<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2075</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000292937</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="4.69819"
                        y3="-0.20271"
                        z3="0.49926"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.03271"
                        y3="0.26056"
                        z3="-1.67638"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.56519"
                        y3="-2.57924"
                        z3="0.63453"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.11474"
                        y3="-2.30248"
                        z3="-1.61016"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.14211"
                        y3="0.34242"
                        z3="0.34858"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.17921"
                        y3="0.38185"
                        z3="-0.5944"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.6595"
                        y3="0.07042"
                        z3="1.64867"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.24758"
                        y3="0.59896"
                        z3="0.05942"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.37353"
                        y3="0.1299"
                        z3="0.11787"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.03585"
                        y3="-0.06373"
                        z3="1.51249"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.93666"
                        y3="0.63187"
                        z3="-2.05331"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.09839"
                        y3="-0.45778"
                        z3="-0.35171"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.23331"
                        y3="-0.04116"
                        z3="2.85031"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.76225"
                        y3="1.90669"
                        z3="0.1981"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.70713"
                        y3="0.0816"
                        z3="-0.47011"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.46151"
                        y3="-0.19631"
                        z3="-0.62349"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.12417"
                        y3="2.1649"
                        z3="-0.0713"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.97371"
                        y3="1.11193"
                        z3="-0.48214"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.53881"
                        y3="-1.83858"
                        z3="-0.54818"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.74485"
                        y3="-0.27881"
                        z3="2.3083"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.38926"
                        y3="1.5784"
                        z3="-2.22362"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.90755"
                        y3="0.6836"
                        z3="-2.56875"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.34088"
                        y3="-0.18303"
                        z3="-2.50778"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.37836"
                        y3="-0.27183"
                        z3="3.73774"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.78449"
                        y3="0.89669"
                        z3="3.05558"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.98197"
                        y3="-0.84697"
                        z3="2.73117"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.08703"
                        y3="2.70854"
                        z3="0.51389"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.11657"
                        y3="-1.01248"
                        z3="-0.94533"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.51861"
                        y3="3.18059"
                        z3="0.03622"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.03014"
                        y3="1.30745"
                        z3="-0.6928"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.5771"
                        y3="-0.21841"
                        z3="0.0333"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.16525"
                        y3="-3.47885"
                        z3="0.47265"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a31" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a32" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
               </bondArray>
               <formula concise="C14H13NO4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">246.15409999999986</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/C14H13NO4/c1-8-7-11(14(18)19)9(2)15(8)12-6-4-3-5-10(12)13(16)17/h3-7,16,18H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,18,17,16,14,10,7,6,12,9,8,19,15,5,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,19.1/rA:32OO1OO1NC3C3C3C3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7s9;s6;s8;s7;s8;s1s2s9;s12;s14;s16s17;s3s4s12;s10;s11;s11;s11;s13;s13;s13;s14;s16;s17;s18;s1;s3;/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-2945.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=000292937.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000292937</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">16 16 16 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">15.9949146 15.9949146 15.9949146 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">0 0 0 0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 1 2 3 3 4 5 5 5 6 6 7 7 8 8 9 9 10 11 11 11 12 12 13 13 13 14 14 16 16 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">15 31 15 19 32 19 6 7 8 9 11 10 13 12 14 10 15 20 21 22 23 16 19 24 25 26 17 27 18 28 18 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.4152 0.9949 1.2622 1.3957 0.9977 1.234 1.4023 1.4255 1.4425 1.4132 1.4999 1.3896 1.5012 1.4176 1.4122 1.4479 1.4583 1.0873 1.1066 1.1005 1.107 1.4143 1.5028 1.1022 1.107 1.1064 1.4121 1.0948 1.412 1.0949 1.414 1.0949 1.0948</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="53">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">15 19 6 6 7 5 5 9 5 5 10 5 5 12 6 6 10 7 7 9 6 6 6 21 21 22 8 8 16 7 7 7 24 24 25 8 8 17 1 1 2 12 12 18 14 14 18 16 16 17 3 3 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">1 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="53">31 32 7 8 8 9 11 11 10 13 13 12 14 14 10 15 15 9 20 20 21 22 23 22 23 23 16 19 19 24 25 26 25 26 26 17 27 27 2 9 9 18 28 28 18 29 29 17 30 30 4 12 12</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="53">107.5189 109.4761 110.5028 124.9409 124.5036 106.325 122.6275 131.0411 106.7715 121.8964 131.3274 120.2508 119.7438 120.0033 108.1919 125.138 126.6699 108.2087 126.3871 125.4041 111.8553 108.7086 111.3233 108.9125 107.4714 108.489 119.7593 119.9581 120.2404 109.2681 112.4315 111.7401 107.7167 108.0471 107.4631 120.1384 118.8025 121.0589 120.1646 111.7718 128.0634 120.1098 119.6892 120.201 119.9157 119.8913 120.1929 120.0732 119.75 120.1767 122.4284 111.7008 125.865</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="72">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">31 31 32 32 7 7 8 8 6 6 8 8 6 6 7 7 5 5 11 11 5 5 5 9 9 9 5 5 13 13 5 5 5 10 10 10 5 5 14 14 5 5 12 12 6 6 15 15 6 6 10 10 8 8 19 19 8 8 16 16 8 8 27 27 12 12 28 28 14 14 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">15 15 19 19 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 10 10 10 10 13 13 13 13 13 13 12 12 12 12 14 14 14 14 10 10 10 10 15 15 15 15 16 16 16 16 19 19 19 19 17 17 17 17 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="72">2 9 4 12 9 11 9 11 10 13 10 13 12 14 12 14 10 15 10 15 21 22 23 21 22 23 9 20 9 20 24 25 26 24 25 26 16 19 16 19 17 27 17 27 7 20 7 20 1 2 1 2 18 28 18 28 3 4 3 4 18 29 18 29 17 30 17 30 16 30 16 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="72">-0.0215 -179.8657 2.3127 -178.5115 0.0468 179.2246 177.4999 -3.3224 -0.1166 -179.4086 -177.5831 3.125 88.4853 -92.0449 -94.4098 85.06 0.0387 -179.7982 -179.0432 1.1199 55.8308 176.1312 -64.4222 -125.2154 -4.915 114.5316 0.1369 -179.7449 179.3365 -0.5454 178.9925 -61.4654 59.4739 -0.1047 119.4374 -119.6233 179.5568 -2.7967 0.0884 177.7349 -179.4367 0.7097 0.0344 -179.8191 -0.1118 179.7715 179.7219 -0.3948 -179.5084 0.6627 0.6848 -179.1441 -0.1773 179.7244 -177.817 2.0847 88.3287 -92.5297 -94.0363 85.1053 -0.0687 -179.9169 179.7815 -0.0667 0.1436 -179.9189 -179.7576 0.1798 -0.0203 -179.9575 179.8275 -0.1098</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">168</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">192</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 9870 NPrTT= 51159 LenC2= 8946 LenP2D= 29626.</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= 216 RedAO= T EigKep= 6.79D-04 NBF= 216</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216</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 16 out of a maximum of 168</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="90">0.00131 0.00383 0.00751 0.00889 0.01304 0.01312 0.01365 0.01399 0.01491 0.01550 0.01563 0.01712 0.01739 0.01809 0.01887 0.01917 0.01921 0.01921 0.01924 0.01986 0.02010 0.02267 0.02834 0.05331 0.06284 0.06981 0.07094 0.07345 0.07365 0.14672 0.15721 0.15872 0.15990 0.15998 0.16000 0.16000 0.16000 0.16002 0.16004 0.16033 0.16135 0.16163 0.19653 0.21983 0.22634 0.23411 0.23832 0.24158 0.24595 0.24980 0.24999 0.25000 0.25006 0.25040 0.25197 0.25522 0.31550 0.32320 0.32728 0.32932 0.32951 0.32963 0.33031 0.33440 0.33644 0.34253 0.34257 0.34260 0.34278 0.35123 0.35376 0.36407 0.37156 0.38724 0.39203 0.39920 0.41402 0.41756 0.43104 0.43238 0.43438 0.43694 0.44227 0.46307 0.47505 0.48165 0.48593 0.55069 0.70731 0.78894</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.77564158D-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">0.00201380 0.00000411 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000344 0.00000052 0.00000052</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="158">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="158">2.67370 1.88016 2.38726 2.63415 1.88155 2.37307 2.64179 2.68844 2.72235 2.67090 2.83396 2.62553 2.83595 2.69593 2.67349 2.73494 2.75396 2.05475 2.09073 2.08008 2.09287 2.68599 2.82872 2.08282 2.09123 2.09191 2.66645 2.06878 2.65993 2.06863 2.67205 2.06947 2.06867 1.87665 1.90565 1.92790 2.17856 2.17670 1.85864 2.14466 2.27982 1.86559 2.13207 2.28458 2.15010 2.04772 2.08493 1.88580 2.18420 2.21313 1.88679 2.20626 2.19013 1.95323 1.89699 1.95330 1.90419 1.87142 1.88298 2.07582 2.19384 2.01345 1.90674 1.96964 1.94947 1.87988 1.88152 1.87329 2.11162 2.06495 2.10642 2.09626 1.95239 2.23453 2.11551 2.05465 2.11302 2.09033 2.09172 2.10101 2.08775 2.09442 2.10101 2.12588 1.98667 2.16987 0.00083 -3.14104 0.03975 3.14130 -0.00889 -3.14019 3.12499 -0.00631 0.00588 -3.09385 -3.12801 0.05545 1.31735 -1.79236 -1.83304 1.34043 0.00838 -3.12310 3.13858 0.00711 0.90207 3.00623 -1.19911 -2.22653 -0.12236 1.95548 -0.00047 -3.13731 3.09423 -0.04261 3.12036 -1.07213 1.04037 0.03178 2.12247 -2.04821 -3.08493 0.07010 0.02414 -3.10401 3.10903 -0.01157 -0.00192 -3.12253 -0.00496 3.13193 3.12630 -0.01999 3.13328 -0.00862 0.00370 -3.13820 -0.02773 3.11922 3.10179 -0.03445 0.32612 -2.85668 -2.80245 0.29793 -0.01745 3.14093 3.10266 -0.02215 0.00861 -3.13353 -3.13852 0.00253 0.01410 -3.12695 3.13881 -0.00224</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="158">0.00000 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00002 -0.00006 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00009 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00006 0.00006 -0.00001 0.00000 0.00001 0.00001 -0.00004 0.00002 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00013 -0.00010 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00005 0.00009 -0.00004 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00003 0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 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 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="158">0.00002 0.00000 0.00001 -0.00011 -0.00002 0.00006 -0.00013 0.00001 0.00006 0.00004 -0.00003 0.00003 -0.00002 -0.00006 0.00003 0.00001 -0.00003 0.00000 -0.00003 0.00001 0.00004 0.00001 0.00000 0.00001 0.00003 -0.00002 0.00005 -0.00002 0.00002 -0.00001 -0.00007 0.00001 0.00001 -0.00002 0.00000 0.00003 -0.00001 -0.00001 0.00001 -0.00011 0.00011 -0.00001 0.00001 0.00005 0.00019 -0.00013 -0.00005 -0.00001 -0.00008 0.00009 -0.00002 0.00002 0.00000 0.00005 0.00009 -0.00024 0.00015 0.00003 -0.00008 -0.00006 0.00027 -0.00021 0.00004 -0.00003 0.00000 0.00000 -0.00002 0.00000 0.00012 -0.00014 0.00003 0.00000 0.00002 -0.00001 0.00013 -0.00012 0.00000 -0.00008 0.00011 -0.00003 -0.00004 0.00006 -0.00002 -0.00009 0.00020 -0.00010 -0.00017 0.00017 -0.00030 -0.00006 -0.00041 -0.00092 -0.00018 -0.00070 0.00061 -0.00033 0.00039 -0.00055 0.00104 0.00062 0.00130 0.00088 0.00006 0.00038 0.00062 0.00094 -0.00178 -0.00149 -0.00168 -0.00243 -0.00214 -0.00233 -0.00055 -0.00066 0.00049 0.00038 0.00088 0.00089 0.00087 -0.00030 -0.00029 -0.00031 -0.00112 -0.00097 -0.00069 -0.00055 0.00090 0.00030 0.00050 -0.00010 0.00032 0.00042 -0.00001 0.00010 -0.00021 0.00016 0.00016 0.00053 0.00036 0.00025 0.00023 0.00013 -0.00349 -0.00324 -0.00335 -0.00310 0.00004 -0.00020 0.00066 0.00041 0.00018 -0.00022 0.00028 -0.00012 -0.00038 0.00002 -0.00013 0.00027</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="158">-0.00002 0.00000 0.00000 0.00005 0.00001 -0.00001 0.00014 -0.00021 0.00000 0.00000 -0.00004 0.00000 0.00006 0.00016 -0.00011 -0.00005 0.00002 0.00000 -0.00002 -0.00002 0.00003 0.00007 0.00009 -0.00002 -0.00003 0.00003 -0.00003 0.00003 -0.00003 0.00002 0.00006 -0.00001 -0.00001 0.00004 -0.00003 0.00002 -0.00042 0.00040 -0.00007 0.00008 0.00000 0.00004 -0.00021 0.00017 0.00000 -0.00008 0.00006 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00000 -0.00003 0.00022 0.00001 -0.00018 -0.00007 0.00039 -0.00031 0.00005 -0.00013 0.00002 0.00001 0.00001 0.00005 -0.00003 0.00010 -0.00008 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00017 0.00014 0.00001 -0.00011 0.00010 -0.00016 0.00020 -0.00002 0.00004 -0.00001 -0.00089 -0.00024 -0.00041 -0.00057 0.00012 -0.00004 0.00060 0.00080 0.00008 0.00027 -0.00024 0.00036 0.00036 0.00097 0.00007 -0.00011 0.00024 0.00006 -0.00208 -0.00182 -0.00207 -0.00228 -0.00202 -0.00226 -0.00054 0.00005 -0.00077 -0.00018 0.00040 0.00036 0.00034 0.00065 0.00062 0.00060 0.00108 0.00049 0.00047 -0.00013 -0.00101 -0.00062 -0.00043 -0.00004 0.00030 -0.00028 0.00048 -0.00010 0.00042 0.00036 0.00020 0.00015 -0.00014 -0.00011 0.00040 0.00043 -0.00096 -0.00031 -0.00154 -0.00088 0.00005 0.00012 -0.00034 -0.00027 -0.00023 0.00006 -0.00027 0.00002 0.00028 -0.00001 0.00021 -0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="158">0.00000 0.00000 0.00001 -0.00006 -0.00002 0.00005 0.00001 -0.00020 0.00006 0.00004 -0.00007 0.00003 0.00004 0.00010 -0.00008 -0.00004 0.00000 0.00000 -0.00005 -0.00001 0.00007 0.00008 0.00009 -0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00002 -0.00004 0.00005 -0.00043 0.00039 -0.00006 -0.00004 0.00011 0.00003 -0.00021 0.00021 0.00019 -0.00021 0.00002 0.00001 -0.00008 0.00007 -0.00003 0.00000 0.00003 0.00004 0.00009 -0.00028 0.00037 0.00004 -0.00026 -0.00014 0.00066 -0.00052 0.00009 -0.00016 0.00002 0.00002 -0.00001 0.00005 0.00009 -0.00004 -0.00005 0.00000 0.00002 -0.00003 0.00011 -0.00011 0.00000 -0.00005 -0.00006 0.00011 -0.00003 -0.00005 0.00008 -0.00025 0.00040 -0.00012 -0.00013 0.00016 -0.00118 -0.00030 -0.00082 -0.00149 -0.00006 -0.00073 0.00121 0.00047 0.00046 -0.00028 0.00080 0.00099 0.00166 0.00184 0.00013 0.00027 0.00087 0.00101 -0.00386 -0.00331 -0.00374 -0.00471 -0.00416 -0.00459 -0.00109 -0.00061 -0.00028 0.00020 0.00128 0.00126 0.00122 0.00035 0.00033 0.00029 -0.00003 -0.00048 -0.00022 -0.00067 -0.00010 -0.00032 0.00007 -0.00015 0.00062 0.00014 0.00047 0.00000 0.00020 0.00052 0.00037 0.00069 0.00022 0.00015 0.00063 0.00056 -0.00445 -0.00355 -0.00489 -0.00399 0.00010 -0.00008 0.00032 0.00014 -0.00005 -0.00017 0.00002 -0.00009 -0.00011 0.00001 0.00007 0.00019</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="158">2.67370 1.88015 2.38727 2.63409 1.88154 2.37312 2.64180 2.68824 2.72241 2.67094 2.83388 2.62556 2.83599 2.69603 2.67341 2.73490 2.75396 2.05475 2.09068 2.08007 2.09294 2.68607 2.82881 2.08281 2.09123 2.09192 2.66647 2.06879 2.65993 2.06864 2.67203 2.06947 2.06866 1.87667 1.90561 1.92795 2.17812 2.17709 1.85859 2.14462 2.27993 1.86562 2.13186 2.28480 2.15029 2.04751 2.08494 1.88581 2.18412 2.21320 1.88676 2.20626 2.19016 1.95327 1.89708 1.95303 1.90456 1.87145 1.88273 2.07569 2.19450 2.01293 1.90683 1.96948 1.94948 1.87990 1.88151 1.87334 2.11171 2.06491 2.10637 2.09627 1.95242 2.23450 2.11562 2.05453 2.11302 2.09028 2.09166 2.10112 2.08772 2.09437 2.10109 2.12563 1.98707 2.16975 0.00070 -3.14088 0.03857 3.14100 -0.00971 3.14150 3.12492 -0.00705 0.00709 -3.09338 -3.12755 0.05517 1.31815 -1.79138 -1.83138 1.34228 0.00850 -3.12283 3.13945 0.00812 0.89821 3.00292 -1.20285 -2.23123 -0.12652 1.95089 -0.00156 -3.13792 3.09395 -0.04240 3.12164 -1.07087 1.04159 0.03213 2.12280 -2.04792 -3.08496 0.06962 0.02391 -3.10469 3.10893 -0.01189 -0.00185 -3.12267 -0.00434 3.13208 3.12677 -0.01999 3.13348 -0.00810 0.00407 -3.13751 -0.02751 3.11937 3.10241 -0.03390 0.32167 -2.86023 -2.80734 0.29394 -0.01736 3.14085 3.10297 -0.02201 0.00855 -3.13369 -3.13850 0.00244 0.01399 -3.12694 3.13888 -0.00205</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">0.000126 0.000022 0.008542 0.002014</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">-4.400526e-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="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 1 2 3 3 4 5 5 5 6 6 7 7 8 8 9 9 10 11 11 11 12 12 13 13 13 14 14 16 16 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">15 31 15 19 32 19 6 7 8 9 11 10 13 12 14 10 15 20 21 22 23 16 19 24 25 26 17 27 18 28 18 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.4149 0.9949 1.2633 1.3939 0.9957 1.2558 1.398 1.4227 1.4406 1.4134 1.4997 1.3894 1.5007 1.4266 1.4147 1.4473 1.4573 1.0873 1.1064 1.1007 1.1075 1.4214 1.4969 1.1022 1.1066 1.107 1.411 1.0947 1.4076 1.0947 1.414 1.0951 1.0947</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="53">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">15 19 6 6 7 5 5 9 5 5 10 5 5 12 6 6 10 7 7 9 6 6 6 21 21 22 8 8 16 7 7 7 24 24 25 8 8 17 1 1 2 12 12 18 14 14 18 16 16 17 3 3 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">1 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="53">31 32 7 8 8 9 11 11 10 13 13 12 14 14 10 15 15 9 20 20 21 22 23 22 23 23 16 19 19 24 25 26 25 26 26 17 27 27 2 9 9 18 28 28 18 29 29 17 30 30 4 12 12</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="53">107.5244 109.1856 110.4608 124.8221 124.7156 106.4925 122.8801 130.6242 106.8905 122.1588 130.8969 123.1919 117.3258 119.4574 108.0486 125.1454 126.8032 108.1052 126.4091 125.4851 111.9119 108.6898 111.9161 109.1021 107.2243 107.887 118.936 125.6978 115.3622 109.2484 112.8519 111.6962 107.7092 107.8031 107.3315 120.987 118.3128 120.6891 120.1071 111.8638 128.0291 121.2097 117.7225 121.0671 119.7672 119.8467 120.379 119.6192 120.0015 120.3793 121.8041 113.8281 124.3246</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="71">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="71">31 31 32 32 7 7 8 8 6 6 8 8 6 6 7 7 5 5 11 11 5 5 5 9 9 9 5 5 13 13 5 5 5 10 10 10 5 5 14 14 5 5 12 12 6 6 15 15 6 6 10 10 8 8 19 19 8 8 16 16 8 8 27 27 12 12 28 28 14 14 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">15 15 19 19 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 10 10 10 10 13 13 13 13 13 13 12 12 12 12 14 14 14 14 10 10 10 10 15 15 15 15 16 16 16 16 19 19 19 19 17 17 17 17 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="71">2 9 4 12 9 11 9 11 10 13 10 13 12 14 12 14 10 15 10 15 21 22 23 21 22 23 9 20 9 20 24 25 26 24 25 26 16 19 16 19 17 27 17 27 7 20 7 20 1 2 1 2 18 28 18 28 3 4 3 4 18 29 18 29 17 30 17 30 16 30 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="71">0.0477 -179.9683 2.2774 179.983 -0.5093 180.0803 179.0486 -0.3618 0.3367 -177.2645 -179.2218 3.177 75.4786 -102.6949 -105.0253 76.8011 0.48 -178.9402 179.8276 0.4074 51.6846 172.2446 -68.704 -127.5705 -7.0106 112.0409 -0.0268 -179.7543 177.2864 -2.4412 178.7834 -61.4283 59.6089 1.8206 121.6088 -117.354 -176.7535 4.0166 1.3829 -177.8469 178.1345 -0.6631 -0.1101 -178.9077 -0.2841 179.4466 179.1238 -1.1454 179.5236 -0.4939 0.212 -179.8054 -1.5886 178.7181 177.7192 -1.9741 18.6853 -163.6758 -160.5688 17.0701 -0.9999 179.962 177.7692 -1.269 0.4931 -179.538 -179.8239 0.1451 0.8077 -179.1611 179.8407</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="71">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="4.698186"
                                 y3="-0.20271"
                                 z3="0.499262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.032707"
                                 y3="0.260558"
                                 z3="-1.676378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.565191"
                                 y3="-2.579235"
                                 z3="0.634526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.114736"
                                 y3="-2.302478"
                                 z3="-1.610163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.142114"
                                 y3="0.342423"
                                 z3="0.348576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.179207"
                                 y3="0.381853"
                                 z3="-0.594403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.659504"
                                 y3="0.070423"
                                 z3="1.648669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.247581"
                                 y3="0.598957"
                                 z3="0.059418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.373527"
                                 y3="0.1299"
                                 z3="0.117868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.035849"
                                 y3="-0.063734"
                                 z3="1.512492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.936658"
                                 y3="0.631866"
                                 z3="-2.053307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.098389"
                                 y3="-0.457783"
                                 z3="-0.351708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.233309"
                                 y3="-0.041158"
                                 z3="2.85031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.76225"
                                 y3="1.906687"
                                 z3="0.198099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.707134"
                                 y3="0.081597"
                                 z3="-0.470105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.461505"
                                 y3="-0.196307"
                                 z3="-0.623492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.124165"
                                 y3="2.164904"
                                 z3="-0.071299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.973705"
                                 y3="1.11193"
                                 z3="-0.482143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.538806"
                                 y3="-1.838582"
                                 z3="-0.54818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.74485"
                                 y3="-0.278806"
                                 z3="2.3083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.389264"
                                 y3="1.578398"
                                 z3="-2.223621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.907549"
                                 y3="0.683599"
                                 z3="-2.568754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.340883"
                                 y3="-0.183031"
                                 z3="-2.507777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.378362"
                                 y3="-0.271832"
                                 z3="3.73774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.784485"
                                 y3="0.896686"
                                 z3="3.055581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.98197"
                                 y3="-0.84697"
                                 z3="2.731171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.087034"
                                 y3="2.708539"
                                 z3="0.513885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.116571"
                                 y3="-1.012476"
                                 z3="-0.945325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.518611"
                                 y3="3.180588"
                                 z3="0.036215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.030136"
                                 y3="1.307451"
                                 z3="-0.692804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.577103"
                                 y3="-0.218413"
                                 z3="0.0333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.165254"
                                 y3="-3.478847"
                                 z3="0.472649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a31" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                        </bondArray>
                        <formula concise="C14H13NO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">246.15409999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H13NO4/c1-8-7-11(14(18)19)9(2)15(8)12-6-4-3-5-10(12)13(16)17/h3-7,16,18H,1-2H3">
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="216">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="216">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   C  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  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="216">1.13238 0.85937 0.95321 0.89518 0.99426 1.26713 1.17866 0.22396 0.51912 0.41737 1.13252 0.85919 0.97190 0.86242 1.27695 1.04847 1.05293 0.44451 0.39451 0.23776 1.13239 0.85934 0.95669 0.88950 1.23504 1.05019 1.15549 0.48200 0.26563 0.37476 1.13254 0.85913 0.97897 0.85671 1.02447 1.24154 1.11185 0.34162 0.38748 0.26554 1.15918 0.83096 0.81831 0.78966 0.96684 1.13572 0.98956 0.10788 0.42001 0.14298 1.17441 0.81397 0.76001 0.34865 0.84113 0.81324 0.88901 0.01174 0.18815 -0.06977 1.17439 0.81415 0.75945 0.29900 0.91211 0.84460 0.80208 -0.06418 0.21315 -0.10720 1.17434 0.81392 0.75996 0.38206 0.81747 0.93250 0.83003 -0.07995 -0.06845 0.17605 1.17423 0.81404 0.74327 0.43968 0.88438 0.86867 0.89884 -0.05019 0.25131 -0.12957 1.17430 0.81406 0.74090 0.58111 0.91264 0.81576 0.90977 0.10248 0.25584 0.17562 1.17413 0.81429 0.71917 0.73487 0.96605 0.92735 0.86201 0.24937 0.20001 0.15532 1.17431 0.81384 0.75858 0.41767 0.92113 0.88231 0.81529 -0.13381 -0.11810 0.18264 1.17416 0.81432 0.72087 0.72677 0.92112 0.93281 0.89043 0.21392 0.21923 0.19194 1.17439 0.81401 0.75626 0.53717 0.92429 0.91819 0.77082 0.08117 0.12932 0.23781 1.17464 0.81378 0.80036 0.27202 0.87907 0.73323 0.82769 0.13958 0.17849 0.10899 1.17439 0.81404 0.75468 0.56155 0.90717 0.93231 0.77350 0.08182 0.12414 0.23255 1.17442 0.81414 0.75742 0.53488 0.90504 0.93666 0.76117 -0.00111 0.12191 0.21272 1.17442 0.81415 0.75695 0.53679 0.93637 0.90388 0.76321 0.14027 -0.01521 0.21709 1.17460 0.81379 0.80425 0.30322 0.75527 0.88513 0.80936 0.19449 0.15039 0.06766 0.51134 0.20852 0.50750 0.26370 0.50137 0.20054 0.50395 0.23223 0.50887 0.24897 0.50851 0.25831 0.50574 0.23466 0.51181 0.21894 0.51364 0.23247 0.51421 0.24543 0.51427 0.24616 0.47537 0.15053 0.47034 0.14288</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.9465 0.6961 2.5293</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.5991</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-101.0517 -99.0738 -116.8091</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.3697 7.1391 -3.1974</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.5932 6.5710 -11.1642 -5.3697 7.1391 -3.1974</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-16.8245 -20.8087 32.8151 -22.5014 0.9942 6.8924 -7.3707 5.3832 15.3654 1.5886</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3450.2758 -858.8504 -1122.7651 -61.6162 151.3030 39.8830 -44.2003 17.4032 -28.1882 -834.8363 -1029.9323 -408.4430 23.1864 -20.4253 5.1724</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="4.681552"
                                 y3="-0.188614"
                                 z3="0.568926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.988949"
                                 y3="0.070972"
                                 z3="-1.631934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.575086"
                                 y3="-2.279767"
                                 z3="-0.009961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.344435"
                                 y3="-2.658461"
                                 z3="-1.456011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.123872"
                                 y3="0.344993"
                                 z3="0.416794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.149129"
                                 y3="0.293502"
                                 z3="-0.532167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.64976"
                                 y3="0.17014"
                                 z3="1.727074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.268473"
                                 y3="0.555702"
                                 z3="0.11294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.350396"
                                 y3="0.094236"
                                 z3="0.185395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.023933"
                                 y3="0.015025"
                                 z3="1.593137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.904917"
                                 y3="0.447782"
                                 z3="-2.003749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.107842"
                                 y3="-0.45444"
                                 z3="-0.444134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.230941"
                                 y3="0.120095"
                                 z3="2.941164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.79732"
                                 y3="1.845942"
                                 z3="0.351926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.677518"
                                 y3="0.001747"
                                 z3="-0.4096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.451413"
                                 y3="-0.127726"
                                 z3="-0.773296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.141009"
                                 y3="2.148518"
                                 z3="0.045435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.970391"
                                 y3="1.157605"
                                 z3="-0.528653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.708961"
                                 y3="-1.872326"
                                 z3="-0.710939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.737058"
                                 y3="-0.143474"
                                 z3="2.398504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.31658"
                                 y3="1.356626"
                                 z3="-2.231582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.876223"
                                 y3="0.509144"
                                 z3="-2.51796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.351642"
                                 y3="-0.414854"
                                 z3="-2.423631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.39214"
                                 y3="-0.043153"
                                 z3="3.835547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.803359"
                                 y3="1.054491"
                                 z3="3.095667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.962325"
                                 y3="-0.708782"
                                 z3="2.882304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.131852"
                                 y3="2.611905"
                                 z3="0.762933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.07151"
                                 y3="-0.91182"
                                 z3="-1.219376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.531149"
                                 y3="3.153365"
                                 z3="0.238704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.010427"
                                 y3="1.385523"
                                 z3="-0.783068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.554995"
                                 y3="-0.242059"
                                 z3="0.095494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.372975"
                                 y3="-3.227841"
                                 z3="-0.237282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a31" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                        </bondArray>
                        <formula concise="C14H13NO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">246.15409999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H13NO4/c1-8-7-11(14(18)19)9(2)15(8)12-6-4-3-5-10(12)13(16)17/h3-7,16,18H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,18,17,16,14,10,7,6,12,9,8,19,15,5,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,19.1/rA:32OO1OO1NC3C3C3C3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7s9;s6;s8;s7;s8;s1s2s9;s12;s14;s16s17;s3s4s12;s10;s11;s11;s11;s13;s13;s13;s14;s16;s17;s18;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 2.321825 0.000000 5.686851 5.383975 0.000000 7.717837 6.898732 2.316261 0.000000 4.591331 4.383058 2.749550 4.315168 0.000000 3.731334 3.053455 3.141231 4.666108 1.397974 0.000000 4.210149 4.737399 3.243391 5.205595 1.422661 2.317058 0.000000 6.013712 5.560579 2.921605 3.734990 1.440608 2.515892 2.536475 0.000000 2.379367 2.447056 3.772599 5.684452 2.252517 1.413381 2.296671 3.648893 0.000000 2.855418 3.776970 3.819803 5.960493 2.258958 2.315113 1.389371 3.650103 1.447270 0.000000 4.613743 3.129135 3.688512 4.528471 2.545511 1.499665 3.749830 3.035727 2.647028 3.791710 0.000000 6.869703 6.233601 2.422739 2.436715 2.522070 3.342907 3.564914 1.426625 4.535773 4.630598 3.510430 0.000000 5.464010 6.222790 3.819282 5.614480 2.559085 3.741483 1.500718 3.043859 3.776008 2.629197 5.084262 3.913195 0.000000 6.794284 6.369233 4.318136 4.884426 2.438860 3.445759 3.269182 1.414749 4.505526 4.415297 3.847875 2.453955 3.483712 0.000000 1.414861 1.263283 4.842485 6.666003 3.664580 2.548116 3.709589 5.004273 1.457335 2.597205 3.229176 5.803421 5.149532 5.827078 0.000000 8.243202 7.492378 3.672495 2.845368 3.797689 4.626074 4.812504 2.453103 5.884671 5.966557 4.563204 1.421363 4.922405 2.810252 7.139377 0.000000 8.180995 7.613545 5.118275 5.098620 3.748341 4.709564 4.594760 2.459270 5.864742 5.798603 4.843673 2.842975 4.579109 1.411023 7.162960 2.438844 0.000000 8.824574 8.108581 4.859287 4.250422 4.279860 5.191933 5.235378 2.841529 6.449261 6.460604 5.142799 2.464736 5.205723 2.443658 7.735677 1.407574 1.413988 0.000000 6.731389 6.090223 1.393934 1.255773 3.089913 3.590466 3.959690 2.601563 4.598822 4.775496 3.726475 1.496894 4.414991 3.868205 5.711139 2.466507 4.334750 3.785205 0.000000 2.670290 4.225831 4.618955 6.855947 3.315797 3.361740 2.214945 4.664432 2.259173 1.087329 4.804805 5.625863 3.028690 5.357877 2.964962 6.953973 6.733634 7.433096 5.694264 0.000000 5.411432 3.936849 4.353622 4.878877 2.841556 2.170572 4.146049 2.941200 3.401737 4.398116 1.106366 3.514649 5.346597 3.373799 4.056011 4.304378 4.215071 4.617109 4.103816 5.435689 0.000000 4.229138 2.332520 4.480736 5.382881 3.422055 2.125686 4.431642 4.100356 2.775810 4.143319 1.100733 4.593694 5.864601 4.849556 2.819096 5.642088 5.867807 6.209729 4.668004 5.033743 1.797978 0.000000 5.268273 3.754039 3.187872 3.638529 2.949112 2.171495 4.202314 3.162427 3.325840 4.372160 1.107499 3.157379 5.422786 4.175279 3.910413 4.155632 4.986560 4.974288 3.050184 5.386728 1.782205 1.785221 0.000000 5.393610 6.545488 4.552571 6.506095 3.451159 4.445593 2.134836 4.119960 4.144545 2.773903 5.882290 4.973403 1.102180 4.527476 5.368147 6.001791 5.625968 6.286473 5.332077 2.752053 6.226970 6.547869 6.270337 0.000000 6.165548 6.803216 4.562271 6.072784 2.922243 4.189570 2.183273 3.059703 4.397493 3.366255 5.412055 4.063095 1.106630 3.023651 5.785623 4.835153 3.995674 4.814189 4.886371 3.802067 5.452076 6.244227 5.827148 1.783666 0.000000 6.121735 6.745479 3.314083 4.953025 2.892923 4.137805 2.169304 3.059743 4.346525 3.332205 5.357028 3.527334 1.106990 3.691429 5.733204 4.460560 4.578062 4.915942 3.850026 3.773469 5.661568 6.221218 5.474108 1.785024 1.783235 0.000000 6.455711 6.197930 4.983555 5.845582 2.614488 3.500736 3.172685 2.160816 4.335696 4.170372 4.060343 3.436865 3.430080 1.094749 5.596231 3.904606 2.183173 3.441001 4.755385 5.023512 3.555391 4.922843 4.638558 4.337378 2.824021 3.943024 0.000000 8.963099 8.130626 3.944483 2.467699 4.675239 5.401863 5.669444 3.433031 6.650294 6.776702 5.218101 2.160136 5.755425 3.904636 7.844602 1.094673 3.439658 2.183997 2.600522 7.748290 5.042395 6.251478 4.611017 6.799338 5.759060 5.150925 4.998778 0.000000 8.872786 8.339803 6.190240 6.169090 4.612792 5.538778 5.347418 3.447227 6.629758 6.522470 5.659280 3.938062 5.234061 2.174474 7.894168 3.434539 1.095116 2.182849 5.429527 7.404344 4.912800 6.620481 5.907308 6.208640 4.473069 5.338882 2.514880 4.352438 0.000000 9.911622 9.134407 5.805540 4.890212 5.374328 6.260638 6.309967 3.936198 7.535719 7.550287 6.112341 3.453309 6.189887 3.438641 8.805379 2.172681 2.182499 1.094691 4.638800 8.513739 5.520510 7.155685 5.889363 7.249859 5.731804 5.848777 4.351721 2.519864 2.521417 0.000000 0.994935 2.352551 6.460748 8.405186 5.472198 4.482459 5.185874 6.869966 3.223449 3.844141 5.148390 7.684749 6.458022 7.647355 1.959459 9.048936 9.018749 9.647880 7.488201 3.640651 5.950804 4.574692 5.783660 6.378294 7.149178 7.103492 7.300993 9.738945 9.700898 10.726091 0.000000 5.952740 5.643899 0.995675 2.386661 3.666035 3.847547 4.055978 3.903815 4.316434 4.428520 4.273595 3.277851 4.618590 5.302755 5.183283 4.401683 6.053692 5.679651 1.961283 5.112043 5.046787 4.921935 3.635669 5.226431 5.443542 4.052754 5.973187 4.472988 7.135855 6.564067 6.645785 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6487397 0.2503551 0.2320470</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= 212 212 212 212 212 MxSgAt= 32 MxSgA2= 32.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 9870 NPrTT= 51159 LenC2= 8944 LenP2D= 29594.</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= 216 RedAO= T EigKep= 6.30D-04 NBF= 216</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216</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= 211 211 211 211 211 MxSgAt= 32 MxSgA2= 32.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-895.424561678930</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.289945098625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.134616580305</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.658517978593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.368572879968</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.569804157692</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.088713820901</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.803324898064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.233520740372</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.840784856660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.037459958596</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.842717313684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001932457024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.843018911615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000301597931</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.843059872017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040960403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.843065610696</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005738678</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.843158996649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000093385953</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.843158817750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000178899</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.843159681787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000864036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.843159846458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000164672</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.843159910904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000064445</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.843159916366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005462</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.843159916423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.843159916485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.843159916477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000009</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">-895.843159916</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">8.916987604104e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.909749226508e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.713512821173e+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=279904988.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      161174 IEndB=      161174 NGot=   402653184 MDV=   127857245</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   127857245 LenY=   127810148</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=  23436 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.94610469e+00 2.73871821e-01 9.95116045e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="32">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="32">8 8 8 8 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000012541 -0.000013079 0.000023179</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000046055 0.000019690 -0.000209994</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000177183 -0.001073245 0.003490769</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006818344 -0.007573128 -0.018761566</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000031404 -0.000003541 0.000008631</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000025989 -0.000186720 0.000045067</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000014319 0.000170956 0.000004641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000357219 -0.000163437 0.000339766</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000017876 0.000000644 0.000022501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000021853 -0.000008472 -0.000006981</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000002820 0.000036832 0.000000875</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000585128 0.000954082 0.000791394</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000011398 -0.000028039 -0.000015497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000040951 0.000068109 0.000049039</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000047644 -0.000021172 0.000183127</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000308444 0.000158385 -0.000289685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000015958 -0.000033622 -0.000002538</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000015497 0.000069976 -0.000020451</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005852974 0.007260929 0.014268932</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001924 -0.000001503 -0.000000390</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000011359 -0.000013878 -0.000004488</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000003724 -0.000015667 -0.000005292</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000692 0.000035598 -0.000037254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001380 0.000002199 0.000001017</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001768 0.000003410 -0.000009471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000011587 -0.000008271 -0.000028473</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000830 0.000030315 -0.000014522</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000026926 -0.000019133 -0.000011189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000173 0.000004295 0.000006594</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000013434 0.000027618 0.000001247</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000002434 -0.000002422 0.000009211</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000131013 0.000322294 0.000171798</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.018761566</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.002818227</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">-895.847734188033</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.847767509949</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033321916</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.847766778386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000731563</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.847767772936</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000994550</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.847767800340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027404</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.847767829720</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029380</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.847767830220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000500</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.847767830267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.847767830315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000049</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">-895.847767830</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.916352089717e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.910619545395e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.714010514833e+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=279904988.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      161174 IEndB=      161174 NGot=   402653184 MDV=   127857245</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   127857245 LenY=   127810148</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=  23436 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="216">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="216">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="216">-18.822930 -18.788211 -18.777885 -18.742334 -14.057049 -10.054208 -10.018865 -9.983064 -9.956700 -9.944909 -9.942233 -9.938924 -9.938770 -9.937848 -9.935000 -9.902503 -9.901826 -9.892409 -9.888477 -1.030761 -0.991161 -0.948300 -0.916460 -0.909067 -0.814807 -0.747803 -0.725873 -0.713875 -0.688504 -0.659264 -0.629723 -0.613170 -0.586571 -0.566677 -0.556109 -0.527019 -0.513297 -0.479935 -0.456732 -0.449328 -0.438719 -0.423757 -0.416492 -0.412390 -0.408029 -0.397203 -0.394152 -0.384973 -0.374501 -0.370511 -0.365840 -0.360441 -0.352147 -0.351365 -0.347153 -0.343914 -0.335518 -0.326890 -0.313737 -0.313239 -0.287982 -0.262829 -0.260065 -0.253606 -0.246776 -0.217151 -0.213724 -0.183092 -0.108594 -0.072908 -0.053147 -0.022783 0.001375 0.028887 0.057086 0.072161 0.074739 0.082450 0.088518 0.098893 0.111791 0.114910 0.117990 0.126768 0.131713 0.149580 0.152975 0.157767 0.163051 0.164971 0.168853 0.170282 0.175563 0.179031 0.187989 0.192473 0.204614 0.208875 0.215935 0.225992 0.239531 0.242778 0.249810 0.255667 0.268492 0.275546 0.287432 0.291191 0.298365 0.309370 0.312812 0.319271 0.328111 0.339375 0.346940 0.350016 0.360016 0.361091 0.369170 0.372307 0.379468 0.388608 0.389968 0.403388 0.412831 0.418889 0.424619 0.430019 0.433077 0.440792 0.452034 0.452897 0.464829 0.485683 0.497054 0.509459 0.513311 0.515768 0.532936 0.546985 0.563954 0.576052 0.587931 0.589999 0.614200 0.622848 0.633457 0.649552 0.658237 0.671525 0.679382 0.693894 0.711880 0.730249 0.733642 0.750982 0.765269 0.792453 0.814172 0.816692 0.833497 0.845594 0.851131 0.861090 0.872397 0.894706 0.904871 0.925811 0.947387 0.962696 0.984026 1.000689 1.012664 1.023960 1.065351 1.078661 1.086631 1.091154 1.108034 1.119198 1.126931 1.137160 1.176191 1.188178 1.192792 1.220534 1.225339 1.289955 1.309077 1.320716 1.353262 1.448660 1.512098 1.610208 1.621711 1.731124 1.734457 22.254601 22.378708 22.465224 22.483493 22.545666 22.553946 22.578199 22.632066 22.645316 22.646021 22.661438 22.702938 22.750342 22.771464 31.546909 41.458733 41.480437 41.534415 41.565149</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="216">29.115656 29.116447 29.117062 29.117454 22.044203 15.956135 15.956893 15.955367 15.953389 15.955900 15.955625 15.953822 15.954255 15.955584 15.956821 15.953261 15.955876 15.955093 15.953974 2.505263 2.495480 2.839907 1.852021 2.829246 1.531349 1.628273 1.652273 1.543609 1.747897 1.413653 1.735592 1.682288 1.595732 1.601813 1.763636 1.437740 1.657312 1.646080 1.421447 1.403171 1.452528 1.944725 1.843211 1.429812 1.569613 1.816152 1.287676 1.634652 1.136217 1.290366 1.332675 1.804771 1.474967 1.184263 1.622069 1.452374 1.340202 1.799325 1.523059 1.855103 2.332523 1.405672 1.278922 2.366040 2.376332 1.595812 2.462304 1.339639 1.816623 1.466864 2.035947 1.971934 1.698255 1.574704 1.599559 1.792648 1.586013 1.883792 1.162953 1.166496 1.228535 1.506486 1.133167 1.637577 1.531701 1.480074 1.646795 1.511878 1.664187 1.254410 1.302135 1.883753 1.622589 1.667289 1.605396 1.198800 1.187840 1.125532 1.200102 1.525034 1.215730 1.572994 1.739994 1.649013 1.911995 1.594321 1.502646 1.777002 1.563001 1.425299 1.701686 2.108125 1.676681 1.658852 1.719774 2.060006 2.189909 1.712852 1.661110 1.885317 2.167802 1.813980 1.651980 2.286077 2.301617 1.900306 1.876803 2.100891 1.868290 2.459022 1.680020 2.306609 1.904540 1.591120 2.311847 2.216256 1.887854 2.086458 2.417564 2.620000 2.245118 2.573460 2.253780 2.728206 2.777415 2.432399 2.521267 2.660653 2.835846 2.744671 2.728865 2.276966 2.319171 2.349635 2.378420 2.646417 2.569793 2.562995 2.737423 2.603160 2.654256 2.891084 2.847020 2.803160 2.829114 2.890113 2.999696 2.874452 2.796066 2.882315 2.947383 2.900508 2.995924 2.860560 2.975946 2.861138 2.851334 2.736500 2.940603 2.690876 2.642842 2.757765 2.821054 2.640728 2.936797 2.933497 3.035441 2.747585 2.700519 2.652655 2.855348 3.122882 4.195793 4.846990 4.818995 5.183856 5.200101 57.409685 57.409738 57.406878 57.407644 57.402957 57.403068 57.402230 57.394491 57.395199 57.392335 57.400688 57.398378 57.383271 57.387093 80.072694 105.852848 105.853515 105.841010 105.841596</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.916352089717D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4876.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-27T13:25:22.000+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="32">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O O O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.440645 -0.281159 -0.401032 -0.199851 -0.361106 0.229445 0.352463 0.262065 0.105345 -0.482499 -0.802568 0.286130 -0.805565 -0.343413 0.072141 -0.356145 -0.217248 -0.227901 0.041836 0.280137 0.228801 0.298086 0.263824 0.242154 0.233180 0.259598 0.269251 0.253883 0.240359 0.239564 0.374091 0.386777</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="63">-10.05421 -10.01887 -9.98306 -9.95670 -9.94491 -9.94223 -9.93892 -9.93877 -9.93785 -9.93500 -9.90250 -9.90183 -9.89241 -9.88848 -1.03076 -0.99116 -0.94830 -0.91646 -0.90907 -0.81481 -0.74780 -0.72587 -0.71387 -0.68850 -0.65926 -0.62972 -0.61317 -0.58657 -0.56668 -0.55611 -0.52702 -0.51330 -0.47993 -0.45673 -0.44933 -0.43872 -0.42376 -0.41649 -0.41239 -0.40803 -0.39720 -0.39415 -0.38497 -0.37450 -0.37051 -0.36584 -0.36044 -0.35215 -0.35137 -0.34715 -0.34391 -0.33552 -0.32689 -0.31374 -0.31324 -0.28798 -0.26283 -0.26007 -0.25361 -0.24678 -0.21715 -0.21372 -0.18309</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="148">-0.10859 -0.07291 -0.05315 -0.02278 0.00138 0.02889 0.05709 0.07216 0.07474 0.08245 0.08852 0.09889 0.11179 0.11491 0.11799 0.12677 0.13171 0.14958 0.15298 0.15777 0.16305 0.16497 0.16885 0.17028 0.17556 0.17903 0.18799 0.19247 0.20461 0.20888 0.21594 0.22599 0.23953 0.24278 0.24981 0.25567 0.26849 0.27555 0.28743 0.29119 0.29837 0.30937 0.31281 0.31927 0.32811 0.33937 0.34694 0.35002 0.36002 0.36109 0.36917 0.37231 0.37947 0.38861 0.38997 0.40339 0.41283 0.41889 0.42462 0.43002 0.43308 0.44079 0.45203 0.45290 0.46483 0.48568 0.49705 0.50946 0.51331 0.51577 0.53294 0.54698 0.56395 0.57605 0.58793 0.59000 0.61420 0.62285 0.63346 0.64955 0.65824 0.67153 0.67938 0.69389 0.71188 0.73025 0.73364 0.75098 0.76527 0.79245 0.81417 0.81669 0.83350 0.84559 0.85113 0.86109 0.87240 0.89471 0.90487 0.92581 0.94739 0.96270 0.98403 1.00069 1.01266 1.02396 1.06535 1.07866 1.08663 1.09115 1.10803 1.11920 1.12693 1.13716 1.17619 1.18818 1.19279 1.22053 1.22534 1.28995 1.30908 1.32072 1.35326 1.44866 1.51210 1.61021 1.62171 1.73112 1.73446 22.25460 22.37871 22.46522 22.48349 22.54567 22.55395 22.57820 22.63207 22.64532 22.64602 22.66144 22.70294 22.75034 22.77146 31.54691 41.45873 41.48044 41.53441 41.56515</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="216">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="216">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="216">-18.82293 -18.78821 -18.77789 -18.74233 -14.05705 -10.05421 -10.01887 -9.98306 -9.95670 -9.94491 -9.94223 -9.93892 -9.93877 -9.93785 -9.93500 -9.90250 -9.90183 -9.89241 -9.88848 -1.03076 -0.99116 -0.94830 -0.91646 -0.90907 -0.81481 -0.74780 -0.72587 -0.71387 -0.68850 -0.65926 -0.62972 -0.61317 -0.58657 -0.56668 -0.55611 -0.52702 -0.51330 -0.47993 -0.45673 -0.44933 -0.43872 -0.42376 -0.41649 -0.41239 -0.40803 -0.39720 -0.39415 -0.38497 -0.37450 -0.37051 -0.36584 -0.36044 -0.35215 -0.35137 -0.34715 -0.34391 -0.33552 -0.32689 -0.31374 -0.31324 -0.28798 -0.26283 -0.26007 -0.25361 -0.24678 -0.21715 -0.21372 -0.18309 -0.10859 -0.07291 -0.05315 -0.02278 0.00138 0.02889 0.05709 0.07216 0.07474 0.08245 0.08852 0.09889 0.11179 0.11491 0.11799 0.12677 0.13171 0.14958 0.15298 0.15777 0.16305 0.16497 0.16885 0.17028 0.17556 0.17903 0.18799 0.19247 0.20461 0.20888 0.21594 0.22599 0.23953 0.24278 0.24981 0.25567 0.26849 0.27555 0.28743 0.29119 0.29837 0.30937 0.31281 0.31927 0.32811 0.33937 0.34694 0.35002 0.36002 0.36109 0.36917 0.37231 0.37947 0.38861 0.38997 0.40339 0.41283 0.41889 0.42462 0.43002 0.43308 0.44079 0.45203 0.45290 0.46483 0.48568 0.49705 0.50946 0.51331 0.51577 0.53294 0.54698 0.56395 0.57605 0.58793 0.59000 0.61420 0.62285 0.63346 0.64955 0.65824 0.67153 0.67938 0.69389 0.71188 0.73025 0.73364 0.75098 0.76527 0.79245 0.81417 0.81669 0.83350 0.84559 0.85113 0.86109 0.87240 0.89471 0.90487 0.92581 0.94739 0.96270 0.98403 1.00069 1.01266 1.02396 1.06535 1.07866 1.08663 1.09115 1.10803 1.11920 1.12693 1.13716 1.17619 1.18818 1.19279 1.22053 1.22534 1.28995 1.30908 1.32072 1.35326 1.44866 1.51210 1.61021 1.62171 1.73112 1.73446 22.25460 22.37871 22.46522 22.48349 22.54567 22.55395 22.57820 22.63207 22.64532 22.64602 22.66144 22.70294 22.75034 22.77146 31.54691 41.45873 41.48044 41.53441 41.56515</array>
                        <matrix cols="216"
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="216">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="216">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   C  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  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="216">1.13238 0.85937 0.95327 0.89513 0.99300 1.27055 1.17649 0.22273 0.52236 0.41459 1.13252 0.85919 0.97152 0.86272 1.27842 1.04801 1.05217 0.44738 0.39832 0.23491 1.13237 0.85934 0.95440 0.89642 1.13470 1.09014 1.21926 0.35834 0.30326 0.46016 1.13254 0.85915 0.97617 0.86065 1.14523 1.18359 1.04329 0.37751 0.33986 0.32407 1.15917 0.83097 0.81965 0.78412 0.96371 1.14340 0.98715 0.10032 0.40976 0.13246 1.17440 0.81398 0.76008 0.34094 0.84463 0.81555 0.88794 0.01169 0.18517 -0.07610 1.17438 0.81415 0.76027 0.29004 0.91056 0.84909 0.80170 -0.05853 0.21142 -0.12545 1.17436 0.81390 0.76077 0.38264 0.82109 0.92916 0.82148 -0.10256 -0.06499 0.12521 1.17423 0.81405 0.74391 0.43569 0.88443 0.86745 0.90029 -0.04789 0.25859 -0.13862 1.17430 0.81407 0.74097 0.58244 0.91348 0.81324 0.91164 0.10428 0.25797 0.17414 1.17413 0.81429 0.71961 0.73169 0.96423 0.92297 0.86547 0.25204 0.20299 0.15486 1.17433 0.81385 0.75278 0.46810 0.91486 0.87439 0.82314 -0.11115 -0.03764 0.17347 1.17416 0.81432 0.72169 0.72142 0.92040 0.92953 0.89233 0.21775 0.21785 0.19416 1.17439 0.81401 0.75620 0.54008 0.92108 0.90876 0.78500 0.08931 0.12139 0.24271 1.17464 0.81378 0.80020 0.27322 0.87778 0.73234 0.82982 0.13916 0.18234 0.10746 1.17441 0.81397 0.75598 0.57959 0.90607 0.93128 0.76595 0.11304 0.10097 0.20420 1.17444 0.81412 0.75938 0.53580 0.90274 0.92982 0.76483 0.01031 0.13355 0.19242 1.17441 0.81414 0.75611 0.54411 0.93145 0.89929 0.77722 0.13920 -0.00612 0.19803 1.17461 0.81378 0.80344 0.25941 0.77342 0.90526 0.76651 0.13443 0.15021 0.13644 0.51150 0.20984 0.50737 0.26016 0.50093 0.19749 0.50752 0.25197 0.50879 0.24607 0.50941 0.25597 0.50685 0.24946 0.51209 0.21756 0.50920 0.21090 0.51413 0.24422 0.51403 0.24294 0.47541 0.15053 0.47037 0.13958</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="32">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O O O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.439878 -0.285159 -0.408381 -0.242055 -0.330719 0.241724 0.372381 0.338941 0.107869 -0.486538 -0.802292 0.153852 -0.803606 -0.352933 0.069283 -0.345456 -0.217394 -0.227829 0.082489 0.278658 0.232471 0.301580 0.240505 0.245135 0.234620 0.243691 0.270351 0.279900 0.241653 0.243028 0.374059 0.390048</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.45624418e+00 6.67189320e-01 9.33372253e-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">-3.7014 1.6958 2.3724</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.7122</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-105.5935 -103.4864 -113.6859</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-12.1087 2.8308 -2.5016</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.9951 4.1022 -6.0973 -12.1087 2.8308 -2.5016</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">7.3534 3.3240 31.1206 7.1271 27.0103 20.1538 -3.5338 6.9148 14.8252 11.7150</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3549.3326 -943.0705 -1133.1464 -104.6389 43.0752 -50.8784 -110.6236 -63.7569 -107.0645 -899.3782 -1046.4967 -408.7721 -58.7467 -89.5833 3.1286</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">-895.8477678</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.42E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.67E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.4833134,3.0498959,-4.5332093,-9.0025354,2.1046331,-1.8599009</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H13N1O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.4562442 0.6671893 0.9333723</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="4.68155197"
                        y3="-0.18861367"
                        z3="0.56892596">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000000369 0.000008843 0.000000550</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000003852 0.000021102 0.000003509</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000017156 -0.000033881 -0.000019141</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000018992 0.000019305 -0.000000773</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000002543 0.000104833 0.000140926</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000000037 -0.000018332 -0.000035182</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000035838 -0.000051626 -0.000060824</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000004666 0.000077515 0.000006106</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000024628 -0.000010344 0.000012006</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000004939 0.000038481 -0.000011495</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000010540 0.000028439 0.000006185</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000021062 -0.000039640 -0.000001738</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000022816 -0.000016240 -0.000003943</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000024078 -0.000014260 -0.000013096</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000002672 -0.000062115 0.000012861</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000023096 0.000009112 -0.000023753</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000006892 0.000002497 -0.000009126</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000007237 -0.000011272 -0.000003345</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000062586 0.000006221 -0.000004520</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000003477 0.000003315 0.000008058</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000011653 -0.000012688 0.000008971</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000000612 -0.000010773 0.000005642</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000011181 -0.000013936 -0.000012179</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000006696 -0.000000752 -0.000000751</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000000297 -0.000001589 -0.000010190</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000007495 -0.000009609 0.000002462</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000004695 0.000008436 0.000009024</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000000429 -0.000002453 -0.000006424</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000015573 0.000004662 0.000004944</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000003788 -0.000003777 -0.000011581</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000000871 -0.000005707 0.000009329</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000008725 -0.000013765 -0.000002510</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="3.98894893"
                        y3="0.07097185"
                        z3="-1.63193447"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.5750856"
                        y3="-2.27976729"
                        z3="-0.00996097"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.3444346"
                        y3="-2.65846107"
                        z3="-1.45601097"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.1238723"
                        y3="0.3449927"
                        z3="0.41679431"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.14912898"
                        y3="0.29350192"
                        z3="-0.53216694"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.64976029"
                        y3="0.17014003"
                        z3="1.72707398"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.26847302"
                        y3="0.55570227"
                        z3="0.1129401"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.35039642"
                        y3="0.0942362"
                        z3="0.18539517"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.0239335"
                        y3="0.01502526"
                        z3="1.59313707"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.90491676"
                        y3="0.44778212"
                        z3="-2.00374866"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.10784178"
                        y3="-0.45444025"
                        z3="-0.44413378"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.2309408"
                        y3="0.12009549"
                        z3="2.9411645"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.79732029"
                        y3="1.84594246"
                        z3="0.35192595"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.67751836"
                        y3="0.00174699"
                        z3="-0.40959964"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.451413"
                        y3="-0.12772611"
                        z3="-0.77329631"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.14100874"
                        y3="2.14851821"
                        z3="0.04543543"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.97039076"
                        y3="1.15760487"
                        z3="-0.52865325"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.70896076"
                        y3="-1.8723264"
                        z3="-0.71093916"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.73705777"
                        y3="-0.14347425"
                        z3="2.39850381"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.3165802"
                        y3="1.3566262"
                        z3="-2.23158242"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.87622266"
                        y3="0.50914383"
                        z3="-2.51796029"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.35164226"
                        y3="-0.4148539"
                        z3="-2.42363131"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.39213999"
                        y3="-0.04315314"
                        z3="3.83554748"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.80335948"
                        y3="1.05449135"
                        z3="3.0956669"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.96232523"
                        y3="-0.70878223"
                        z3="2.8823043"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.13185177"
                        y3="2.61190543"
                        z3="0.76293325"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.07150955"
                        y3="-0.91182009"
                        z3="-1.21937563"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.53114924"
                        y3="3.1533651"
                        z3="0.2387036"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.01042689"
                        y3="1.38552305"
                        z3="-0.78306768"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.55499468"
                        y3="-0.24205857"
                        z3="0.09549377"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.37297453"
                        y3="-3.22784135"
                        z3="-0.2372821"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a31" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a32" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">246.15409999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H13NO4/c1-8-7-11(14(18)19)9(2)15(8)12-6-4-3-5-10(12)13(16)17/h3-7,16,18H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,18,17,16,14,10,7,6,12,9,8,19,15,5,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,19.1/rA:32OO1OO1NC3C3C3C3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7s9;s6;s8;s7;s8;s1s2s9;s12;s14;s16s17;s3s4s12;s10;s11;s11;s11;s13;s13;s13;s14;s16;s17;s18;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2075</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000292937</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">90</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H13NO4)]</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="4.68155"
                        y3="-0.18861"
                        z3="0.56893"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.98895"
                        y3="0.07097"
                        z3="-1.63193"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.57509"
                        y3="-2.27977"
                        z3="-0.00996"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.34444"
                        y3="-2.65846"
                        z3="-1.45601"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.12387"
                        y3="0.34499"
                        z3="0.41679"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.14913"
                        y3="0.2935"
                        z3="-0.53217"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.64976"
                        y3="0.17014"
                        z3="1.72707"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.26847"
                        y3="0.5557"
                        z3="0.11294"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.3504"
                        y3="0.09424"
                        z3="0.1854"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.02393"
                        y3="0.01503"
                        z3="1.59314"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.90492"
                        y3="0.44778"
                        z3="-2.00375"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.10784"
                        y3="-0.45444"
                        z3="-0.44413"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.23094"
                        y3="0.1201"
                        z3="2.94116"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.79732"
                        y3="1.84594"
                        z3="0.35193"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.67752"
                        y3="0.00175"
                        z3="-0.4096"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.45141"
                        y3="-0.12773"
                        z3="-0.7733"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.14101"
                        y3="2.14852"
                        z3="0.04544"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.97039"
                        y3="1.1576"
                        z3="-0.52865"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.70896"
                        y3="-1.87233"
                        z3="-0.71094"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.73706"
                        y3="-0.14347"
                        z3="2.3985"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.31658"
                        y3="1.35663"
                        z3="-2.23158"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.87622"
                        y3="0.50914"
                        z3="-2.51796"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.35164"
                        y3="-0.41485"
                        z3="-2.42363"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.39214"
                        y3="-0.04315"
                        z3="3.83555"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.80336"
                        y3="1.05449"
                        z3="3.09567"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.96233"
                        y3="-0.70878"
                        z3="2.8823"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.13185"
                        y3="2.61191"
                        z3="0.76293"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.07151"
                        y3="-0.91182"
                        z3="-1.21938"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.53115"
                        y3="3.15336"
                        z3="0.2387"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.01043"
                        y3="1.38552"
                        z3="-0.78307"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.55499"
                        y3="-0.24206"
                        z3="0.09549"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.37298"
                        y3="-3.22784"
                        z3="-0.23728"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a31" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a32" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
               </bondArray>
               <formula concise="C14H13NO4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">246.15409999999986</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/C14H13NO4/c1-8-7-11(14(18)19)9(2)15(8)12-6-4-3-5-10(12)13(16)17/h3-7,16,18H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,18,17,16,14,10,7,6,12,9,8,19,15,5,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,19.1/rA:32OO1OO1NC3C3C3C3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7s9;s6;s8;s7;s8;s1s2s9;s12;s14;s16s17;s3s4s12;s10;s11;s11;s11;s13;s13;s13;s14;s16;s17;s18;s1;s3;/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-3794.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=000292937-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000292937</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">16 16 16 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">15.9949146 15.9949146 15.9949146 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">0 0 0 0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000154 0.000047 0.146053 0.030570</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">-2.042955e-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">1409.1261094069</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">216</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">508</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">216</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">68</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">68</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="4.681552"
                                 y3="-0.188614"
                                 z3="0.568926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.988949"
                                 y3="0.070972"
                                 z3="-1.631934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.575086"
                                 y3="-2.279767"
                                 z3="-0.009961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.344435"
                                 y3="-2.658461"
                                 z3="-1.456011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.123872"
                                 y3="0.344993"
                                 z3="0.416794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.149129"
                                 y3="0.293502"
                                 z3="-0.532167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.64976"
                                 y3="0.17014"
                                 z3="1.727074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.268473"
                                 y3="0.555702"
                                 z3="0.11294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.350396"
                                 y3="0.094236"
                                 z3="0.185395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.023933"
                                 y3="0.015025"
                                 z3="1.593137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.904917"
                                 y3="0.447782"
                                 z3="-2.003749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.107842"
                                 y3="-0.45444"
                                 z3="-0.444134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.230941"
                                 y3="0.120095"
                                 z3="2.941164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.79732"
                                 y3="1.845942"
                                 z3="0.351926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.677518"
                                 y3="0.001747"
                                 z3="-0.4096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.451413"
                                 y3="-0.127726"
                                 z3="-0.773296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.141009"
                                 y3="2.148518"
                                 z3="0.045435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.970391"
                                 y3="1.157605"
                                 z3="-0.528653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.708961"
                                 y3="-1.872326"
                                 z3="-0.710939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.737058"
                                 y3="-0.143474"
                                 z3="2.398504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.31658"
                                 y3="1.356626"
                                 z3="-2.231582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.876223"
                                 y3="0.509144"
                                 z3="-2.51796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.351642"
                                 y3="-0.414854"
                                 z3="-2.423631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.39214"
                                 y3="-0.043153"
                                 z3="3.835547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.803359"
                                 y3="1.054491"
                                 z3="3.095667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.962325"
                                 y3="-0.708782"
                                 z3="2.882304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.131852"
                                 y3="2.611905"
                                 z3="0.762933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.07151"
                                 y3="-0.91182"
                                 z3="-1.219376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.531149"
                                 y3="3.153365"
                                 z3="0.238704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.010427"
                                 y3="1.385523"
                                 z3="-0.783068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.554995"
                                 y3="-0.242059"
                                 z3="0.095494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.372975"
                                 y3="-3.227841"
                                 z3="-0.237282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a31" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                        </bondArray>
                        <formula concise="C14H13NO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">246.15409999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H13NO4/c1-8-7-11(14(18)19)9(2)15(8)12-6-4-3-5-10(12)13(16)17/h3-7,16,18H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,18,17,16,14,10,7,6,12,9,8,19,15,5,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,19.1/rA:32OO1OO1NC3C3C3C3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7s9;s6;s8;s7;s8;s1s2s9;s12;s14;s16s17;s3s4s12;s10;s11;s11;s11;s13;s13;s13;s14;s16;s17;s18;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 2.321824 0.000000 5.686851 5.383975 0.000000 7.717837 6.898732 2.316261 0.000000 4.591332 4.383058 2.749550 4.315168 0.000000 3.731334 3.053455 3.141231 4.666108 1.397974 0.000000 4.210149 4.737399 3.243391 5.205595 1.422661 2.317058 0.000000 6.013712 5.560579 2.921605 3.734989 1.440608 2.515892 2.536475 0.000000 2.379367 2.447056 3.772598 5.684452 2.252517 1.413381 2.296671 3.648892 0.000000 2.855419 3.776970 3.819803 5.960492 2.258959 2.315113 1.389371 3.650103 1.447270 0.000000 4.613743 3.129135 3.688512 4.528471 2.545511 1.499665 3.749831 3.035728 2.647028 3.791710 0.000000 6.869703 6.233601 2.422739 2.436715 2.522070 3.342907 3.564914 1.426625 4.535773 4.630598 3.510430 0.000000 5.464010 6.222790 3.819282 5.614479 2.559085 3.741483 1.500718 3.043859 3.776007 2.629196 5.084262 3.913194 0.000000 6.794284 6.369233 4.318135 4.884426 2.438859 3.445759 3.269181 1.414748 4.505525 4.415296 3.847875 2.453955 3.483711 0.000000 1.414862 1.263282 4.842485 6.666003 3.664580 2.548116 3.709589 5.004272 1.457335 2.597205 3.229176 5.803421 5.149532 5.827077 0.000000 8.243202 7.492378 3.672495 2.845368 3.797689 4.626074 4.812504 2.453103 5.884670 5.966557 4.563204 1.421363 4.922405 2.810252 7.139376 0.000000 8.180996 7.613545 5.118275 5.098619 3.748341 4.709564 4.594760 2.459270 5.864741 5.798603 4.843674 2.842974 4.579109 1.411024 7.162960 2.438844 0.000000 8.824574 8.108581 4.859286 4.250422 4.279860 5.191933 5.235378 2.841529 6.449261 6.460604 5.142799 2.464736 5.205722 2.443658 7.735677 1.407574 1.413987 0.000000 6.731389 6.090223 1.393934 1.255774 3.089913 3.590466 3.959689 2.601562 4.598822 4.775496 3.726475 1.496894 4.414990 3.868205 5.711139 2.466507 4.334749 3.785205 0.000000 2.670290 4.225831 4.618955 6.855948 3.315798 3.361740 2.214946 4.664432 2.259174 1.087329 4.804805 5.625864 3.028691 5.357877 2.964962 6.953973 6.733634 7.433097 5.694265 0.000000 5.411432 3.936849 4.353622 4.878876 2.841555 2.170572 4.146048 2.941200 3.401737 4.398116 1.106366 3.514648 5.346596 3.373799 4.056010 4.304378 4.215071 4.617109 4.103816 5.435689 0.000000 4.229137 2.332520 4.480736 5.382881 3.422055 2.125686 4.431642 4.100356 2.775809 4.143319 1.100733 4.593694 5.864600 4.849556 2.819095 5.642088 5.867807 6.209729 4.668005 5.033743 1.797978 0.000000 5.268273 3.754040 3.187872 3.638529 2.949112 2.171495 4.202314 3.162427 3.325839 4.372159 1.107499 3.157378 5.422785 4.175279 3.910413 4.155632 4.986559 4.974288 3.050184 5.386728 1.782205 1.785222 0.000000 5.393610 6.545488 4.552571 6.506094 3.451159 4.445593 2.134835 4.119959 4.144545 2.773903 5.882290 4.973403 1.102180 4.527475 5.368147 6.001790 5.625968 6.286473 5.332076 2.752053 6.226969 6.547869 6.270336 0.000000 6.165548 6.803215 4.562270 6.072784 2.922243 4.189570 2.183272 3.059703 4.397493 3.366254 5.412056 4.063095 1.106630 3.023651 5.785622 4.835153 3.995675 4.814189 4.886371 3.802066 5.452076 6.244227 5.827148 1.783666 0.000000 6.121735 6.745478 3.314083 4.953025 2.892923 4.137804 2.169304 3.059742 4.346525 3.332204 5.357028 3.527335 1.106989 3.691428 5.733204 4.460560 4.578062 4.915942 3.850025 3.773469 5.661567 6.221218 5.474107 1.785024 1.783235 0.000000 6.455712 6.197930 4.983554 5.845582 2.614488 3.500736 3.172684 2.160816 4.335696 4.170372 4.060343 3.436865 3.430080 1.094748 5.596231 3.904605 2.183173 3.441001 4.755384 5.023512 3.555390 4.922842 4.638557 4.337377 2.824021 3.943024 0.000000 8.963099 8.130626 3.944483 2.467699 4.675239 5.401863 5.669444 3.433031 6.650294 6.776702 5.218102 2.160136 5.755425 3.904636 7.844602 1.094674 3.439658 2.183997 2.600523 7.748291 5.042394 6.251479 4.611017 6.799338 5.759061 5.150926 4.998777 0.000000 8.872786 8.339803 6.190240 6.169090 4.612792 5.538778 5.347418 3.447227 6.629757 6.522469 5.659281 3.938061 5.234061 2.174474 7.894167 3.434539 1.095116 2.182849 5.429527 7.404343 4.912800 6.620481 5.907307 6.208639 4.473069 5.338882 2.514880 4.352438 0.000000 9.911622 9.134407 5.805540 4.890212 5.374328 6.260638 6.309967 3.936198 7.535719 7.550287 6.112341 3.453309 6.189887 3.438641 8.805379 2.172681 2.182499 1.094691 4.638799 8.513739 5.520510 7.155686 5.889362 7.249859 5.731805 5.848777 4.351721 2.519864 2.521418 0.000000 0.994936 2.352551 6.460748 8.405187 5.472199 4.482459 5.185874 6.869967 3.223450 3.844142 5.148391 7.684750 6.458022 7.647355 1.959459 9.048937 9.018750 9.647880 7.488201 3.640651 5.950804 4.574692 5.783661 6.378294 7.149178 7.103492 7.300994 9.738946 9.700898 10.726091 0.000000 5.952740 5.643900 0.995675 2.386661 3.666035 3.847547 4.055978 3.903815 4.316434 4.428519 4.273595 3.277851 4.618589 5.302754 5.183283 4.401682 6.053691 5.679651 1.961283 5.112044 5.046787 4.921935 3.635669 5.226430 5.443542 4.052753 5.973187 4.472988 7.135854 6.564067 6.645785 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H13NO4</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="-4.704101"
                                 y3="-0.236346"
                                 z3="0.248363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.886027"
                                 y3="1.179233"
                                 z3="-1.400201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.523759"
                                 y3="1.489989"
                                 z3="1.672974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.359791"
                                 y3="2.763917"
                                 z3="1.063746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.133266"
                                 y3="-0.59566"
                                 z3="0.006117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.106032"
                                 y3="0.157122"
                                 z3="-0.658243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.734144"
                                 y3="-1.421917"
                                 z3="0.996172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.27834"
                                 y3="-0.549814"
                                 z3="-0.277817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.349252"
                                 y3="-0.203415"
                                 z3="-0.090739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.102308"
                                 y3="-1.186081"
                                 z3="0.942691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.778002"
                                 y3="1.121909"
                                 z3="-1.758506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.122034"
                                 y3="0.52667"
                                 z3="0.127918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.077347"
                                 y3="-2.29588"
                                 z3="1.90712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.824636"
                                 y3="-1.616805"
                                 z3="-1.029218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.643703"
                                 y3="0.325641"
                                 z3="-0.501011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.489167"
                                 y3="0.513043"
                                 z3="-0.260714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.190058"
                                 y3="-1.630545"
                                 z3="-1.384779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.025183"
                                 y3="-0.554504"
                                 z3="-1.005223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.703879"
                                 y3="1.698008"
                                 z3="0.960867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.862071"
                                 y3="-1.650023"
                                 z3="1.567032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.156092"
                                 y3="0.654874"
                                 z3="-2.545368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.717942"
                                 y3="1.478666"
                                 z3="-2.206671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.223795"
                                 y3="2.004202"
                                 z3="-1.383049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.597519"
                                 y3="-2.82376"
                                 z3="2.600445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.663077"
                                 y3="-3.059453"
                                 z3="1.360764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.79042"
                                 y3="-1.704681"
                                 z3="2.513284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.156564"
                                 y3="-2.424056"
                                 z3="-1.346233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.113426"
                                 y3="1.359359"
                                 z3="0.043197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.593436"
                                 y3="-2.466238"
                                 z3="-1.966314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.082827"
                                 y3="-0.548293"
                                 z3="-1.287532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.551384"
                                 y3="0.16661"
                                 z3="-0.08275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.31132"
                                 y3="2.307458"
                                 z3="2.200214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a31" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                        </bondArray>
                        <formula concise="C14H13NO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">246.15409999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H13NO4/c1-8-7-11(14(18)19)9(2)15(8)12-6-4-3-5-10(12)13(16)17/h3-7,16,18H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,18,17,16,14,10,7,6,12,9,8,19,15,5,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,19.1/rA:32OO1OO1NC3C3C3C3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7s9;s6;s8;s7;s8;s1s2s9;s12;s14;s16s17;s3s4s12;s10;s11;s11;s11;s13;s13;s13;s14;s16;s17;s18;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6487399 0.2503551 0.2320470</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= 9870 NPrTT= 51159 LenC2= 8944 LenP2D= 29594.</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= 216 RedAO= T EigKep= 6.30D-04 NBF= 216</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216</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= 211 211 211 212 212 MxSgAt= 32 MxSgA2= 32.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-895.429393108235</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.530066298724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.100673190489</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.532360978902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002294680177</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.242248616596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.290112362306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.826582652671</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.584334036076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.839625567963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013042915292</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.846221218448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006595650485</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.847704151783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001482933335</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.847814744438</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000110592655</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.847831166112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016421674</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.847835510985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004344873</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.847733205593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000102305392</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.847733231633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.847733497722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000266089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.847733628058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000130336</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.847733667376</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000039318</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.847733669546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002170</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.847733669758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000212</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.847733669804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-895.847733669845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000041</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">-895.847733670</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.916354737583e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.910620202219e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.714010885384e+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=279905344.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      161530 IEndB=      161530 NGot=   402653184 MDV=   127856889</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   127856889 LenY=   127809792</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=  23436 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    32.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     33 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652644 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=279753371.</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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 0 Test12= 1.02D-14 1.01D-09 XBig12= 4.63D+02 9.97D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 96 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 1 Test12= 1.02D-14 1.01D-09 XBig12= 1.30D+02 2.15D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 2 Test12= 1.02D-14 1.01D-09 XBig12= 5.90D-01 8.74D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 3 Test12= 1.02D-14 1.01D-09 XBig12= 3.66D-04 1.68D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 4 Test12= 1.02D-14 1.01D-09 XBig12= 8.61D-08 2.09D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">16 vectors produced by pass 5 Test12= 1.02D-14 1.01D-09 XBig12= 7.85D-12 3.14D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.02D-14 1.01D-09 XBig12= 1.63D-15 2.82D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 478 with 99 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 173.15 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">234.283 -6.109 155.511 -15.698 -0.292 129.668</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">420.697 2.796 318.157 -37.293 0.523 237.517</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">PT2400.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-27T13:35:33.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="68">-18.82292 -18.78821 -18.77789 -18.74233 -14.05704 -10.05421 -10.01886 -9.98306 -9.95669 -9.94489 -9.94224 -9.93892 -9.93877 -9.93785 -9.93499 -9.90250 -9.90183 -9.89241 -9.88847 -1.03076 -0.99116 -0.94830 -0.91646 -0.90906 -0.81481 -0.74780 -0.72587 -0.71387 -0.68850 -0.65926 -0.62972 -0.61317 -0.58657 -0.56668 -0.55611 -0.52702 -0.51330 -0.47993 -0.45673 -0.44932 -0.43872 -0.42376 -0.41649 -0.41239 -0.40803 -0.39720 -0.39415 -0.38497 -0.37450 -0.37051 -0.36584 -0.36044 -0.35214 -0.35136 -0.34715 -0.34391 -0.33552 -0.32689 -0.31373 -0.31324 -0.28798 -0.26283 -0.26007 -0.25360 -0.24678 -0.21715 -0.21372 -0.18308</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="148">-0.10860 -0.07291 -0.05314 -0.02278 0.00139 0.02890 0.05709 0.07216 0.07475 0.08246 0.08853 0.09888 0.11180 0.11492 0.11800 0.12677 0.13171 0.14957 0.15298 0.15780 0.16306 0.16498 0.16886 0.17028 0.17558 0.17906 0.18802 0.19249 0.20462 0.20888 0.21597 0.22600 0.23955 0.24279 0.24983 0.25570 0.26852 0.27555 0.28743 0.29121 0.29838 0.30934 0.31283 0.31929 0.32812 0.33939 0.34696 0.35005 0.36003 0.36112 0.36915 0.37236 0.37948 0.38864 0.38997 0.40340 0.41287 0.41894 0.42465 0.43004 0.43312 0.44081 0.45205 0.45293 0.46488 0.48572 0.49706 0.50943 0.51332 0.51576 0.53293 0.54699 0.56397 0.57606 0.58795 0.59002 0.61420 0.62282 0.63343 0.64953 0.65824 0.67152 0.67938 0.69388 0.71187 0.73024 0.73362 0.75100 0.76526 0.79247 0.81419 0.81669 0.83353 0.84559 0.85114 0.86109 0.87238 0.89472 0.90488 0.92581 0.94737 0.96270 0.98403 1.00067 1.01268 1.02399 1.06537 1.07865 1.08664 1.09120 1.10807 1.11922 1.12693 1.13715 1.17619 1.18819 1.19280 1.22054 1.22532 1.28998 1.30909 1.32074 1.35327 1.44867 1.51210 1.61020 1.62170 1.73111 1.73445 22.25460 22.37872 22.46523 22.48350 22.54567 22.55394 22.57821 22.63207 22.64532 22.64603 22.66144 22.70295 22.75034 22.77147 31.54692 41.45874 41.48044 41.53441 41.56516</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="32">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O O O 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="32">-0.439889 -0.285204 -0.408426 -0.242042 -0.330852 0.241792 0.372711 0.338758 0.107781 -0.486549 -0.802200 0.153977 -0.803676 -0.352916 0.069387 -0.345462 -0.217445 -0.227788 0.082450 0.278635 0.232461 0.301531 0.240482 0.245136 0.234625 0.243670 0.270352 0.279912 0.241676 0.243006 0.374054 0.390052</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">O O O O N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.065835 -0.285204 -0.018374 -0.242042 -0.330852 0.241792 0.372711 0.338758 0.107781 -0.207914 -0.027727 0.153977 -0.080245 -0.082563 0.069387 -0.065550 0.024231 0.015218 0.082450</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.41899367e+00 -1.17134427e+00 2.27617662e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.34283491e+02 -6.10949604e+00 1.55510503e+02 -1.56976857e+01 -2.91884067e-01 1.29668440e+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">-11.0870 -4.9868 -0.0010 -0.0009 -0.0009 1.1725 21.8203 28.9227 41.6479</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="90">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="90">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="90">21.6169 28.8456 41.6245 72.9549 73.1303 100.7408 116.6418 125.0856 136.2673 151.7832 174.3052 214.4554 246.2945 266.0982 287.5623 303.7651 355.4835 373.6630 388.7382 425.6241 448.5671 494.4802 529.5368 554.7057 580.1726 592.7699 597.7849 604.0771 629.5640 636.8975 658.2989 684.5214 694.4315 741.4407 750.2997 767.2603 790.7277 806.6420 835.6571 901.5490 974.2910 976.8016 981.6039 1001.1347 1007.6457 1013.3936 1038.0166 1041.1493 1048.5655 1055.5723 1098.9154 1135.8211 1157.1648 1160.8522 1176.4911 1241.5590 1263.7606 1275.2575 1320.5883 1325.9766 1367.8165 1381.4792 1399.6426 1405.0152 1412.3104 1442.0851 1458.4750 1463.2570 1472.2455 1484.3814 1486.1115 1549.9367 1576.0027 1589.9799 1607.3781 1627.5842 1645.7828 2969.6227 2971.5254 3041.2686 3042.0001 3096.4841 3108.8461 3139.7714 3151.9918 3162.4411 3175.1312 3236.6707 3516.9542 3525.7612</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="90">6.8271 7.1895 5.9876 7.2467 5.0458 1.1466 1.3044 4.0636 2.5621 2.7943 4.3734 4.5880 4.7943 4.0375 3.8800 3.6789 7.1600 5.4379 6.0831 3.5072 5.2373 4.0968 5.0036 1.3830 3.6902 3.2442 3.2926 1.5670 2.6087 5.0658 5.7724 4.4598 4.0192 5.7153 3.3432 4.3849 1.7715 3.0132 1.3831 1.4205 3.4233 1.5791 1.4655 5.5142 1.3494 4.4468 1.9039 1.4566 1.4914 2.0040 2.1154 1.6031 1.7669 1.6410 1.0805 3.6937 1.6783 2.1265 3.6442 4.0153 5.0992 5.4133 1.4575 1.3197 2.9412 2.4518 1.2069 1.0503 1.1316 1.4761 1.7035 6.1838 7.1718 6.5888 6.5308 8.6734 7.6166 1.0394 1.0386 1.0969 1.0975 1.0964 1.0969 1.0863 1.0901 1.0952 1.1009 1.0987 1.0641 1.0639</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="90">0.0019 0.0035 0.0061 0.0227 0.0159 0.0069 0.0105 0.0375 0.0280 0.0379 0.0783 0.1243 0.1714 0.1684 0.1890 0.2000 0.5331 0.4473 0.5416 0.3743 0.6209 0.5902 0.8267 0.2507 0.7318 0.6716 0.6932 0.3369 0.6092 1.2107 1.4739 1.2312 1.1419 1.8511 1.1089 1.5209 0.6526 1.1552 0.5691 0.6802 1.9146 0.8877 0.8320 3.2563 0.8073 2.6906 1.2086 0.9303 0.9662 1.3156 1.5051 1.2185 1.3939 1.3029 0.8811 3.3546 1.5793 2.0375 3.7445 4.1595 5.6210 6.0870 1.6822 1.5350 3.4565 3.0041 1.5125 1.3249 1.4452 1.9162 2.2167 8.7525 10.4952 9.8138 9.9416 13.5371 12.1551 5.4006 5.4032 5.9774 5.9840 6.1937 6.2462 6.3098 6.3811 6.4534 6.5389 6.7812 7.7550 7.7924</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="90">0.9034 0.8118 0.1010 0.8197 0.9183 0.4403 0.7142 0.3454 0.0534 2.7404 0.2493 1.4800 1.9750 2.3954 7.2955 1.4816 1.3569 8.7692 9.1759 7.9257 2.4505 4.3384 3.8261 96.5507 1.2951 19.0801 53.4134 63.2655 34.8767 21.0557 5.6425 32.5168 43.5835 25.5969 23.0289 8.8433 33.2814 7.2714 25.0735 1.9433 229.7807 0.5554 24.1038 100.1179 0.8728 105.9437 30.1709 4.5946 7.6904 18.3098 73.9594 153.4936 27.6443 33.5429 1.1672 15.4866 12.3972 11.6697 65.5163 50.9442 34.4877 23.6495 43.1067 3.6083 99.0379 112.2369 16.2132 17.0982 6.5084 47.5791 34.9629 90.2809 11.8665 19.1975 65.9841 282.2447 366.9984 36.7123 41.1090 1.3485 32.1367 18.4823 0.0060 1.9034 7.2693 4.2618 16.9704 2.1715 46.3534 40.0833</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="32">8 8 8 8 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</array>
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