.6872 12.8299 1.1403 7.7936 0.2435 1.7244 0.0548 7.6733 23.4893 1.0738 19.8133 8.7205 15.5312 0.0022 0.1951 1.9721 64.6536 46.5366 0.0604 16.3863 19.8654 0.3627 1.3425 4.0453 0.0313 7.6777 64.4155 2.0392 1.4391 0.0043 14.7175 12.6126 31.4952 35.4738 36.2279 21.7000 29.5214 9.5306 9.5031 5.9269 2.3334 1.3584 14.9737 250.9109 50.3436 11.6879 0.0675 9.2748 10.4933 17.9432 3.5934 2.5118 1.0488 276.6130 50.9013 1.5530 133.6452 6.4596 18.1983 2.8578 10.2547 8.1139 13.6115 290.1669 5.4730 49.9940 402.1400 31.5229 46.1908 45.5713 32.6422 57.1366 28.1365 0.0643 37.3550 11.2547 24.3180 26.2375 1.8312 5.9936 6.3296 22.1099</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="34">8 8 8 8 7 7 6 6 6 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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                  <bond atomRefs2="a3 a15" order="S"/>
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                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
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                  <bond atomRefs2="a8 a23" order="S"/>
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                  <bond atomRefs2="a9 a12" order="S"/>
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                  <bond atomRefs2="a9 a26" order="S"/>
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                  <bond atomRefs2="a14 a18" order="S"/>
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                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
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               <property dictRef="cml:molmass">
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               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H14N2O4/c17-12(15-5-7-20-8-6-15)9-16-13(18)10-3-1-2-4-11(10)14(16)19/h1-4H,5-9H2">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
