<?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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000266176</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Mar-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="4.28424"
                        y3="1.09362"
                        z3="0.27583"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.87533"
                        y3="-0.4178"
                        z3="0.69395"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.76231"
                        y3="-3.17423"
                        z3="0.26677"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.90566"
                        y3="-2.73704"
                        z3="-1.85311"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.05473"
                        y3="0.23405"
                        z3="-1.47444"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.03474"
                        y3="-0.40823"
                        z3="-0.38889"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.94798"
                        y3="-2.43678"
                        z3="-0.67863"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.67247"
                        y3="1.3114"
                        z3="0.08464"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.29388"
                        y3="-0.03191"
                        z3="-0.22236"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.32301"
                        y3="-1.01579"
                        z3="-0.35956"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.03958"
                        y3="1.63902"
                        z3="0.24319"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.00135"
                        y3="0.64732"
                        z3="0.09821"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.37962"
                        y3="2.28204"
                        z3="0.21885"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.65155"
                        y3="-0.7037"
                        z3="-0.20696"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.96278"
                        y3="0.5265"
                        z3="-0.25554"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.68377"
                        y3="1.9044"
                        z3="0.05286"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.39318"
                        y3="0.10448"
                        z3="-0.47679"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.37212"
                        y3="0.14354"
                        z3="0.14307"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.2385"
                        y3="-0.92836"
                        z3="0.66478"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.3418"
                        y3="2.66046"
                        z3="0.47682"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.11227"
                        y3="3.31434"
                        z3="0.45294"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.42762"
                        y3="-1.46216"
                        z3="-0.31415"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.50949"
                        y3="2.61044"
                        z3="0.14362"/>
                  <atom elementType="H"
                        id="a24"
                        x3="6.2443"
                        y3="0.78592"
                        z3="0.33372"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.40368"
                        y3="-0.26259"
                        z3="-0.87211"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.29209"
                        y3="-0.63837"
                        z3="0.90375"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.91517"
                        y3="-0.18244"
                        z3="0.23647"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.44215"
                        y3="-1.11219"
                        z3="1.72549"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.25461"
                        y3="-1.85451"
                        z3="0.08077"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
               </bondArray>
               <formula concise="C12H10N2O5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">252.13879999999983</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/C12H10N2O5/c1-18-8-5-7-3-4-9(12(15)19-2)13-11(7)10(6-8)14(16)17/h3-6H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,13,16,11,14,8,12,15,10,9,17,6,7,5,3,4,1,2/E:(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1,16.1,17.1/rA:29OOO1O1O1N2NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s3s4;;s6s8;s7s9;s8;s1s11;s8;s10s12;s6;s13s15;s2s5s15;s1;s2;s11;s13;s14;s16;s18;s18;s18;s19;s19;s19;/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-25365.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=000266176.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000266176</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">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="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 1 2 2 3 4 5 6 6 7 8 8 8 9 10 11 11 12 13 13 14 15 15 16 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">12 18 17 19 7 7 17 9 15 10 9 11 13 10 14 12 20 14 16 21 22 16 17 23 24 25 26 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.3699 1.4504 1.3696 1.4559 1.2133 1.213 1.2041 1.3909 1.3239 1.5039 1.429 1.4147 1.4377 1.4304 1.3732 1.3891 1.0905 1.4285 1.3678 1.0917 1.0904 1.4393 1.5077 1.0902 1.0999 1.0939 1.0938 1.0944 1.0956 1.095</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">12 17 9 3 3 4 9 9 11 6 6 8 7 7 9 8 8 12 1 1 11 8 8 16 10 10 12 6 6 16 13 13 15 2 2 5 1 1 1 24 24 25 2 2 2 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">1 2 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">18 19 15 4 10 10 11 13 13 8 10 10 9 14 14 12 20 20 11 14 14 16 21 21 12 22 22 16 17 17 15 23 23 5 15 15 24 25 26 25 26 26 27 28 29 28 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">118.4988 116.5004 117.8079 126.7746 116.5608 116.6167 119.8531 117.4403 122.7066 122.2171 119.3197 118.4632 119.3976 118.658 121.9444 119.4758 120.5788 119.9454 113.7219 124.4111 121.867 119.9987 118.6314 121.3699 118.3964 121.3027 120.3008 124.1675 116.9131 118.9033 118.3685 122.224 119.4072 123.7704 108.3781 127.7888 101.3225 110.4745 110.4697 110.7837 110.7921 112.4655 110.3489 102.3261 108.7268 112.2302 111.0162 111.82</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">18 18 12 12 12 19 19 17 17 17 15 15 9 9 3 3 4 4 11 11 13 13 9 9 13 13 9 9 11 11 6 6 8 8 7 7 9 9 8 8 20 20 1 1 11 11 8 8 21 21 6 6 17 17 6 6 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">1 1 1 1 1 2 2 2 2 2 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">12 12 18 18 18 17 17 19 19 19 9 9 15 15 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 10 10 10 10 14 14 14 14 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="58">11 14 24 25 26 5 15 27 28 29 8 10 16 17 9 14 9 14 6 10 6 10 12 20 12 20 16 21 16 21 7 14 7 14 12 22 12 22 1 14 1 14 10 22 10 22 15 23 15 23 13 23 13 23 2 5 2 5</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="58">-179.7906 0.2598 179.8756 62.4208 -62.6621 4.7984 -177.8838 -50.658 -170.2667 71.3215 0.0849 -179.9865 -0.1235 178.3992 -91.0106 88.9164 91.333 -88.74 -179.9867 0.0841 -0.0125 -179.9417 -0.0082 179.9551 -179.9809 -0.0176 -0.0252 -179.984 179.9482 -0.0107 -0.1009 179.9746 179.8304 -0.0941 -179.8991 0.0921 0.0259 -179.9829 179.9859 -0.063 0.0224 179.9735 -179.9998 0.009 0.0546 -179.9367 -0.0076 -179.8264 179.9501 0.1313 0.0872 179.9112 -178.4081 1.4159 84.6382 -98.1832 -96.758 80.4206</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">146</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">174</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">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 9045 NPrTT= 47400 LenC2= 7808 LenP2D= 25586.</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= 210 RedAO= T EigKep= 3.35D-04 NBF= 210</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210</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 146</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="81">0.00161 0.00270 0.00942 0.01011 0.01517 0.01635 0.01713 0.01723 0.01821 0.01922 0.01943 0.02012 0.02022 0.02040 0.02081 0.02086 0.02137 0.02177 0.02242 0.02437 0.05730 0.09011 0.09915 0.10142 0.10631 0.10641 0.15129 0.15606 0.15934 0.15944 0.16001 0.16004 0.16014 0.16022 0.16038 0.16614 0.20395 0.21696 0.22535 0.23103 0.23646 0.24256 0.24621 0.24995 0.25023 0.25114 0.25134 0.25360 0.26377 0.28155 0.29471 0.30652 0.31819 0.33699 0.34178 0.34247 0.34325 0.34373 0.34407 0.34616 0.34753 0.34793 0.34905 0.36398 0.37216 0.38633 0.38989 0.39785 0.41168 0.41670 0.42994 0.45481 0.46765 0.47708 0.50168 0.50357 0.53346 0.57906 0.70064 0.91117 1.00844</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.50244272D-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">0.00126125 0.00000120 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000121 0.00000106 0.00000106</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="136">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="136">2.63230 2.77903 2.60765 2.80331 2.44843 2.42392 2.37949 2.60276 2.54537 2.80550 2.74851 2.68514 2.71617 2.71453 2.63487 2.65205 2.06870 2.70223 2.62704 2.06991 2.06507 2.71851 2.84456 2.06530 2.07672 2.09063 2.09032 2.08472 2.07524 2.08440 2.06595 2.01347 2.05512 2.17911 2.03900 2.06428 2.10522 2.03778 2.14015 2.14938 2.09871 2.03432 2.11039 2.03215 2.14064 2.10240 2.10593 2.07481 2.02852 2.15720 2.09745 2.08990 2.08240 2.11086 2.08498 2.07032 2.12787 2.15638 2.08654 2.04026 2.07655 2.13935 2.06717 2.16070 1.97772 2.14476 1.82903 1.94067 1.94046 1.91477 1.91560 1.92127 1.92437 1.82272 1.92334 1.94375 1.90582 1.94285 3.12789 -0.01799 -3.12893 1.08678 -1.06059 0.01211 -3.13221 -1.05795 3.13539 1.04714 0.03716 3.13495 0.00654 -3.13598 -2.37751 0.76827 0.80464 -2.33276 3.08234 -0.01695 -0.05044 3.13346 -0.01863 3.13301 3.11362 -0.01793 0.02002 -3.12914 -3.11256 0.02146 0.09881 -3.04724 -3.08378 0.05336 3.08431 -0.05125 -0.05302 3.09460 -3.12532 0.02040 0.00640 -3.13107 -3.12247 0.01289 0.01468 -3.13315 0.01943 -3.13848 -3.11447 0.01081 -0.03509 3.12214 3.10741 -0.01855 0.05344 -3.09085 -3.08902 0.04988</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="136">-0.00003 0.00002 -0.00015 0.00001 0.00021 -0.00028 0.00027 0.00005 -0.00009 0.00000 -0.00004 0.00000 0.00003 0.00002 -0.00009 0.00002 0.00000 -0.00001 -0.00005 0.00000 0.00001 0.00006 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00006 0.00002 0.00002 -0.00007 0.00005 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00006 0.00004 0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00004 -0.00002 0.00000 -0.00003 0.00002 -0.00001 0.00004 -0.00003 -0.00001 -0.00003 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00003 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00004 0.00003 -0.00003 -0.00004 -0.00003 -0.00003 0.00003 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="136">-0.00002 0.00000 -0.00005 -0.00002 -0.00014 -0.00005 0.00002 0.00003 0.00003 0.00014 -0.00006 -0.00001 0.00006 -0.00008 0.00003 0.00003 -0.00001 0.00004 0.00002 -0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00008 0.00005 0.00001 0.00015 -0.00015 -0.00005 -0.00007 0.00012 0.00003 -0.00013 0.00009 -0.00040 0.00040 0.00000 -0.00001 -0.00003 0.00004 0.00001 -0.00005 0.00004 0.00004 -0.00001 -0.00003 -0.00007 0.00014 -0.00007 -0.00007 0.00021 -0.00014 0.00003 0.00010 -0.00013 -0.00007 0.00005 0.00001 0.00004 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00007 0.00000 0.00003 -0.00002 -0.00006 -0.00002 0.00013 0.00012 -0.00006 -0.00007 -0.00005 -0.00068 -0.00077 0.00004 0.00003 0.00003 0.00038 0.00015 -0.00096 0.00037 0.00091 0.00060 0.00063 0.00033 0.00019 0.00041 0.00011 0.00033 -0.00021 -0.00004 -0.00012 0.00004 -0.00003 -0.00008 -0.00011 -0.00016 -0.00044 -0.00011 -0.00065 -0.00032 0.00035 0.00061 0.00003 0.00029 -0.00012 -0.00011 -0.00028 -0.00027 0.00021 -0.00005 0.00020 -0.00006 -0.00049 -0.00018 -0.00044 -0.00014 0.00104 0.00074 -0.00026 -0.00056 -0.00229 -0.00237 -0.00104 -0.00112</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="136">-0.00004 0.00009 -0.00033 0.00008 0.00041 -0.00027 0.00029 0.00006 -0.00018 -0.00021 -0.00004 0.00000 0.00003 0.00012 -0.00018 0.00004 0.00000 -0.00006 -0.00012 0.00002 0.00002 0.00019 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00006 0.00034 0.00001 0.00010 -0.00045 0.00034 -0.00005 0.00007 -0.00002 -0.00008 0.00011 -0.00003 0.00002 -0.00007 0.00005 0.00004 0.00007 -0.00011 0.00000 0.00002 -0.00001 0.00001 -0.00004 0.00003 0.00000 0.00005 -0.00004 0.00008 -0.00026 0.00019 -0.00008 0.00016 -0.00008 0.00008 -0.00006 -0.00002 -0.00003 -0.00003 -0.00005 0.00004 0.00007 0.00001 -0.00016 0.00000 -0.00003 0.00009 0.00000 0.00010 -0.00063 -0.00067 0.00080 0.00079 0.00083 0.00000 0.00014 0.00030 0.00027 0.00017 0.00045 0.00043 -0.00065 0.00105 -0.00163 -0.00154 -0.00136 -0.00126 -0.00044 -0.00042 -0.00020 -0.00018 0.00010 0.00010 -0.00015 -0.00015 0.00013 0.00007 0.00037 0.00032 0.00055 0.00045 0.00053 0.00043 -0.00020 -0.00030 -0.00010 -0.00020 0.00021 0.00024 0.00021 0.00024 -0.00020 -0.00010 -0.00024 -0.00014 -0.00031 -0.00021 -0.00025 -0.00016 0.00059 0.00050 -0.00106 -0.00116 0.00039 0.00053 0.00198 0.00212</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="136">-0.00006 0.00010 -0.00037 0.00006 0.00028 -0.00031 0.00031 0.00009 -0.00015 -0.00007 -0.00010 -0.00002 0.00009 0.00003 -0.00015 0.00007 -0.00001 -0.00002 -0.00010 0.00001 0.00003 0.00016 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00005 0.00026 0.00006 0.00011 -0.00030 0.00019 -0.00010 0.00000 0.00010 -0.00005 -0.00003 0.00007 -0.00038 0.00033 0.00005 0.00003 0.00004 -0.00007 0.00000 -0.00003 0.00003 0.00005 -0.00006 0.00000 -0.00008 0.00018 -0.00011 0.00000 -0.00005 0.00005 -0.00005 0.00026 -0.00021 0.00001 -0.00001 0.00000 0.00000 -0.00005 -0.00007 0.00004 0.00006 0.00002 -0.00009 0.00000 -0.00001 0.00007 -0.00006 0.00008 -0.00050 -0.00055 0.00074 0.00072 0.00078 -0.00068 -0.00063 0.00033 0.00029 0.00020 0.00083 0.00059 -0.00161 0.00142 -0.00072 -0.00094 -0.00072 -0.00094 -0.00025 -0.00001 -0.00009 0.00015 -0.00010 0.00006 -0.00027 -0.00011 0.00009 -0.00001 0.00026 0.00016 0.00011 0.00034 -0.00012 0.00011 0.00014 0.00030 -0.00008 0.00008 0.00009 0.00013 -0.00007 -0.00003 0.00001 -0.00016 -0.00004 -0.00021 -0.00080 -0.00039 -0.00070 -0.00029 0.00163 0.00124 -0.00132 -0.00172 -0.00189 -0.00184 0.00094 0.00100</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="136">2.63224 2.77913 2.60728 2.80337 2.44870 2.42360 2.37980 2.60285 2.54522 2.80543 2.74841 2.68512 2.71626 2.71456 2.63472 2.65212 2.06869 2.70221 2.62694 2.06992 2.06510 2.71867 2.84456 2.06531 2.07671 2.09062 2.09031 2.08471 2.07522 2.08440 2.06601 2.01372 2.05518 2.17922 2.03870 2.06447 2.10511 2.03778 2.14025 2.14934 2.09868 2.03439 2.11001 2.03249 2.14069 2.10243 2.10597 2.07474 2.02853 2.15717 2.09748 2.08995 2.08235 2.11086 2.08491 2.07050 2.12776 2.15639 2.08649 2.04030 2.07651 2.13961 2.06696 2.16071 1.97771 2.14476 1.82903 1.94062 1.94039 1.91481 1.91566 1.92129 1.92428 1.82272 1.92333 1.94382 1.90576 1.94293 3.12739 -0.01853 -3.12819 1.08750 -1.05981 0.01143 -3.13284 -1.05762 3.13568 1.04733 0.03799 3.13554 0.00493 -3.13456 -2.37823 0.76733 0.80392 -2.33370 3.08209 -0.01696 -0.05053 3.13361 -0.01873 3.13307 3.11334 -0.01804 0.02012 -3.12915 -3.11231 0.02162 0.09892 -3.04690 -3.08391 0.05346 3.08445 -0.05095 -0.05310 3.09469 -3.12523 0.02053 0.00633 -3.13109 -3.12246 0.01273 0.01464 -3.13336 0.01863 -3.13887 -3.11517 0.01052 -0.03345 3.12338 3.10609 -0.02027 0.05155 -3.09268 -3.08807 0.05087</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">0.000283 0.000046 0.005050 0.001261</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">-5.786042e-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="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 1 2 2 3 4 5 6 6 7 8 8 8 9 10 11 11 12 13 13 14 15 15 16 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">12 18 17 19 7 7 17 9 15 10 9 11 13 10 14 12 20 14 16 21 22 16 17 23 24 25 26 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.393 1.4706 1.3799 1.4834 1.2957 1.2827 1.2592 1.3773 1.347 1.4846 1.4544 1.4209 1.4373 1.4365 1.3943 1.4034 1.0947 1.43 1.3902 1.0953 1.0928 1.4386 1.5053 1.0929 1.099 1.1063 1.1061 1.1032 1.0982 1.103</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0003|-DE/DX =    0.0003|-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 =   -0.0001|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">12 17 9 3 3 4 9 9 11 6 6 8 7 7 9 8 8 12 1 1 11 8 8 16 10 10 12 6 6 16 13 13 15 2 2 5 1 1 1 24 24 25 2 2 2 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">1 2 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">18 19 15 4 10 10 11 13 13 8 10 10 9 14 14 12 20 20 11 14 14 16 21 21 12 22 22 16 17 17 15 23 23 5 15 15 24 25 26 25 26 26 27 28 29 28 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">118.3704 115.3632 117.7495 124.854 116.8261 118.2747 120.6199 116.7563 122.6218 123.1507 120.247 116.5579 120.9164 116.4337 122.6495 120.4589 120.661 118.8777 116.2259 123.5986 120.1751 119.7424 119.313 120.9431 119.4607 118.6207 121.9177 123.5517 119.5502 116.8981 118.9778 122.5756 118.4402 123.7993 113.315 122.8855 104.7957 111.192 111.18 109.7085 109.7556 110.0808 110.2581 104.4342 110.1992 111.3689 109.1954 111.317</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="57">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">18 18 12 12 12 19 19 17 17 17 15 15 9 9 3 3 4 4 11 11 13 13 9 9 13 13 9 9 11 11 6 6 8 8 7 7 9 9 8 8 20 20 1 1 11 11 8 8 21 21 6 6 17 17 6 6 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">1 1 1 1 1 2 2 2 2 2 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">12 12 18 18 18 17 17 19 19 19 9 9 15 15 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 10 10 10 10 14 14 14 14 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="57">11 14 24 25 26 5 15 27 28 29 8 10 16 17 9 14 9 14 6 10 6 10 12 20 12 20 16 21 16 21 7 14 7 14 12 22 12 22 1 14 1 14 10 22 10 22 15 23 15 23 13 23 13 23 2 5 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="57">179.2147 -1.0305 -179.2744 62.2681 -60.7671 0.6939 -179.4625 -60.616 179.6447 59.9964 2.1294 179.6194 0.3748 -179.6783 -136.2213 44.0186 46.1027 -133.6574 176.6049 -0.9711 -2.8899 179.5341 -1.0674 179.5085 178.3971 -1.0271 1.1472 -179.2867 -178.3367 1.2294 5.6614 -174.5937 -176.6878 3.057 176.7177 -2.9367 -3.0379 177.3078 -179.0676 1.1687 0.3667 -179.397 -178.9042 0.7384 0.8414 -179.5161 1.1131 -179.8215 -178.4458 0.6196 -2.0105 178.8852 178.0413 -1.063 3.0621 -177.0926 -176.9875</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="4.284243"
                                 y3="1.093617"
                                 z3="0.27583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.875334"
                                 y3="-0.417799"
                                 z3="0.693945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.762314"
                                 y3="-3.17423"
                                 z3="0.266773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.905659"
                                 y3="-2.737044"
                                 z3="-1.853107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.054735"
                                 y3="0.234047"
                                 z3="-1.474441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.034738"
                                 y3="-0.40823"
                                 z3="-0.388892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.947984"
                                 y3="-2.436785"
                                 z3="-0.678627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.672465"
                                 y3="1.311398"
                                 z3="0.084638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.29388"
                                 y3="-0.031907"
                                 z3="-0.222355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.323014"
                                 y3="-1.015789"
                                 z3="-0.359558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.039575"
                                 y3="1.639016"
                                 z3="0.243192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.001345"
                                 y3="0.647318"
                                 z3="0.098212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.379623"
                                 y3="2.282039"
                                 z3="0.218854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.651551"
                                 y3="-0.703702"
                                 z3="-0.206962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.962778"
                                 y3="0.526501"
                                 z3="-0.255536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.68377"
                                 y3="1.904396"
                                 z3="0.052861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.393179"
                                 y3="0.104482"
                                 z3="-0.476792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.372121"
                                 y3="0.143536"
                                 z3="0.143068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.238499"
                                 y3="-0.928357"
                                 z3="0.66478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.341802"
                                 y3="2.660455"
                                 z3="0.476816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.112266"
                                 y3="3.314337"
                                 z3="0.452939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.42762"
                                 y3="-1.462155"
                                 z3="-0.314151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.509491"
                                 y3="2.61044"
                                 z3="0.143615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="6.244303"
                                 y3="0.785915"
                                 z3="0.333724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.403684"
                                 y3="-0.262589"
                                 z3="-0.872108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.292088"
                                 y3="-0.63837"
                                 z3="0.903753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.915173"
                                 y3="-0.182442"
                                 z3="0.236468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.442146"
                                 y3="-1.112188"
                                 z3="1.725493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.254614"
                                 y3="-1.854509"
                                 z3="0.08077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                        </bondArray>
                        <formula concise="C12H10N2O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">252.13879999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H10N2O5/c1-18-8-5-7-3-4-9(12(15)19-2)13-11(7)10(6-8)14(16)17/h3-6H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,13,16,11,14,8,12,15,10,9,17,6,7,5,3,4,1,2/E:(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1,16.1,17.1/rA:29OOO1O1O1N2NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s3s4;;s6s8;s7s9;s8;s1s11;s8;s10s12;s6;s13s15;s2s5s15;s1;s2;s11;s13;s14;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6933161 0.2169930 0.1771046</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <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>
                     </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="210">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="210">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="210">1.13228 0.85938 0.94431 0.89159 0.97426 1.17645 1.30097 0.14213 0.36030 0.46770 1.13238 0.85929 0.95541 0.86652 1.07299 1.20166 1.15934 0.25195 0.40357 0.33211 1.13263 0.85886 0.98906 0.89420 1.03976 1.19689 1.10268 0.34046 0.32436 0.26129 1.13263 0.85886 0.98919 0.89424 1.04945 1.33265 0.95711 0.34707 0.40685 0.17077 1.13247 0.85919 0.97726 0.83682 1.21348 1.06305 1.12898 0.33195 0.37429 0.26525 1.15972 0.83030 0.88607 0.75733 0.93485 1.15185 0.85077 -0.12132 0.25201 0.26945 1.15950 0.83057 0.89741 0.58331 0.98976 1.02147 0.96772 0.28365 0.19154 0.06537 1.17432 0.81385 0.75900 0.38831 0.93535 0.91037 0.78026 -0.20745 -0.27951 0.18936 1.17427 0.81379 0.75769 0.42246 0.87073 0.91613 0.82569 0.12345 0.13538 0.21574 1.17435 0.81369 0.76524 0.36638 0.95046 0.79559 0.83449 -0.13542 -0.08077 0.17800 1.17426 0.81399 0.74480 0.59072 0.91309 0.93659 0.80549 0.16311 0.21647 0.23465 1.17442 0.81396 0.77766 0.29462 0.79966 0.94079 0.81330 -0.06579 -0.08872 0.18391 1.17437 0.81398 0.75785 0.52417 0.93239 0.93643 0.75255 0.00281 0.17612 0.22523 1.17424 0.81401 0.74457 0.57826 0.93597 0.91678 0.81370 0.09528 0.16132 0.25837 1.17432 0.81394 0.77033 0.39223 0.89935 0.90413 0.79013 -0.09609 0.09382 0.20713 1.17436 0.81404 0.75596 0.52657 0.95229 0.91076 0.76735 0.10835 0.06503 0.22328 1.17450 0.81375 0.80474 0.25258 0.91231 0.76093 0.81934 0.11067 0.16903 0.07753 1.17432 0.81427 0.75185 0.68833 0.80021 0.87649 0.97558 0.12833 0.15059 0.18066 1.17433 0.81434 0.75471 0.66125 0.71776 0.94342 0.98877 0.06793 0.17210 0.19880 0.51105 0.21992 0.51563 0.22874 0.51181 0.21445 0.51379 0.23279 0.51215 0.23540 0.51624 0.25257 0.51631 0.25293 0.51268 0.24596 0.51449 0.24947 0.51323 0.23944</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.1100 3.7170 2.7359</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.5654</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-73.5706 -111.5734 -118.9345</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.4307 -9.3007 -0.9885</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">27.7889 -10.2139 -17.5750 -2.4307 -9.3007 -0.9885</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">42.8359 94.4691 63.6224 -25.4249 -41.3242 60.0873 6.9053 15.9395 27.5820 -2.0482</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4337.8490 -1613.8198 -413.7543 -7.2841 -245.1273 -28.2194 -109.1444 -45.0108 -139.5699 -1142.7238 -1072.3711 -366.2616 -41.1113 -0.6514 5.5426</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="4.371185"
                                 y3="1.076929"
                                 z3="0.047401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.725398"
                                 y3="-0.976564"
                                 z3="0.115603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.506204"
                                 y3="-3.215251"
                                 z3="0.609236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.007206"
                                 y3="-2.752804"
                                 z3="-1.052888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.373983"
                                 y3="1.255802"
                                 z3="-0.021085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.100214"
                                 y3="-0.289814"
                                 z3="-0.043444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.878285"
                                 y3="-2.40133"
                                 z3="-0.179412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.698819"
                                 y3="1.432482"
                                 z3="-0.06649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.232703"
                                 y3="0.054842"
                                 z3="-0.082898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.24399"
                                 y3="-0.9653"
                                 z3="-0.089231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.088784"
                                 y3="1.725922"
                                 z3="-0.036735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.034098"
                                 y3="0.689299"
                                 z3="-0.000172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.309455"
                                 y3="2.456834"
                                 z3="-0.070537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.605857"
                                 y3="-0.674916"
                                 z3="-0.01774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.005722"
                                 y3="0.707278"
                                 z3="-0.031392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.653471"
                                 y3="2.101647"
                                 z3="-0.065276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.473388"
                                 y3="0.376681"
                                 z3="0.018819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.401018"
                                 y3="0.028684"
                                 z3="0.104796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.159298"
                                 y3="-1.354622"
                                 z3="0.155797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.440527"
                                 y3="2.762573"
                                 z3="-0.032448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.004963"
                                 y3="3.509011"
                                 z3="-0.070514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.316738"
                                 y3="-1.504124"
                                 z3="0.017567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.457704"
                                 y3="2.841668"
                                 z3="-0.070896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="6.35425"
                                 y3="0.573821"
                                 z3="0.148038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.375497"
                                 y3="-0.607009"
                                 z3="-0.800283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.285856"
                                 y3="-0.595529"
                                 z3="1.010698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.649892"
                                 y3="-0.899481"
                                 z3="1.032826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.151592"
                                 y3="-2.450549"
                                 z3="0.225523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.668633"
                                 y3="-1.014777"
                                 z3="-0.761662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                        </bondArray>
                        <formula concise="C12H10N2O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">252.13879999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H10N2O5/c1-18-8-5-7-3-4-9(12(15)19-2)13-11(7)10(6-8)14(16)17/h3-6H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,13,16,11,14,8,12,15,10,9,17,6,7,5,3,4,1,2/E:(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1,16.1,17.1/rA:29OOO1O1O1N2NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s3s4;;s6s8;s7s9;s8;s1s11;s8;s10s12;s6;s13s15;s2s5s15;s1;s2;s11;s13;s14;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 8.353212 0.000000 5.191010 5.711834 0.000000 5.909467 4.295664 2.285499 0.000000 8.747265 2.328691 7.413785 6.027301 0.000000 5.640253 2.718182 3.972101 2.882998 3.620358 0.000000 4.934580 4.828135 1.295652 1.282682 6.402031 2.896800 0.000000 3.691295 5.040869 4.765490 4.355218 5.076081 2.490654 3.839671 0.000000 4.264818 4.095090 3.576921 2.979028 4.761059 1.377321 2.541432 1.454450 0.000000 3.737475 4.973620 2.370420 2.377697 6.041486 2.440015 1.484606 2.459082 1.436465 0.000000 2.374369 6.413372 5.017157 5.042273 6.479862 3.772657 4.303472 1.420913 2.497934 2.821189 0.000000 1.392954 6.962708 4.236904 4.703017 7.429740 4.248891 3.772486 2.451581 2.873534 2.439287 1.403404 0.000000 4.881234 4.846807 5.994269 5.310896 4.238550 2.858340 5.002434 1.437335 2.462449 3.758263 2.507374 3.782655 0.000000 2.487888 6.339839 2.838245 3.484557 7.241951 3.726114 2.447682 2.842586 2.483677 1.394316 2.455962 1.429959 4.278983 0.000000 6.388098 2.411268 5.303797 4.131283 2.430976 1.346953 4.242977 2.800303 2.332139 3.655337 4.219318 5.039949 2.437171 4.814282 0.000000 6.112220 3.714967 6.221568 5.224837 2.849314 2.454721 5.167167 2.445619 2.783410 4.219243 3.761177 4.896149 1.390167 5.084627 1.438573 0.000000 7.875817 1.379908 6.168217 4.801746 1.259173 2.465775 5.166595 4.304568 3.721430 4.905736 5.723748 6.515019 3.787545 6.169637 1.505277 2.508919 0.000000 1.470601 9.181618 5.093834 6.178197 9.852528 6.510717 5.142067 4.910261 5.171788 4.278613 3.724452 2.459622 6.207750 2.884960 7.439008 7.354721 8.881643 0.000000 9.836376 1.483446 6.935161 5.487130 2.731725 4.201152 6.136805 6.491140 5.578283 6.419790 7.877913 8.445927 6.172471 7.796778 3.772468 4.928031 2.420426 10.650653 0.000000 2.564218 7.212606 6.084332 6.114060 6.979114 4.674830 5.397045 2.191768 3.494114 3.915605 1.094709 2.156811 2.767188 3.441494 4.898303 4.147134 6.377264 4.032059 8.645465 0.000000 5.007954 5.830665 6.925416 6.338417 4.916068 3.953654 5.976966 2.192555 3.462357 4.645395 2.750331 4.146277 1.095350 4.931978 3.443004 2.167552 4.674339 6.431799 7.090368 2.557154 0.000000 2.788294 7.062550 2.560481 3.695684 8.171039 4.581238 2.605731 3.935000 3.457129 2.144300 3.456012 2.211630 5.370869 1.092788 5.763791 6.140963 7.045796 2.588693 8.478482 4.356025 6.014398 0.000000 7.054221 4.027496 7.270586 6.191786 2.487886 3.413168 6.215274 3.456800 3.873607 5.309979 4.681518 5.898948 2.182446 6.165131 2.182079 1.092911 2.667551 8.348848 4.995883 4.899020 2.541906 7.227581 0.000000 2.048364 10.198238 6.170358 7.265922 10.751218 7.506769 6.240588 5.724266 6.147846 5.342280 4.422181 3.325464 6.928094 3.954400 8.362963 8.154959 9.830465 1.098952 11.673935 4.487811 7.007332 3.682575 9.101737 0.000000 2.136084 9.154327 4.874536 5.786777 9.956383 6.527500 4.881596 5.154541 5.234598 4.207531 4.102201 2.793338 6.499103 2.878869 7.536640 7.568583 8.940992 1.106311 10.604476 4.534060 6.813481 2.390017 8.589786 1.803227 0.000000 2.135809 9.063613 4.616263 6.064352 9.889615 6.479705 4.909578 5.129724 5.210882 4.205146 4.087484 2.782635 6.464789 2.871651 7.479998 7.522416 8.868674 1.106148 10.507537 4.523373 6.782996 2.385221 8.540896 1.803615 1.813235 0.000000 10.261542 2.133287 7.533387 6.307754 2.717336 4.714829 6.807508 6.852202 6.063043 6.984908 8.241589 8.888363 6.403321 8.325353 4.122403 5.117028 2.719185 11.128582 1.103184 8.944290 7.246888 9.044158 5.040284 12.126537 11.180564 10.939993 0.000000 10.156678 2.053958 6.712544 5.323428 3.795067 4.599432 6.043659 7.027838 5.946658 6.573317 8.362698 8.770126 6.900460 7.961788 4.464793 5.748382 3.294286 10.840606 1.098170 9.213222 7.879834 8.523590 5.945794 11.896942 10.736411 10.630048 1.818200 0.000000 10.287263 2.132421 7.628875 5.943122 2.716634 4.681010 6.717417 6.856879 6.035775 6.945428 8.259205 8.900634 6.422657 8.314813 4.112868 5.130163 2.713744 11.152432 1.103017 8.975444 7.281449 9.032362 5.065510 12.161453 11.051723 11.104858 1.798285 1.817501 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6925139 0.2193385 0.1697242</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= 202 202 202 202 202 MxSgAt= 29 MxSgA2= 29.</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 9045 NPrTT= 47400 LenC2= 7795 LenP2D= 25531.</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= 210 RedAO= T EigKep= 3.29D-04 NBF= 210</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210</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= 202 202 202 202 202 MxSgAt= 29 MxSgA2= 29.</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">-947.210553053831</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.204721610295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.005831443536</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-944.796331576473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.408390033821</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.332136974005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.535805397531</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.546071093911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.213934119906</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.571570810234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025499716323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.594363337032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022792526798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.605361004660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010997667628</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.608283982592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002922977932</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.608470410345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000186427753</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.608524290496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000053880151</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.608542729597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018439101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.608562893415</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020163818</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.608571252314</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008358899</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.608524353821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000046898493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.608524092297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000261524</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.608524505532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000413235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.608524504472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000001060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.608524615396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000110924</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.608524620764</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.608524621321</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000558</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.608524621320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.608524621345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-947.608524621</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">23</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.446026157332e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.961672035397e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.696945805821e+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=250283378.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      153428 IEndB=      153428 NGot=   939524096 MDV=   693937579</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   693937579 LenY=   693893038</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=  22155 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">1.22358583e+00 1.46236799e+00 1.07640228e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="29">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="29">8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007858834 0.005987597 0.001772727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010283320 -0.002009224 0.014021075</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016514367 -0.059746531 0.078263098</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004656064 -0.023656967 -0.097115045</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.034668752 0.009006147 -0.061880498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014819764 -0.012254974 -0.001189272</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018611944 0.079303051 0.017804275</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002449697 0.008457207 0.001931735</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011199577 -0.013311888 -0.003758871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014683490 0.005308445 0.000196319</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011743729 0.003055240 -0.000120787</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003617660 0.001262377 0.000041703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016893323 0.005585509 0.002474111</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013716358 0.002909252 0.001465602</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008470516 0.010320596 -0.001889646</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015367351 -0.006475554 -0.003436774</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.036785493 -0.001664125 0.047171550</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007218639 0.012956932 0.003191386</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003240372 -0.002975757 0.007979369</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002247645 0.001399564 0.000443850</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000367858 0.002491620 0.000683887</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000377485 -0.002410001 -0.000461343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001482754 0.001673277 0.000087634</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005104981 -0.006661138 -0.001073805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002671807 -0.005578795 -0.005915166</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002107858 -0.007601248 0.003473169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005445363 0.001636804 -0.002301824</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006379786 -0.002827903 0.000620635</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004045223 -0.004179515 -0.002479093</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.097115045</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.021141391</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-947.638945413709</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.639126541015</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000181127305</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.639119348853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007192162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.639128155411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008806558</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.639127581914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000573497</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.639084993114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000042588800</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.639074118963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000010874151</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.639085352385</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011233422</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.639085708222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000355837</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.639085943717</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000235495</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.639085954541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.639085955223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000682</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.639085955194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.639085955258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000064</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">-947.639085955</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.434908839970e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.939381009199e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.686706935354e+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=250283378.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      153428 IEndB=      153428 NGot=   939524096 MDV=   693937579</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   693937579 LenY=   693893038</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=  22155 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="210">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="210">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="210">-18.825182 -18.811393 -18.803786 -18.800180 -18.765717 -14.211639 -14.025311 -10.035272 -10.005916 -9.989033 -9.979076 -9.974981 -9.973579 -9.958828 -9.953867 -9.950621 -9.945882 -9.940332 -9.937348 -1.110736 -1.015633 -1.002441 -0.955264 -0.935279 -0.899390 -0.819196 -0.774063 -0.735840 -0.727551 -0.678599 -0.672874 -0.647069 -0.620173 -0.597124 -0.548415 -0.539078 -0.509588 -0.505689 -0.494071 -0.475868 -0.462427 -0.461269 -0.448787 -0.439877 -0.435291 -0.429644 -0.420851 -0.409004 -0.402792 -0.398950 -0.389586 -0.386194 -0.372004 -0.368794 -0.354221 -0.345201 -0.315735 -0.309934 -0.304328 -0.293840 -0.269620 -0.262314 -0.259048 -0.254104 -0.242622 -0.236895 -0.221963 -0.216043 -0.138225 -0.113449 -0.089342 -0.047423 -0.027120 0.016275 0.035636 0.041762 0.049717 0.069297 0.085576 0.093874 0.100666 0.102018 0.120089 0.129713 0.139926 0.146939 0.149684 0.155491 0.160940 0.168671 0.174033 0.178723 0.195793 0.206037 0.206719 0.214971 0.215455 0.225664 0.228236 0.241363 0.245837 0.250449 0.257409 0.261559 0.269733 0.275126 0.282493 0.293156 0.299567 0.301211 0.314438 0.326552 0.327375 0.334215 0.336614 0.343618 0.353691 0.358258 0.368044 0.376096 0.376987 0.387352 0.394029 0.409514 0.418960 0.428568 0.445419 0.451999 0.464306 0.473313 0.485452 0.507100 0.509484 0.517870 0.531691 0.547030 0.567951 0.581401 0.592582 0.606345 0.610810 0.620682 0.639152 0.642937 0.657906 0.672458 0.693366 0.710718 0.716529 0.730786 0.748655 0.762509 0.764789 0.786143 0.794903 0.810948 0.818010 0.830192 0.848154 0.852069 0.861000 0.879840 0.930245 0.951599 0.957079 0.962261 0.968888 0.995546 1.013922 1.032541 1.043228 1.062025 1.065431 1.090435 1.096227 1.101656 1.127530 1.162198 1.178927 1.207257 1.257153 1.313178 1.347384 1.385612 1.414539 1.464072 1.573182 1.647562 1.711834 1.743292 1.769485 22.228081 22.413145 22.478904 22.488200 22.507932 22.526650 22.579590 22.610623 22.656541 22.696344 22.730198 22.752218 31.330730 31.538888 41.455076 41.505501 41.525149 41.538936 41.546426</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="210">29.116283 29.115514 29.116523 29.116973 29.117174 22.047029 22.044839 15.955690 15.956239 15.952669 15.952759 15.958153 15.953807 15.953453 15.952644 15.958283 15.954064 15.952951 15.953847 2.500578 2.485705 2.541265 2.824200 2.815287 1.839314 1.681584 1.714628 1.813773 1.756506 1.672875 1.789125 1.826734 1.643655 1.691938 1.921388 1.685619 1.540770 1.740979 1.834455 2.051433 1.720992 1.540151 1.919739 1.253713 1.898827 1.308918 1.587997 2.033628 1.435291 1.149405 1.681714 1.391537 1.428588 1.214734 1.644716 1.432052 2.159201 1.296013 2.231729 1.634423 2.390723 2.002184 2.217645 1.927812 2.284857 2.400220 1.836208 2.221719 2.323718 2.156095 1.666535 1.828323 1.936157 2.019687 2.031709 2.060207 2.726053 1.262907 1.315408 1.344981 2.032138 1.707478 1.929173 1.532878 1.730112 1.227279 2.118362 2.018573 1.883449 1.483639 1.139598 2.155171 1.785784 1.837750 1.173777 1.884135 1.925848 1.165776 2.517685 1.312652 1.526884 1.565127 1.615113 1.680723 2.215864 1.341747 2.047574 1.428774 1.908018 2.233135 1.604536 1.411623 1.787650 2.203961 1.909050 1.620422 1.877872 2.476219 1.574850 2.048295 2.205969 1.898357 1.592337 2.119804 2.277775 1.662791 2.414746 1.607044 2.369767 2.296838 2.461168 2.182524 2.592903 2.432178 1.719986 2.344789 2.646288 3.049544 2.384142 2.676528 2.346591 2.666957 2.270679 1.926823 2.766174 2.258995 2.428237 2.446072 2.526189 2.363471 2.488906 2.458542 2.426514 2.384828 2.446052 2.404928 2.594548 2.594977 2.691647 2.861183 2.805551 2.509526 2.782807 2.812430 2.762445 2.737397 2.738854 2.715297 2.814558 2.518656 2.506718 2.697488 2.755378 2.951579 2.769733 2.808410 2.916210 3.054542 2.917317 2.740167 2.722535 3.213708 3.591150 3.046247 3.189192 4.040824 4.985554 5.067530 5.308917 5.400232 5.373957 57.411984 57.414687 57.405781 57.390938 57.391000 57.404388 57.410258 57.394263 57.401501 57.401513 57.391895 57.382934 80.066756 80.068018 105.850820 105.849014 105.841234 105.839858 105.840599</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.434908839970D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3937.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Mar  4 08:09:03 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O O O O N N C C C C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.249371 -0.235225 -0.140193 -0.138817 -0.182751 0.028984 0.009701 0.536157 -0.255338 0.337982 -0.593179 0.356208 -0.295916 -0.492501 0.050714 -0.297977 0.104608 -0.540633 -0.493406 0.269029 0.255630 0.273741 0.253421 0.252445 0.231189 0.230754 0.241368 0.236044 0.247331</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">-14.21164 -14.02531 -10.03527 -10.00592 -9.98903 -9.97908 -9.97498 -9.97358 -9.95883 -9.95387 -9.95062 -9.94588 -9.94033 -9.93735 -1.11074 -1.01563 -1.00244 -0.95526 -0.93528 -0.89939 -0.81920 -0.77406 -0.73584 -0.72755 -0.67860 -0.67287 -0.64707 -0.62017 -0.59712 -0.54841 -0.53908 -0.50959 -0.50569 -0.49407 -0.47587 -0.46243 -0.46127 -0.44879 -0.43988 -0.43529 -0.42964 -0.42085 -0.40900 -0.40279 -0.39895 -0.38959 -0.38619 -0.37200 -0.36879 -0.35422 -0.34520 -0.31573 -0.30993 -0.30433 -0.29384 -0.26962 -0.26231 -0.25905 -0.25410 -0.24262 -0.23690 -0.22196 -0.21604</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="142">-0.13823 -0.11345 -0.08934 -0.04742 -0.02712 0.01628 0.03564 0.04176 0.04972 0.06930 0.08558 0.09387 0.10067 0.10202 0.12009 0.12971 0.13993 0.14694 0.14968 0.15549 0.16094 0.16867 0.17403 0.17872 0.19579 0.20604 0.20672 0.21497 0.21546 0.22566 0.22824 0.24136 0.24584 0.25045 0.25741 0.26156 0.26973 0.27513 0.28249 0.29316 0.29957 0.30121 0.31444 0.32655 0.32738 0.33421 0.33661 0.34362 0.35369 0.35826 0.36804 0.37610 0.37699 0.38735 0.39403 0.40951 0.41896 0.42857 0.44542 0.45200 0.46431 0.47331 0.48545 0.50710 0.50948 0.51787 0.53169 0.54703 0.56795 0.58140 0.59258 0.60635 0.61081 0.62068 0.63915 0.64294 0.65791 0.67246 0.69337 0.71072 0.71653 0.73079 0.74866 0.76251 0.76479 0.78614 0.79490 0.81095 0.81801 0.83019 0.84815 0.85207 0.86100 0.87984 0.93025 0.95160 0.95708 0.96226 0.96889 0.99555 1.01392 1.03254 1.04323 1.06202 1.06543 1.09043 1.09623 1.10166 1.12753 1.16220 1.17893 1.20726 1.25715 1.31318 1.34738 1.38561 1.41454 1.46407 1.57318 1.64756 1.71183 1.74329 1.76949 22.22808 22.41315 22.47890 22.48820 22.50793 22.52665 22.57959 22.61062 22.65654 22.69634 22.73020 22.75222 31.33073 31.53889 41.45508 41.50550 41.52515 41.53894 41.54643</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="210">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                            dictRef="x:d"
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                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-947.639086</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.027E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.001E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">16.5901124,-10.2931661,-6.2969463,4.6662192,-1.7590558,-0.0807597</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H10N2O5)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.5197642 1.2598193 0.1031976</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="4.37118516"
                        y3="1.07692875"
                        z3="0.0474008">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000040179 0.000006950 -0.000026142</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000019911 0.000166098 -0.000041970</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000130255 -0.000098806 0.000141076</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000205779 0.000065491 0.000189879</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000208541 0.000173545 -0.000027260</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000116498 0.000069440 0.000102152</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000395068 0.000055758 -0.000347150</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000003746 -0.000034239 0.000027246</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000044151 0.000017515 -0.000028887</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000189987 0.000027830 0.000027922</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000026571 -0.000000318 -0.000004083</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000031430 0.000007995 0.000030321</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000077249 -0.000022232 -0.000006599</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000097676 -0.000040149 -0.000010784</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000051416 -0.000119234 -0.000242224</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000082972 0.000107852 0.000094737</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000181047 -0.000328342 0.000108921</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000034012 -0.000014645 0.000014822</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000013406 -0.000052967 0.000016213</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000008085 -0.000003037 -0.000003299</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000000992 -0.000000375 -0.000026868</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000027178 0.000014446 -0.000001416</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000024356 -0.000025607 0.000010313</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000002647 0.000010331 0.000001817</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000001941 0.000007683 -0.000000330</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000011347 0.000006138 -0.000001955</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000002003 0.000002468 -0.000003334</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000007030 0.000001387 0.000003545</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000002977 -0.000000977 0.000003337</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.72539807"
                        y3="-0.97656399"
                        z3="0.11560319"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.50620373"
                        y3="-3.21525078"
                        z3="0.60923584"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.00720596"
                        y3="-2.75280409"
                        z3="-1.05288771"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.37398295"
                        y3="1.25580192"
                        z3="-0.02108535"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.10021439"
                        y3="-0.28981398"
                        z3="-0.04344442"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.87828513"
                        y3="-2.4013303"
                        z3="-0.17941166"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.69881907"
                        y3="1.43248178"
                        z3="-0.06648962"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.23270302"
                        y3="0.05484242"
                        z3="-0.08289766"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.24398988"
                        y3="-0.96529979"
                        z3="-0.08923083"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.08878356"
                        y3="1.72592172"
                        z3="-0.03673464"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.03409845"
                        y3="0.68929948"
                        z3="-0.00017226"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.30945533"
                        y3="2.45683425"
                        z3="-0.07053705"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.60585697"
                        y3="-0.67491592"
                        z3="-0.01773994"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.00572227"
                        y3="0.70727782"
                        z3="-0.03139171"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.65347136"
                        y3="2.10164657"
                        z3="-0.06527617"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.4733883"
                        y3="0.37668066"
                        z3="0.01881881"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.40101807"
                        y3="0.0286836"
                        z3="0.10479634"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.15929819"
                        y3="-1.35462209"
                        z3="0.1557967"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.44052663"
                        y3="2.76257305"
                        z3="-0.03244781"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.00496308"
                        y3="3.50901097"
                        z3="-0.07051398"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.31673822"
                        y3="-1.50412424"
                        z3="0.01756721"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.45770426"
                        y3="2.84166821"
                        z3="-0.07089612"/>
                  <atom elementType="H"
                        id="a24"
                        x3="6.35425043"
                        y3="0.57382055"
                        z3="0.14803796"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.37549676"
                        y3="-0.60700877"
                        z3="-0.80028276"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.28585593"
                        y3="-0.59552921"
                        z3="1.01069844"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.6498917"
                        y3="-0.89948137"
                        z3="1.03282563"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.15159175"
                        y3="-2.45054938"
                        z3="0.22552275"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.66863333"
                        y3="-1.01477684"
                        z3="-0.76166197"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">252.13879999999983</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H10N2O5/c1-18-8-5-7-3-4-9(12(15)19-2)13-11(7)10(6-8)14(16)17/h3-6H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,13,16,11,14,8,12,15,10,9,17,6,7,5,3,4,1,2/E:(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1,16.1,17.1/rA:29OOO1O1O1N2NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s3s4;;s6s8;s7s9;s8;s1s11;s8;s10s12;s6;s13s15;s2s5s15;s1;s2;s11;s13;s14;s16;s18;s18;s18;s19;s19;s19;/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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000266176</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Mar-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">81</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H10N2O5)]</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="4.37119"
                        y3="1.07693"
                        z3="0.0474"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.7254"
                        y3="-0.97656"
                        z3="0.1156"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.5062"
                        y3="-3.21525"
                        z3="0.60924"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.00721"
                        y3="-2.7528"
                        z3="-1.05289"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.37398"
                        y3="1.2558"
                        z3="-0.02109"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.10021"
                        y3="-0.28981"
                        z3="-0.04344"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.87829"
                        y3="-2.40133"
                        z3="-0.17941"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.69882"
                        y3="1.43248"
                        z3="-0.06649"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.2327"
                        y3="0.05484"
                        z3="-0.0829"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.24399"
                        y3="-0.9653"
                        z3="-0.08923"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.08878"
                        y3="1.72592"
                        z3="-0.03674"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.0341"
                        y3="0.6893"
                        z3="-0.00017"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.30946"
                        y3="2.45683"
                        z3="-0.07054"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.60586"
                        y3="-0.67492"
                        z3="-0.01774"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.00572"
                        y3="0.70728"
                        z3="-0.03139"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.65347"
                        y3="2.10165"
                        z3="-0.06528"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.47339"
                        y3="0.37668"
                        z3="0.01882"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.40102"
                        y3="0.02868"
                        z3="0.1048"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.1593"
                        y3="-1.35462"
                        z3="0.1558"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.44053"
                        y3="2.76257"
                        z3="-0.03245"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.00496"
                        y3="3.50901"
                        z3="-0.07051"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.31674"
                        y3="-1.50412"
                        z3="0.01757"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.4577"
                        y3="2.84167"
                        z3="-0.0709"/>
                  <atom elementType="H"
                        id="a24"
                        x3="6.35425"
                        y3="0.57382"
                        z3="0.14804"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.3755"
                        y3="-0.60701"
                        z3="-0.80028"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.28586"
                        y3="-0.59553"
                        z3="1.0107"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.64989"
                        y3="-0.89948"
                        z3="1.03283"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.15159"
                        y3="-2.45055"
                        z3="0.22552"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.66863"
                        y3="-1.01478"
                        z3="-0.76166"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
               </bondArray>
               <formula concise="C12H10N2O5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">252.13879999999983</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/C12H10N2O5/c1-18-8-5-7-3-4-9(12(15)19-2)13-11(7)10(6-8)14(16)17/h3-6H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,13,16,11,14,8,12,15,10,9,17,6,7,5,3,4,1,2/E:(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1,16.1,17.1/rA:29OOO1O1O1N2NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s3s4;;s6s8;s7s9;s8;s1s11;s8;s10s12;s6;s13s15;s2s5s15;s1;s2;s11;s13;s14;s16;s18;s18;s18;s19;s19;s19;/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-26196.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=000266176-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000266176</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">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">0.000390 0.000100 0.017422 0.004649</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">-8.786791e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1361.5440956640</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">210</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">496</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">210</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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="4.371185"
                                 y3="1.076929"
                                 z3="0.047401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.725398"
                                 y3="-0.976564"
                                 z3="0.115603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.506204"
                                 y3="-3.215251"
                                 z3="0.609236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.007206"
                                 y3="-2.752804"
                                 z3="-1.052888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.373983"
                                 y3="1.255802"
                                 z3="-0.021085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.100214"
                                 y3="-0.289814"
                                 z3="-0.043444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.878285"
                                 y3="-2.40133"
                                 z3="-0.179412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.698819"
                                 y3="1.432482"
                                 z3="-0.06649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.232703"
                                 y3="0.054842"
                                 z3="-0.082898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.24399"
                                 y3="-0.9653"
                                 z3="-0.089231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.088784"
                                 y3="1.725922"
                                 z3="-0.036735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.034098"
                                 y3="0.689299"
                                 z3="-0.000172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.309455"
                                 y3="2.456834"
                                 z3="-0.070537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.605857"
                                 y3="-0.674916"
                                 z3="-0.01774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.005722"
                                 y3="0.707278"
                                 z3="-0.031392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.653471"
                                 y3="2.101647"
                                 z3="-0.065276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.473388"
                                 y3="0.376681"
                                 z3="0.018819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.401018"
                                 y3="0.028684"
                                 z3="0.104796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.159298"
                                 y3="-1.354622"
                                 z3="0.155797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.440527"
                                 y3="2.762573"
                                 z3="-0.032448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.004963"
                                 y3="3.509011"
                                 z3="-0.070514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.316738"
                                 y3="-1.504124"
                                 z3="0.017567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.457704"
                                 y3="2.841668"
                                 z3="-0.070896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="6.35425"
                                 y3="0.573821"
                                 z3="0.148038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.375497"
                                 y3="-0.607009"
                                 z3="-0.800283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.285856"
                                 y3="-0.595529"
                                 z3="1.010698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.649892"
                                 y3="-0.899481"
                                 z3="1.032826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.151592"
                                 y3="-2.450549"
                                 z3="0.225523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.668633"
                                 y3="-1.014777"
                                 z3="-0.761662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                        </bondArray>
                        <formula concise="C12H10N2O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">252.13879999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H10N2O5/c1-18-8-5-7-3-4-9(12(15)19-2)13-11(7)10(6-8)14(16)17/h3-6H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,13,16,11,14,8,12,15,10,9,17,6,7,5,3,4,1,2/E:(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1,16.1,17.1/rA:29OOO1O1O1N2NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s3s4;;s6s8;s7s9;s8;s1s11;s8;s10s12;s6;s13s15;s2s5s15;s1;s2;s11;s13;s14;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 8.353211 0.000000 5.191010 5.711834 0.000000 5.909467 4.295664 2.285500 0.000000 8.747265 2.328691 7.413786 6.027301 0.000000 5.640252 2.718182 3.972101 2.882998 3.620358 0.000000 4.934580 4.828135 1.295652 1.282682 6.402031 2.896799 0.000000 3.691295 5.040869 4.765490 4.355219 5.076081 2.490653 3.839671 0.000000 4.264818 4.095090 3.576921 2.979028 4.761059 1.377321 2.541431 1.454450 0.000000 3.737475 4.973621 2.370420 2.377696 6.041486 2.440014 1.484606 2.459083 1.436465 0.000000 2.374368 6.413373 5.017157 5.042273 6.479862 3.772658 4.303472 1.420913 2.497934 2.821189 0.000000 1.392954 6.962707 4.236903 4.703016 7.429739 4.248890 3.772485 2.451581 2.873533 2.439286 1.403404 0.000000 4.881233 4.846807 5.994269 5.310896 4.238551 2.858340 5.002433 1.437334 2.462449 3.758263 2.507374 3.782655 0.000000 2.487888 6.339839 2.838246 3.484557 7.241951 3.726114 2.447682 2.842586 2.483677 1.394315 2.455962 1.429959 4.278982 0.000000 6.388098 2.411269 5.303797 4.131283 2.430976 1.346953 4.242977 2.800303 2.332139 3.655337 4.219318 5.039949 2.437171 4.814282 0.000000 6.112219 3.714967 6.221569 5.224837 2.849314 2.454721 5.167167 2.445619 2.783410 4.219244 3.761178 4.896148 1.390167 5.084627 1.438574 0.000000 7.875817 1.379909 6.168217 4.801746 1.259173 2.465775 5.166594 4.304568 3.721429 4.905736 5.723748 6.515018 3.787544 6.169636 1.505277 2.508920 0.000000 1.470601 9.181618 5.093835 6.178197 9.852528 6.510717 5.142067 4.910261 5.171788 4.278613 3.724452 2.459622 6.207750 2.884960 7.439008 7.354721 8.881643 0.000000 9.836376 1.483446 6.935161 5.487130 2.731725 4.201152 6.136805 6.491140 5.578283 6.419790 7.877913 8.445927 6.172471 7.796778 3.772468 4.928031 2.420427 10.650653 0.000000 2.564218 7.212607 6.084332 6.114060 6.979114 4.674830 5.397045 2.191768 3.494115 3.915605 1.094709 2.156811 2.767188 3.441494 4.898303 4.147134 6.377264 4.032058 8.645465 0.000000 5.007953 5.830665 6.925416 6.338417 4.916069 3.953654 5.976965 2.192555 3.462358 4.645395 2.750332 4.146277 1.095350 4.931978 3.443004 2.167551 4.674339 6.431799 7.090368 2.557155 0.000000 2.788294 7.062550 2.560481 3.695684 8.171039 4.581237 2.605731 3.934999 3.457129 2.144300 3.456012 2.211629 5.370868 1.092787 5.763790 6.140963 7.045796 2.588693 8.478481 4.356025 6.014398 0.000000 7.054220 4.027496 7.270586 6.191785 2.487886 3.413167 6.215274 3.456799 3.873607 5.309979 4.681518 5.898948 2.182446 6.165131 2.182079 1.092911 2.667550 8.348848 4.995883 4.899020 2.541906 7.227580 0.000000 2.048363 10.198238 6.170358 7.265922 10.751218 7.506768 6.240588 5.724266 6.147846 5.342279 4.422180 3.325464 6.928093 3.954400 8.362962 8.154959 9.830464 1.098952 11.673934 4.487810 7.007332 3.682575 9.101736 0.000000 2.136085 9.154327 4.874536 5.786777 9.956384 6.527500 4.881597 5.154541 5.234598 4.207531 4.102201 2.793339 6.499103 2.878870 7.536640 7.568583 8.940992 1.106311 10.604476 4.534060 6.813482 2.390017 8.589786 1.803228 0.000000 2.135809 9.063613 4.616263 6.064352 9.889615 6.479704 4.909579 5.129724 5.210882 4.205146 4.087483 2.782635 6.464789 2.871651 7.479998 7.522416 8.868674 1.106148 10.507536 4.523373 6.782996 2.385221 8.540895 1.803615 1.813235 0.000000 10.261542 2.133288 7.533388 6.307754 2.717336 4.714830 6.807508 6.852202 6.063043 6.984909 8.241590 8.888363 6.403322 8.325353 4.122403 5.117028 2.719185 11.128582 1.103184 8.944290 7.246888 9.044158 5.040284 12.126537 11.180565 10.939994 0.000000 10.156678 2.053958 6.712544 5.323428 3.795066 4.599433 6.043659 7.027838 5.946658 6.573318 8.362699 8.770126 6.900460 7.961788 4.464793 5.748383 3.294287 10.840606 1.098170 9.213222 7.879834 8.523590 5.945793 11.896942 10.736411 10.630048 1.818200 0.000000 10.287262 2.132420 7.628875 5.943122 2.716634 4.681011 6.717416 6.856879 6.035774 6.945428 8.259205 8.900633 6.422657 8.314813 4.112868 5.130164 2.713744 11.152432 1.103018 8.975444 7.281449 9.032361 5.065510 12.161452 11.051723 11.104857 1.798286 1.817500 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H10N2O5</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="4.379394"
                                 y3="-1.125349"
                                 z3="-0.056002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.741201"
                                 y3="0.829125"
                                 z3="-0.166043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.464037"
                                 y3="3.124345"
                                 z3="-0.678401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.032705"
                                 y3="2.665171"
                                 z3="0.98666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.363105"
                                 y3="-1.408978"
                                 z3="-0.001926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.108262"
                                 y3="0.17624"
                                 z3="0.006827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.84435"
                                 y3="2.313076"
                                 z3="0.119437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.711354"
                                 y3="-1.523757"
                                 z3="0.055433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.228629"
                                 y3="-0.151752"
                                 z3="0.053252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.227528"
                                 y3="0.880531"
                                 z3="0.04841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.104815"
                                 y3="-1.800739"
                                 z3="0.032105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.037635"
                                 y3="-0.753324"
                                 z3="-0.015966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.284502"
                                 y3="-2.560081"
                                 z3="0.070714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.592941"
                                 y3="0.60573"
                                 z3="-0.016743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.001656"
                                 y3="-0.831793"
                                 z3="0.005856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.632689"
                                 y3="-2.221255"
                                 z3="0.058323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.473094"
                                 y3="-0.519624"
                                 z3="-0.051401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.39663"
                                 y3="-0.065559"
                                 z3="-0.124891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.179469"
                                 y3="1.189284"
                                 z3="-0.213829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.469039"
                                 y3="-2.833034"
                                 z3="0.041808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.032653"
                                 y3="-3.608415"
                                 z3="0.084789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.293845"
                                 y3="1.442946"
                                 z3="-0.061342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.427951"
                                 y3="-2.970806"
                                 z3="0.071913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="6.356452"
                                 y3="-0.599649"
                                 z3="-0.159306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.361577"
                                 y3="0.581332"
                                 z3="0.771896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.275821"
                                 y3="0.545549"
                                 z3="-1.038956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.662728"
                                 y3="0.71704"
                                 z3="-1.085874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.184833"
                                 y3="2.28424"
                                 z3="-0.297613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.686563"
                                 y3="0.855102"
                                 z3="0.706946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                        </bondArray>
                        <formula concise="C12H10N2O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">252.13879999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H10N2O5/c1-18-8-5-7-3-4-9(12(15)19-2)13-11(7)10(6-8)14(16)17/h3-6H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,13,16,11,14,8,12,15,10,9,17,6,7,5,3,4,1,2/E:(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1,16.1,17.1/rA:29OOO1O1O1N2NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s3s4;;s6s8;s7s9;s8;s1s11;s8;s10s12;s6;s13s15;s2s5s15;s1;s2;s11;s13;s14;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6925139 0.2193385 0.1697242</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= 9045 NPrTT= 47400 LenC2= 7795 LenP2D= 25531.</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= 210 RedAO= T EigKep= 3.29D-04 NBF= 210</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210</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= 202 202 202 202 202 MxSgAt= 29 MxSgA2= 29.</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">-947.224290656977</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.217059633878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.007231023099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-945.059264232071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.157795401807</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.339365238679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.280101006608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.537156954641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.197791715962</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.169799421517</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.367357533124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.569147063304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.399347641788</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.631399200625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.062252137321</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.635501315570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004102114945</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.639031749889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003530434319</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.639098943490</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000067193601</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.639110494056</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011550565</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.639069113757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000041380299</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.639010795822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000058317934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.639070599046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000059803223</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.639074240823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003641777</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.639075127334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000886511</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.639075156699</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.639075168729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.639075169844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.639075169979</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.639075170012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.639075169995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000016</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">-947.639075170</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">23</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.434909410056e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.939381097149e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.686706985310e+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=250283722.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      153772 IEndB=      153772 NGot=   939524096 MDV=   693937235</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   693937235 LenY=   693892694</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=  22155 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=    29.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     30 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=11111111111111111111111111111</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= 939523592 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=250138769.</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= 22155 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 0 Test12= 1.07D-14 1.11D-09 XBig12= 9.14D+02 1.45D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 87 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 1 Test12= 1.07D-14 1.11D-09 XBig12= 5.89D+02 6.56D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 2 Test12= 1.07D-14 1.11D-09 XBig12= 1.56D+00 1.26D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 3 Test12= 1.07D-14 1.11D-09 XBig12= 1.11D-03 3.35D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">77 vectors produced by pass 4 Test12= 1.07D-14 1.11D-09 XBig12= 2.91D-07 4.20D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">21 vectors produced by pass 5 Test12= 1.07D-14 1.11D-09 XBig12= 3.25D-11 6.91D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.07D-14 1.11D-09 XBig12= 7.28D-15 7.31D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 449 with 90 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 183.28 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">286.101 8.738 183.170 -7.121 -3.209 80.570</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">588.200 47.919 419.616 -51.836 -16.429 162.637</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">PT1855.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Mar  4 08:16:55 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="68">-18.82518 -18.81139 -18.80379 -18.80018 -18.76572 -14.21164 -14.02531 -10.03527 -10.00591 -9.98903 -9.97907 -9.97498 -9.97358 -9.95883 -9.95387 -9.95062 -9.94588 -9.94033 -9.93735 -1.11074 -1.01563 -1.00244 -0.95526 -0.93528 -0.89939 -0.81919 -0.77406 -0.73584 -0.72755 -0.67860 -0.67287 -0.64707 -0.62017 -0.59712 -0.54841 -0.53908 -0.50959 -0.50569 -0.49407 -0.47587 -0.46243 -0.46127 -0.44879 -0.43988 -0.43529 -0.42964 -0.42085 -0.40900 -0.40279 -0.39895 -0.38959 -0.38619 -0.37200 -0.36879 -0.35422 -0.34520 -0.31573 -0.30993 -0.30433 -0.29384 -0.26962 -0.26231 -0.25905 -0.25410 -0.24262 -0.23690 -0.22196 -0.21604</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="142">-0.13822 -0.11345 -0.08934 -0.04742 -0.02712 0.01628 0.03564 0.04176 0.04972 0.06930 0.08558 0.09387 0.10067 0.10202 0.12009 0.12972 0.13993 0.14694 0.14968 0.15549 0.16094 0.16867 0.17403 0.17873 0.19580 0.20604 0.20672 0.21498 0.21546 0.22567 0.22824 0.24137 0.24584 0.25045 0.25741 0.26156 0.26974 0.27513 0.28249 0.29316 0.29957 0.30121 0.31444 0.32657 0.32738 0.33422 0.33662 0.34362 0.35369 0.35826 0.36805 0.37610 0.37699 0.38736 0.39403 0.40952 0.41896 0.42857 0.44542 0.45200 0.46430 0.47332 0.48545 0.50710 0.50948 0.51787 0.53169 0.54703 0.56796 0.58140 0.59258 0.60634 0.61081 0.62068 0.63915 0.64294 0.65791 0.67246 0.69336 0.71072 0.71653 0.73078 0.74866 0.76251 0.76478 0.78615 0.79490 0.81095 0.81801 0.83019 0.84816 0.85207 0.86100 0.87984 0.93024 0.95161 0.95708 0.96226 0.96890 0.99555 1.01393 1.03254 1.04323 1.06203 1.06543 1.09043 1.09623 1.10165 1.12753 1.16219 1.17892 1.20726 1.25716 1.31317 1.34738 1.38561 1.41454 1.46407 1.57318 1.64756 1.71184 1.74329 1.76949 22.22808 22.41315 22.47891 22.48820 22.50793 22.52665 22.57959 22.61062 22.65654 22.69635 22.73020 22.75222 31.33073 31.53889 41.45508 41.50550 41.52515 41.53894 41.54643</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="29">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O O O O N N C C C C C C C C C C C C H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="29">-0.255359 -0.226493 -0.204617 -0.150674 -0.248060 0.089668 0.008215 0.527098 -0.226191 0.355255 -0.570355 0.346176 -0.310296 -0.497739 -0.043140 -0.282237 0.185183 -0.535829 -0.501495 0.267744 0.255642 0.289934 0.281129 0.254961 0.230521 0.233866 0.240904 0.243551 0.242635</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 O N N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.255359 -0.226493 -0.204617 -0.150674 -0.248060 0.089668 0.008215 0.527098 -0.226191 0.355255 -0.302611 0.346176 -0.054654 -0.207805 -0.043140 -0.001107 0.185183 0.183520 0.225595</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">1.53503378e+00 -1.24259333e+00 -8.40899462e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.86100902e+02 8.73833289e+00 1.83169558e+02 -7.12146934e+00 -3.20880930e+00 8.05701820e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-4.6159 -0.0010 -0.0009 -0.0007 3.4325 6.5372 29.8476 45.1772 49.5649</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="81">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="81">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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>
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                        x3="0.878285"
                        y3="-2.40133"
                        z3="-0.179412"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.698819"
                        y3="1.432482"
                        z3="-0.06649"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.232703"
                        y3="0.054842"
                        z3="-0.082898"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.24399"
                        y3="-0.9653"
                        z3="-0.089231"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.088784"
                        y3="1.725922"
                        z3="-0.036735"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.034098"
                        y3="0.689299"
                        z3="-0.000172"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.309455"
                        y3="2.456834"
                        z3="-0.070537"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.605857"
                        y3="-0.674916"
                        z3="-0.01774"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.005722"
                        y3="0.707278"
                        z3="-0.031392"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.653471"
                        y3="2.101647"
                        z3="-0.065276"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.473388"
                        y3="0.376681"
                        z3="0.018819"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.401018"
                        y3="0.028684"
                        z3="0.104796"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.159298"
                        y3="-1.354622"
                        z3="0.155797"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.440527"
                        y3="2.762573"
                        z3="-0.032448"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.004963"
                        y3="3.509011"
                        z3="-0.070514"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.316738"
                        y3="-1.504124"
                        z3="0.017567"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.457704"
                        y3="2.841668"
                        z3="-0.070896"/>
                  <atom elementType="H"
                        id="a24"
                        x3="6.35425"
                        y3="0.573821"
                        z3="0.148038"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.375497"
                        y3="-0.607009"
                        z3="-0.800283"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.285856"
                        y3="-0.595529"
                        z3="1.010698"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.649892"
                        y3="-0.899481"
                        z3="1.032826"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.151592"
                        y3="-2.450549"
                        z3="0.225523"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.668633"
                        y3="-1.014777"
                        z3="-0.761662"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">252.13879999999983</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H10N2O5/c1-18-8-5-7-3-4-9(12(15)19-2)13-11(7)10(6-8)14(16)17/h3-6H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,13,16,11,14,8,12,15,10,9,17,6,7,5,3,4,1,2/E:(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1,16.1,17.1/rA:29OOO1O1O1N2NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s3s4;;s6s8;s7s9;s8;s1s11;s8;s10s12;s6;s13s15;s2s5s15;s1;s2;s11;s13;s14;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
