<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000291390</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.03702"
                        y3="-2.84522"
                        z3="-0.8896"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-5.51612"
                        y3="2.14705"
                        z3="0.19476"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.87804"
                        y3="2.56499"
                        z3="-1.41361"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.27315"
                        y3="1.29185"
                        z3="-1.77827"/>
                  <atom elementType="O"
                        id="a5"
                        x3="5.93739"
                        y3="0.76448"
                        z3="-0.8526"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.06925"
                        y3="-0.76345"
                        z3="1.06492"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.01501"
                        y3="-2.15111"
                        z3="1.29651"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-4.90393"
                        y3="1.49476"
                        z3="-0.6344"/>
                  <atom elementType="N"
                        id="a9"
                        x3="4.9223"
                        y3="1.43661"
                        z3="-0.94926"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.20199"
                        y3="-0.2086"
                        z3="0.5678"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.27781"
                        y3="-0.27634"
                        z3="0.44761"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.93705"
                        y3="0.55645"
                        z3="1.48846"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.28104"
                        y3="1.02644"
                        z3="-0.1017"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.66247"
                        y3="-0.42123"
                        z3="-0.74024"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.47976"
                        y3="-1.01361"
                        z3="0.52632"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.15061"
                        y3="1.11639"
                        z3="1.0916"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.47029"
                        y3="1.58374"
                        z3="-0.55476"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.87626"
                        y3="0.13727"
                        z3="-1.1367"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.66653"
                        y3="-0.45356"
                        z3="0.06863"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.61109"
                        y3="0.90197"
                        z3="-0.21692"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.66364"
                        y3="0.84531"
                        z3="-0.46881"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.06433"
                        y3="-3.14429"
                        z3="0.28607"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.14974"
                        y3="-4.53795"
                        z3="0.82789"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.55918"
                        y3="0.71274"
                        z3="2.50121"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.36027"
                        y3="1.60684"
                        z3="-0.1721"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.0745"
                        y3="-1.03381"
                        z3="-1.44066"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.49125"
                        y3="-2.02083"
                        z3="0.94017"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.03909"
                        y3="-2.36711"
                        z3="2.29702"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.74671"
                        y3="1.71908"
                        z3="1.78755"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.4893"
                        y3="2.59401"
                        z3="-0.98223"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.26008"
                        y3="-0.01499"
                        z3="-2.15318"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.60797"
                        y3="-1.01419"
                        z3="0.12074"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.07598"
                        y3="-4.71551"
                        z3="1.3936"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.14705"
                        y3="-5.2627"
                        z3="-0.00725"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.69751"
                        y3="-4.8015"
                        z3="1.47595"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
               </bondArray>
               <formula concise="C14H12N4O5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">304.1735999999998</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/C14H12N4O5/c1-10(19)15-16(11-2-6-13(7-3-11)17(20)21)12-4-8-14(9-5-12)18(22)23/h2-9,15H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,12,14,13,15,16,18,17,19,22,10,11,20,21,7,6,8,9,1,2,4,3,5/E:(2,3,4,5)(6,7,8,9)(11,12)(13,14)(17,18)(20,21,22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1,22.1,23.1/rA:35O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s6;s2s4;s3s5;s6;s6;s10;s11;s10;s11;s12;s13;s14;s15;s8s16s18;s9s17s19;s1s7;s22;s12;s13;s14;s15;s7;s16;s17;s18;s19;s23;s23;s23;/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-29567.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=000291390.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000291390</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="36">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 2 3 4 5 6 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">22 8 9 8 9 7 10 11 22 28 20 21 12 14 13 15 16 24 17 25 18 26 19 27 20 29 21 30 20 31 21 32 23 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.2134 1.2197 1.221 1.219 1.2213 1.4094 1.4734 1.4419 1.4177 1.0238 1.4823 1.4713 1.4047 1.4029 1.4139 1.4122 1.3942 1.0922 1.3893 1.0907 1.3937 1.1007 1.3898 1.089 1.4037 1.0968 1.406 1.0971 1.4038 1.0971 1.4057 1.097 1.4977 1.0998 1.1058 1.0988</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="57">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">7 7 10 6 6 22 2 2 4 3 3 5 6 6 12 6 6 13 10 10 16 11 11 17 10 10 18 11 11 19 12 12 20 13 13 21 14 14 20 15 15 21 8 8 16 9 9 17 1 1 7 22 22 22 33 33 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">6 6 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">10 11 11 22 28 28 4 20 20 5 21 21 12 14 14 13 15 15 16 24 24 17 25 25 18 26 26 19 27 27 20 29 29 21 30 30 20 31 31 21 32 32 16 18 18 17 19 19 7 23 23 33 34 35 34 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="57">112.0012 116.9419 116.8402 125.0812 111.6968 123.2219 125.0916 117.3983 117.5101 124.6692 117.6836 117.647 115.813 122.7294 121.4576 118.6555 120.8739 120.0498 119.1868 120.3064 120.5064 119.8859 120.8959 119.2176 119.3631 120.1538 120.479 119.8695 120.8649 119.2654 119.312 120.8743 119.8137 119.7315 120.7477 119.5205 119.1955 120.8382 119.9663 119.7693 120.7475 119.4832 119.183 119.332 121.4849 119.6741 119.6336 120.6921 121.1389 125.5306 113.3305 112.6041 109.6653 113.1161 106.5424 107.8974 106.6403</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="78">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">10 10 11 11 7 7 11 11 7 7 10 10 6 6 28 28 2 2 4 4 3 3 5 5 6 6 14 14 6 6 12 12 6 6 15 15 6 6 13 13 10 10 24 24 11 11 25 25 10 10 26 26 11 11 27 27 12 12 29 29 13 13 30 30 14 14 31 31 15 15 32 32 1 1 1 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">7 7 7 7 10 10 10 10 11 11 11 11 22 22 22 22 20 20 20 20 21 21 21 21 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="78">22 28 22 28 12 14 12 14 13 15 13 15 1 23 1 23 16 18 16 18 17 19 17 19 16 24 16 24 18 26 18 26 17 25 17 25 19 27 19 27 20 29 20 29 21 30 21 30 20 31 20 31 21 32 21 32 8 18 8 18 9 19 9 19 8 16 8 16 9 17 9 17 33 34 35 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="78">72.9882 -106.8941 -65.742 114.3757 106.2913 -73.755 -114.9333 65.0204 164.5327 -22.9095 27.8006 -159.6416 -0.0749 179.913 179.7943 -0.2177 -0.2259 179.6496 179.8361 -0.2884 -0.1089 179.746 179.7488 -0.3962 179.9345 0.1582 -0.0199 -179.7962 -179.9977 0.735 -0.0466 -179.3139 172.1462 -7.5757 -0.4747 179.8035 -172.1506 7.998 0.3041 -179.5474 0.0817 -179.9576 179.8576 -0.1817 0.2553 -179.9162 179.9818 -0.1897 0.0492 -179.8944 179.3141 -0.6295 0.0825 -179.8595 179.9363 -0.0057 179.7929 -0.0799 -0.1683 179.959 179.9865 0.1332 0.1559 -179.6974 -179.8591 0.0134 0.085 179.9575 179.8427 -0.3039 -0.2146 179.6388 -116.3765 2.0681 120.9624 63.6362 -177.9192 -59.0249</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">181</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">210</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">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 13203 NPrTT= 69154 LenC2= 11016 LenP2D= 35263.</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= 254 RedAO= T EigKep= 3.99D-04 NBF= 254</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254</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 30 out of a maximum of 181</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="99">0.00061 0.00312 0.00597 0.00635 0.00750 0.00897 0.01367 0.01568 0.01614 0.01648 0.01670 0.01865 0.01942 0.02011 0.02020 0.02049 0.02060 0.02067 0.02082 0.02106 0.02111 0.02113 0.02126 0.02142 0.02151 0.02304 0.02444 0.03397 0.06971 0.07575 0.09888 0.10000 0.15061 0.15396 0.15743 0.15854 0.15936 0.15995 0.16000 0.16002 0.16033 0.16062 0.16190 0.16266 0.21152 0.21745 0.21959 0.22288 0.22771 0.23059 0.23451 0.24021 0.24685 0.24975 0.24991 0.24999 0.25002 0.25092 0.25263 0.25698 0.27008 0.29403 0.32170 0.32624 0.33029 0.33561 0.33700 0.33757 0.33994 0.34003 0.34027 0.34043 0.34317 0.34560 0.34916 0.35048 0.35904 0.37498 0.39319 0.41364 0.41723 0.42255 0.42471 0.43155 0.43748 0.44266 0.44559 0.45212 0.45675 0.45807 0.46055 0.47120 0.47635 0.50878 0.68769 0.94621 0.94912 0.95651 0.98177</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.74586343D-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">0.00203132 0.00000210 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000125 0.00000076 0.00000076</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="171">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="171">2.37480 2.44593 2.44496 2.44474 2.44484 2.65562 2.69711 2.69354 2.66587 1.93522 2.78661 2.78749 2.68755 2.68981 2.69419 2.68907 2.65127 2.06615 2.65054 2.06606 2.65038 2.06525 2.65247 2.06434 2.66978 2.06541 2.67169 2.06555 2.67167 2.06545 2.66986 2.06547 2.87629 2.08724 2.08284 2.08579 2.04666 2.04732 2.18578 2.11990 2.04165 2.12074 2.16374 2.05949 2.05995 2.16454 2.05934 2.05931 2.08926 2.10608 2.08746 2.10032 2.09519 2.08614 2.10073 2.09077 2.09169 2.09908 2.09587 2.08789 2.09834 2.09457 2.08943 2.10012 2.09118 2.09154 2.07987 2.12189 2.08140 2.08177 2.11858 2.08267 2.08175 2.11839 2.08282 2.08140 2.11972 2.08198 2.08171 2.08348 2.11795 2.08247 2.08292 2.11777 2.12560 2.16996 1.98735 1.90257 1.90081 1.98624 1.87228 1.89485 1.90380 1.26503 -1.92163 -1.79242 1.30411 0.54405 -2.56771 -2.68910 0.48232 -2.63207 0.44992 0.60112 -2.60008 0.02347 -3.09348 -3.07101 0.09523 -0.01531 3.11569 3.12433 -0.02785 -0.02863 3.11997 3.11166 -0.02292 -3.13169 0.01081 -0.01960 3.12290 3.13427 0.03705 0.02248 -3.07474 3.09613 -0.01705 0.01383 -3.09935 -3.09367 0.07582 -0.01120 -3.12489 0.00078 -3.13175 3.14146 0.00893 -0.00774 -3.12978 3.10557 -0.01647 -0.00647 -3.12503 3.09088 -0.02768 0.00255 -3.12496 3.11624 -0.01128 -3.13677 0.01563 -0.00403 -3.13481 -3.13549 -0.00105 -0.01304 3.12139 3.13963 -0.01278 -0.02452 3.10625 3.13809 0.00366 -0.01727 3.13148 -1.19565 0.84190 2.96982 1.92058 -2.32506 -0.19713</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="171">-0.00007 -0.00022 -0.00002 -0.00018 0.00000 -0.00024 -0.00012 -0.00033 0.00016 0.00000 0.00002 -0.00014 0.00000 0.00000 0.00005 -0.00004 0.00002 0.00003 -0.00002 0.00002 0.00007 0.00003 -0.00001 0.00004 0.00004 0.00000 0.00005 0.00001 -0.00001 0.00000 0.00007 0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00011 -0.00009 0.00002 -0.00001 -0.00001 0.00004 -0.00002 -0.00002 0.00002 0.00000 -0.00001 -0.00003 -0.00004 0.00007 -0.00009 0.00006 0.00003 -0.00003 -0.00001 0.00004 0.00002 -0.00006 0.00004 -0.00004 -0.00001 0.00005 -0.00003 0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00004 0.00002 0.00002 -0.00002 0.00001 0.00001 0.00003 -0.00002 -0.00001 -0.00004 0.00000 0.00004 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00006 -0.00002 -0.00006 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00002 0.00002 -0.00002 -0.00002 -0.00003 -0.00004 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00003 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="171">-0.00017 -0.00027 -0.00021 -0.00025 -0.00019 -0.00056 -0.00014 -0.00074 0.00041 0.00000 0.00011 -0.00010 -0.00001 0.00012 0.00010 -0.00002 0.00005 0.00004 0.00002 0.00002 0.00014 0.00003 -0.00001 0.00008 0.00005 -0.00002 0.00006 0.00000 -0.00004 0.00000 0.00013 0.00001 0.00006 -0.00001 -0.00008 0.00012 -0.00023 0.00001 0.00010 -0.00003 0.00004 -0.00003 -0.00003 0.00002 0.00000 -0.00015 0.00008 0.00007 -0.00025 0.00016 0.00008 -0.00008 0.00016 -0.00006 -0.00004 -0.00010 0.00014 0.00013 -0.00022 0.00009 -0.00010 -0.00009 0.00020 -0.00006 0.00011 -0.00003 0.00000 -0.00002 0.00002 -0.00005 0.00002 0.00003 0.00001 -0.00002 0.00001 0.00017 -0.00015 -0.00002 -0.00009 0.00004 0.00005 0.00010 0.00003 -0.00013 0.00007 0.00004 -0.00013 0.00079 -0.00036 -0.00052 0.00020 -0.00016 0.00009 -0.00119 -0.00178 0.00034 -0.00025 0.00014 0.00055 -0.00153 -0.00112 -0.00102 -0.00063 0.00066 0.00105 -0.00055 0.00006 0.00007 0.00068 0.00118 0.00087 0.00097 0.00066 0.00021 0.00018 0.00008 0.00005 0.00009 -0.00045 -0.00032 -0.00087 -0.00024 -0.00054 0.00018 -0.00011 0.00046 0.00019 0.00006 -0.00021 -0.00050 -0.00112 -0.00011 -0.00073 0.00017 0.00026 0.00072 0.00081 0.00011 0.00008 0.00037 0.00034 0.00010 0.00018 0.00039 0.00047 0.00000 0.00002 0.00062 0.00064 -0.00020 0.00012 -0.00029 0.00003 -0.00026 -0.00023 -0.00023 -0.00020 0.00007 -0.00025 -0.00001 -0.00033 0.00021 0.00017 0.00019 0.00015 -0.00542 -0.00494 -0.00543 -0.00605 -0.00558 -0.00607</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="171">0.00002 -0.00008 0.00009 -0.00004 0.00010 -0.00006 -0.00009 -0.00018 0.00010 0.00001 0.00004 -0.00027 0.00005 -0.00005 0.00012 -0.00006 -0.00001 0.00002 -0.00007 0.00005 0.00004 0.00005 -0.00001 0.00005 0.00004 0.00001 0.00007 0.00002 -0.00002 0.00001 0.00003 0.00004 0.00004 -0.00006 0.00011 -0.00008 -0.00009 0.00031 -0.00028 0.00019 -0.00004 -0.00018 0.00020 -0.00011 -0.00010 0.00022 -0.00012 -0.00010 -0.00002 -0.00009 0.00012 -0.00021 0.00020 0.00001 -0.00005 -0.00008 0.00012 0.00008 -0.00024 0.00017 -0.00006 0.00001 0.00008 -0.00005 0.00000 0.00005 -0.00007 0.00004 0.00003 -0.00013 0.00008 0.00006 -0.00005 0.00002 0.00003 0.00001 0.00000 -0.00001 -0.00008 -0.00004 0.00012 -0.00003 -0.00005 0.00007 -0.00005 -0.00003 0.00011 -0.00010 0.00003 0.00000 -0.00011 0.00024 -0.00008 0.00137 0.00092 0.00211 0.00167 -0.00048 -0.00090 -0.00125 -0.00167 -0.00004 0.00021 0.00076 0.00100 -0.00081 -0.00195 -0.00034 -0.00148 0.00043 0.00047 0.00056 0.00060 0.00049 0.00033 0.00040 0.00024 -0.00017 -0.00053 0.00025 -0.00012 0.00012 -0.00045 -0.00030 -0.00087 0.00003 -0.00025 -0.00022 -0.00050 0.00003 0.00004 0.00026 0.00027 -0.00006 -0.00008 0.00031 0.00028 0.00010 -0.00001 0.00037 0.00026 0.00016 -0.00005 0.00072 0.00051 -0.00017 -0.00005 -0.00018 -0.00006 -0.00005 -0.00008 -0.00002 -0.00006 -0.00017 -0.00001 -0.00006 0.00010 -0.00001 0.00003 0.00020 0.00024 0.00021 0.00004 0.00009 -0.00007 0.00556 0.00540 0.00532 0.00673 0.00657 0.00649</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="171">-0.00015 -0.00035 -0.00011 -0.00029 -0.00008 -0.00062 -0.00023 -0.00093 0.00050 0.00001 0.00015 -0.00037 0.00004 0.00007 0.00022 -0.00008 0.00003 0.00007 -0.00005 0.00006 0.00018 0.00007 -0.00003 0.00013 0.00009 0.00000 0.00012 0.00003 -0.00006 0.00001 0.00016 0.00005 0.00010 -0.00007 0.00003 0.00004 -0.00032 0.00032 -0.00019 0.00016 0.00001 -0.00021 0.00018 -0.00008 -0.00010 0.00008 -0.00004 -0.00003 -0.00027 0.00007 0.00020 -0.00028 0.00036 -0.00005 -0.00009 -0.00017 0.00026 0.00021 -0.00046 0.00026 -0.00016 -0.00009 0.00028 -0.00011 0.00011 0.00002 -0.00007 0.00002 0.00005 -0.00018 0.00009 0.00009 -0.00004 0.00001 0.00004 0.00018 -0.00015 -0.00003 -0.00016 0.00000 0.00016 0.00007 -0.00002 -0.00005 0.00002 0.00002 -0.00002 0.00069 -0.00032 -0.00052 0.00009 0.00008 0.00002 0.00018 -0.00086 0.00245 0.00141 -0.00034 -0.00034 -0.00279 -0.00279 -0.00106 -0.00042 0.00142 0.00205 -0.00136 -0.00188 -0.00028 -0.00080 0.00161 0.00134 0.00153 0.00126 0.00070 0.00051 0.00048 0.00029 -0.00007 -0.00099 -0.00007 -0.00099 -0.00012 -0.00098 -0.00012 -0.00098 0.00049 -0.00006 -0.00016 -0.00071 -0.00048 -0.00108 0.00014 -0.00046 0.00011 0.00018 0.00103 0.00109 0.00020 0.00006 0.00074 0.00060 0.00026 0.00013 0.00111 0.00098 -0.00017 -0.00003 0.00044 0.00058 -0.00024 0.00003 -0.00031 -0.00003 -0.00043 -0.00023 -0.00030 -0.00010 0.00006 -0.00022 0.00019 -0.00009 0.00042 0.00022 0.00028 0.00008 0.00014 0.00045 -0.00011 0.00068 0.00099 0.00042</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="171">2.37465 2.44558 2.44485 2.44445 2.44476 2.65500 2.69688 2.69261 2.66637 1.93523 2.78677 2.78712 2.68759 2.68988 2.69440 2.68899 2.65130 2.06622 2.65049 2.06612 2.65056 2.06532 2.65245 2.06447 2.66988 2.06541 2.67181 2.06558 2.67160 2.06546 2.67002 2.06552 2.87639 2.08717 2.08288 2.08583 2.04634 2.04764 2.18559 2.12006 2.04165 2.12052 2.16392 2.05941 2.05986 2.16462 2.05929 2.05927 2.08899 2.10615 2.08766 2.10004 2.09556 2.08609 2.10064 2.09059 2.09195 2.09929 2.09541 2.08815 2.09818 2.09448 2.08971 2.10002 2.09129 2.09156 2.07979 2.12191 2.08145 2.08159 2.11867 2.08276 2.08171 2.11840 2.08286 2.08159 2.11957 2.08194 2.08154 2.08348 2.11811 2.08254 2.08290 2.11772 2.12562 2.16997 1.98732 1.90326 1.90048 1.98572 1.87237 1.89493 1.90382 1.26521 -1.92249 -1.78996 1.30552 0.54371 -2.56806 -2.69189 0.47953 -2.63313 0.44949 0.60254 -2.59802 0.02211 -3.09536 -3.07129 0.09442 -0.01370 3.11703 3.12586 -0.02659 -0.02793 3.12048 3.11214 -0.02263 -3.13176 0.00982 -0.01967 3.12191 3.13415 0.03607 0.02236 -3.07572 3.09662 -0.01711 0.01367 -3.10005 -3.09415 0.07474 -0.01105 -3.12535 0.00089 -3.13157 -3.14070 0.01003 -0.00754 -3.12971 3.10630 -0.01587 -0.00621 -3.12490 3.09199 -0.02670 0.00238 -3.12499 3.11667 -0.01070 -3.13701 0.01567 -0.00433 -3.13484 -3.13592 -0.00128 -0.01334 3.12129 3.13969 -0.01300 -0.02433 3.10616 3.13851 0.00388 -0.01699 3.13156 -1.19551 0.84235 2.96971 1.92126 -2.32407 -0.19671</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">0.000334 0.000050 0.007258 0.002032</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">-9.581901e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="36">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 2 3 4 5 6 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">22 8 9 8 9 7 10 11 22 28 20 21 12 14 13 15 16 24 17 25 18 26 19 27 20 29 21 30 20 31 21 32 23 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.2567 1.2943 1.2938 1.2937 1.2938 1.4053 1.4273 1.4254 1.4107 1.0241 1.4746 1.4751 1.4222 1.4234 1.4257 1.423 1.403 1.0934 1.4026 1.0933 1.4025 1.0929 1.4036 1.0924 1.4128 1.093 1.4138 1.093 1.4138 1.093 1.4128 1.093 1.5221 1.1045 1.1022 1.1038</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0003|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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="57">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">7 7 10 6 6 22 2 2 4 3 3 5 6 6 12 6 6 13 10 10 16 11 11 17 10 10 18 11 11 19 12 12 20 13 13 21 14 14 20 15 15 21 8 8 16 9 9 17 1 1 7 22 22 22 33 33 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">6 6 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">10 11 11 22 28 28 4 20 20 5 21 21 12 14 14 13 15 15 16 24 24 17 25 25 18 26 26 19 27 27 20 29 29 21 30 30 20 31 31 21 32 32 16 18 18 17 19 19 7 23 23 33 34 35 34 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="57">117.2649 117.303 125.2359 121.4613 116.9777 121.5092 123.9732 118.0003 118.0265 124.019 117.9913 117.9897 119.706 120.6693 119.6028 120.3396 120.0458 119.5272 120.3629 119.7922 119.8449 120.2686 120.0842 119.6272 120.2258 120.0099 119.7158 120.3283 119.8158 119.8367 119.1676 121.5751 119.2553 119.2766 121.3858 119.3282 119.2752 121.3749 119.3369 119.2556 121.451 119.2885 119.2729 119.3747 121.3495 119.3169 119.3424 121.3394 121.7878 124.3294 113.8665 109.0093 108.9082 113.8029 107.2738 108.567 109.0798</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-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="77">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">10 10 11 11 7 7 11 11 7 7 10 10 6 6 28 28 2 2 4 4 3 3 5 5 6 6 14 14 6 6 12 12 6 6 15 15 6 6 13 13 10 10 24 24 11 11 25 25 10 10 26 26 11 11 27 27 12 12 29 29 13 13 30 30 14 14 31 31 15 15 32 32 1 1 1 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">7 7 7 7 10 10 10 10 11 11 11 11 22 22 22 22 20 20 20 20 21 21 21 21 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="77">22 28 22 28 12 14 12 14 13 15 13 15 1 23 1 23 16 18 16 18 17 19 17 19 16 24 16 24 18 26 18 26 17 25 17 25 19 27 19 27 20 29 20 29 21 30 21 30 20 31 20 31 21 32 21 32 8 18 8 18 9 19 9 19 8 16 8 16 9 17 9 17 33 34 35 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="77">72.481 -110.1011 -102.6978 74.7201 31.1719 -147.1192 -154.0743 27.6346 -150.8065 25.7785 34.4415 -148.9735 1.345 -177.2432 -175.9559 5.456 -0.8774 178.5158 179.0111 -1.5957 -1.6404 178.7614 178.285 -1.3132 -179.4324 0.6195 -1.123 178.929 179.5806 2.123 1.2878 -176.1698 177.3952 -0.9768 0.7925 -177.5794 -177.2545 4.3444 -0.6417 -179.0428 0.0444 -179.4362 -180.0076 0.5118 -0.4436 -179.323 177.9358 -0.9436 -0.3709 -179.0511 177.0943 -1.5859 0.1464 -179.0471 178.5471 -0.6463 -179.7235 0.8957 -0.2307 -179.6115 -179.6501 -0.0602 -0.7474 178.8425 179.8876 -0.7321 -1.405 177.9753 179.7995 0.2097 -0.9894 179.4208 -68.5056 48.2372 170.1583 110.0412 -133.216</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.037015"
                                 y3="-2.845217"
                                 z3="-0.889596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.516121"
                                 y3="2.14705"
                                 z3="0.194759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.878035"
                                 y3="2.564991"
                                 z3="-1.413614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.273152"
                                 y3="1.291848"
                                 z3="-1.778272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.937388"
                                 y3="0.764476"
                                 z3="-0.852602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.069246"
                                 y3="-0.763451"
                                 z3="1.064921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.015008"
                                 y3="-2.151109"
                                 z3="1.296506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-4.903927"
                                 y3="1.49476"
                                 z3="-0.634399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="4.922297"
                                 y3="1.436608"
                                 z3="-0.94926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.201994"
                                 y3="-0.208602"
                                 z3="0.567801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.277811"
                                 y3="-0.276342"
                                 z3="0.447608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.937054"
                                 y3="0.556454"
                                 z3="1.488458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.281039"
                                 y3="1.026442"
                                 z3="-0.101695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.662465"
                                 y3="-0.421232"
                                 z3="-0.74024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.479762"
                                 y3="-1.013612"
                                 z3="0.526321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.150614"
                                 y3="1.116389"
                                 z3="1.091599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.470291"
                                 y3="1.583743"
                                 z3="-0.554756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.876255"
                                 y3="0.137273"
                                 z3="-1.136701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.666533"
                                 y3="-0.453559"
                                 z3="0.06863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.611092"
                                 y3="0.901972"
                                 z3="-0.216924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.663642"
                                 y3="0.845306"
                                 z3="-0.468813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.064326"
                                 y3="-3.144286"
                                 z3="0.286072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.149741"
                                 y3="-4.537947"
                                 z3="0.827892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.559177"
                                 y3="0.712744"
                                 z3="2.50121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.360269"
                                 y3="1.606841"
                                 z3="-0.172104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.074498"
                                 y3="-1.033806"
                                 z3="-1.440663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.491252"
                                 y3="-2.020828"
                                 z3="0.940166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.039088"
                                 y3="-2.367105"
                                 z3="2.297017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.746713"
                                 y3="1.719077"
                                 z3="1.787553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.489297"
                                 y3="2.594007"
                                 z3="-0.982234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.260081"
                                 y3="-0.014992"
                                 z3="-2.153176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.607972"
                                 y3="-1.014186"
                                 z3="0.120738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.075976"
                                 y3="-4.715512"
                                 z3="1.3936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.147049"
                                 y3="-5.262697"
                                 z3="-0.007248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.697513"
                                 y3="-4.801503"
                                 z3="1.475947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a34" order="S"/>
                           <bond atomRefs2="a23 a33" order="S"/>
                           <bond atomRefs2="a23 a35" order="S"/>
                        </bondArray>
                        <formula concise="C14H12N4O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">304.1735999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H12N4O5/c1-10(19)15-16(11-2-6-13(7-3-11)17(20)21)12-4-8-14(9-5-12)18(22)23/h2-9,15H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,12,14,13,15,16,18,17,19,22,10,11,20,21,7,6,8,9,1,2,4,3,5/E:(2,3,4,5)(6,7,8,9)(11,12)(13,14)(17,18)(20,21,22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1,22.1,23.1/rA:35O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s6;s2s4;s3s5;s6;s6;s10;s11;s10;s11;s12;s13;s14;s15;s8s16s18;s9s17s19;s1s7;s22;s12;s13;s14;s15;s7;s16;s17;s18;s19;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 7.491272 0.000000 7.328210 10.526159 0.000000 6.732175 2.164083 10.237210 0.000000 6.980311 11.584099 2.163057 11.261048 0.000000 2.857478 6.358028 6.351859 6.391339 6.359760 0.000000 2.293755 7.067550 7.316298 6.996877 6.967806 1.409370 0.000000 6.525899 1.219740 9.871137 1.218994 10.868074 5.720110 6.397053 0.000000 6.552279 10.524926 1.220996 10.230122 1.221276 5.696428 6.503242 9.831439 0.000000 3.230003 4.929498 6.970335 4.932518 7.344059 1.473444 2.390247 4.248651 6.520363 0.000000 3.180566 7.217636 4.949640 7.094285 4.948283 1.441867 2.430383 6.520846 4.262360 2.483640 0.000000 4.564718 4.124727 7.674743 4.726720 8.217705 2.438601 3.325959 3.766865 7.332655 1.404718 3.480269 0.000000 4.165069 6.895291 4.126336 6.770434 4.723777 2.456248 3.705608 6.225504 3.761032 2.852895 1.413857 3.620165 0.000000 2.922345 4.724506 7.221433 4.129069 7.692613 2.524786 3.139255 3.766869 6.845024 1.402931 3.174460 2.449156 3.341813 0.000000 3.419615 8.604293 4.724559 8.410349 4.125312 2.482591 2.847975 7.884039 3.761236 3.768964 1.412250 4.785298 2.448093 4.371857 0.000000 5.414236 2.731704 8.534269 3.573809 9.300298 3.728540 4.533272 2.489245 8.333039 2.413936 4.686723 1.394185 4.590380 2.816824 6.046286 0.000000 5.100430 8.041260 2.738196 7.844941 3.575007 3.727961 4.853143 7.375185 2.487894 4.237725 2.426244 4.965354 1.389305 4.597173 2.813373 5.875668 0.000000 4.125238 3.575036 8.130160 2.736745 8.840498 3.786082 4.398173 2.491291 7.908275 2.414147 4.465129 2.819445 4.375495 1.393698 5.725129 2.449339 5.569245 0.000000 4.511595 9.544643 3.574413 9.293840 2.736615 3.745544 4.235930 8.817198 2.487122 4.900177 2.425082 5.868239 2.812471 5.390133 1.389808 7.069986 2.443400 6.679070 0.000000 5.221871 2.312755 8.732868 2.313494 9.570604 4.238118 4.954149 1.482264 8.581426 2.766391 5.072613 2.414563 4.895071 2.412856 6.428093 1.403655 6.128798 1.403830 7.408295 0.000000 5.243270 9.295317 2.307535 9.043250 2.307325 4.226124 5.062343 8.593745 1.471285 5.085244 2.791077 5.939877 2.417516 5.481351 2.418148 6.995889 1.405974 6.611931 1.405668 7.279314 0.000000 1.213418 7.597937 7.740265 7.146514 7.252280 2.508550 1.417678 6.766813 6.883098 3.160997 3.170572 4.318370 4.399471 3.319998 3.327142 5.322349 5.430058 4.549710 4.605063 5.404143 5.512208 0.000000 2.414085 8.595817 8.986357 8.187059 8.245780 3.788266 2.436134 7.818832 8.036115 4.462971 4.510410 5.439095 5.820111 4.657759 4.407513 6.406738 6.800836 5.757707 5.641157 6.531869 6.723299 1.497717 0.000000 5.145253 4.799412 7.758503 5.695870 8.212747 2.625612 3.469499 4.650908 7.378294 2.171297 3.639241 1.092192 3.865275 3.435632 4.815965 2.163933 5.131684 3.911554 5.880965 3.410926 6.009696 4.692344 5.688256 0.000000 4.526969 5.912561 4.782218 5.866381 5.681277 2.689463 4.052140 5.285645 4.630880 2.506782 2.184560 3.022991 1.090705 2.920156 3.441921 3.763481 2.144563 3.683092 3.903150 4.033678 3.402976 4.792016 6.246481 3.410321 0.000000 2.158994 5.702672 6.955913 4.811584 7.262656 2.767525 3.140538 4.659210 6.504304 2.175119 3.110093 3.442772 3.403823 1.100702 4.062290 3.917390 4.494655 2.170287 5.009194 3.417467 5.188981 2.907952 4.275573 4.338630 3.262026 0.000000 3.227968 9.057862 5.680383 8.868466 4.779936 2.731789 2.534816 8.338302 4.629662 4.130724 2.181349 5.152951 3.440341 4.757713 1.088983 6.457222 3.902328 6.146618 2.144106 6.864417 3.402123 2.867224 3.650115 5.129839 4.351806 4.399674 0.000000 3.222281 7.402363 7.891290 7.575707 7.446151 2.025217 1.023844 6.868323 7.044281 3.000279 3.086394 3.578162 4.360357 3.955592 3.363319 4.823832 5.480766 5.109975 4.728530 5.455820 5.628464 2.156049 2.623571 3.440616 4.695561 4.101221 2.891984 0.000000 6.462334 2.418875 9.238470 3.902262 10.082832 4.609413 5.398619 2.693569 9.095145 3.417504 5.569829 2.171639 5.415468 3.913406 6.915727 1.096777 6.644988 3.436723 7.913991 2.168866 7.795385 6.282254 7.280763 2.511439 4.551940 5.014028 7.322374 5.541022 0.000000 5.997999 8.103814 2.427550 7.911062 3.905550 4.617360 5.829265 7.482586 2.694466 4.887009 3.427980 5.463380 2.166217 5.136862 3.910338 6.188112 1.097147 5.903266 3.431888 6.376788 2.168097 6.407620 7.817023 5.662480 2.482653 5.106057 4.999233 6.462109 6.879320 0.000000 4.471573 3.908573 8.569259 2.429164 9.321615 4.690497 5.195556 2.699679 8.396896 3.417151 5.236874 3.916433 5.090671 2.171128 6.412702 3.438106 6.160200 1.097146 7.287437 2.170968 7.177404 5.094631 6.246447 5.008591 4.434177 2.514444 6.831543 5.975906 4.332799 6.421318 0.000000 5.094051 10.606420 3.903547 10.322821 2.424536 4.642670 4.903771 9.866168 2.692599 5.882562 3.426548 6.868401 3.909236 6.356985 2.166512 8.104170 3.431502 7.675980 1.096962 8.446223 2.167266 5.137609 5.962616 6.832471 4.999852 5.893117 2.483001 5.306764 8.947053 4.327169 8.250778 0.000000 3.128966 8.261166 9.815112 7.985326 9.179486 4.127754 2.776913 7.571887 8.906001 4.583673 5.112870 5.342666 6.384470 4.830951 5.205719 6.197289 7.486836 5.761332 6.512387 6.369986 7.540243 2.172281 1.099757 5.561137 6.669811 4.646290 4.493555 2.721454 6.977963 8.472593 6.280511 6.901250 0.000000 2.575821 9.152710 9.407552 8.507380 8.605917 4.630286 3.376269 8.287607 8.453777 5.194946 5.205848 6.269272 6.449932 5.125773 5.023898 7.135938 7.350100 6.154990 6.138157 7.074369 7.214022 2.140221 1.105771 6.632674 6.890218 4.560522 4.285783 3.702127 8.057547 8.344382 6.467950 6.377809 1.767680 0.000000 3.156324 9.409202 8.949389 9.130592 7.991155 4.107253 2.750359 8.687498 7.914825 5.052484 4.676677 5.970662 6.065839 5.446811 4.292589 7.069459 6.930935 6.632440 5.449792 7.345714 6.668318 2.177744 1.098761 6.045720 6.625457 5.083520 3.352121 2.672645 7.897228 7.996669 7.193314 5.609996 1.777481 1.768008 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3850313 0.1324061 0.1075798</array>
                  </module>
               </module>
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                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-45.1697 25.4052 19.7645 -2.8333 2.7256 -6.1227</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-40.7423 -69.3427 46.6340 -4.0070 -141.3413 97.5775 -9.4583 -7.5336 55.4491 4.5587</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11146.0948 -2428.6778 -761.4966 119.9927 260.5551 39.9893 166.9160 93.2832 259.3792 -2140.7984 -1665.9342 -580.0223 242.4743 100.3915 10.9608</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>
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                                 z3="-0.419736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 x3="-6.039493"
                                 y3="1.153475"
                                 z3="0.183223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a3"
                                 x3="5.234676"
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                                 z3="-1.258053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.20908"
                                 y3="2.031923"
                                 z3="-1.755619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O"
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                                 x3="6.108776"
                                 y3="0.482568"
                                 z3="-1.213224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.077575"
                                 y3="-0.74607"
                                 z3="0.614139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.107153"
                                 y3="-1.936393"
                                 z3="1.36054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="N"
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                                 x3="-5.075676"
                                 y3="1.367089"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="5.132108"
                                 y3="1.317979"
                                 z3="-1.064879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-1.204513"
                                 y3="-0.207671"
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                           <atom elementType="C"
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                                 y3="-0.233515"
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                              <property dictRef="g:atomicType">
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                           </atom>
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                                 y3="-0.4037"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="1.500712"
                                 y3="1.168384"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.412182"
                                 y3="0.492851"
                                 z3="-0.928997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.424062"
                                 y3="-1.112937"
                                 z3="-0.054484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="-3.564009"
                                 y3="0.109309"
                                 z3="0.876058">
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                           </atom>
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                                 y3="-0.607306"
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.744348"
                                 y3="0.82159"
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                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.821662"
                                 y3="0.784067"
                                 z3="-0.648327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.251751"
                                 y3="-3.17425"
                                 z3="0.786938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.221307"
                                 y3="-4.338824"
                                 z3="1.766494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.142988"
                                 y3="-0.956565"
                                 z3="2.115092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.673155"
                                 y3="1.856104"
                                 z3="0.15454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.594746"
                                 y3="0.593032"
                                 z3="-1.647435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.290237"
                                 y3="-2.189378"
                                 z3="0.074758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.439662"
                                 y3="-1.870635"
                                 z3="2.326896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.413624"
                                 y3="-0.021815"
                                 z3="1.550996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.902914"
                                 y3="2.748517"
                                 z3="-0.583148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.862351"
                                 y3="1.538069"
                                 z3="-2.178962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.523387"
                                 y3="-1.267512"
                                 z3="-0.63303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.256396"
                                 y3="-4.669401"
                                 z3="1.964663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.308653"
                                 y3="-5.184789"
                                 z3="1.299253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.261298"
                                 y3="-4.098343"
                                 z3="2.729577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a33" order="S"/>
                           <bond atomRefs2="a23 a35" order="S"/>
                           <bond atomRefs2="a23 a34" order="S"/>
                        </bondArray>
                        <formula concise="C14H12N4O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">304.1735999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H12N4O5/c1-10(19)15-16(11-2-6-13(7-3-11)17(20)21)12-4-8-14(9-5-12)18(22)23/h2-9,15H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,12,14,13,15,16,18,17,19,22,10,11,20,21,7,6,8,9,1,2,4,3,5/E:(2,3,4,5)(6,7,8,9)(11,12)(13,14)(17,18)(20,21,22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1,22.1,23.1/rA:35O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s6;s2s4;s3s5;s6;s6;s10;s11;s10;s11;s12;s13;s14;s15;s8s16s18;s9s17s19;s1s7;s22;s12;s13;s14;s15;s7;s16;s17;s18;s19;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 7.046627 0.000000 8.307513 11.456740 0.000000 7.159573 2.284812 10.470654 0.000000 7.719067 12.246658 2.284890 11.436282 0.000000 2.809321 6.419695 6.422721 6.425085 6.420607 0.000000 2.331769 6.979585 7.325674 7.329413 6.963844 1.405296 0.000000 6.457916 1.294331 10.400561 1.293701 11.233309 5.712203 6.467807 0.000000 7.362901 11.242308 1.293817 10.388792 1.293754 5.712066 6.459393 10.216173 0.000000 3.205462 5.024112 7.191123 5.024672 7.498532 1.427250 2.418584 4.285028 6.657551 0.000000 3.635628 7.493451 5.026555 7.173179 5.026381 1.425360 2.417456 6.646132 4.287711 2.533002 0.000000 3.702575 4.177032 8.464171 4.802722 8.783903 2.464025 2.854957 3.774380 7.948886 1.422190 3.767813 0.000000 4.922035 7.543498 4.178305 6.979489 4.804482 2.473306 3.679780 6.608043 3.776444 3.053161 1.425701 4.286680 0.000000 3.887087 4.804734 6.978564 4.179531 7.526334 2.477008 3.667639 3.776397 6.597501 1.423387 3.030392 2.459396 3.119795 0.000000 3.724528 8.764981 4.804518 8.429048 4.179167 2.467316 2.836977 7.921859 3.776740 3.755861 1.422994 4.930226 2.461145 4.249716 0.000000 4.686346 2.774586 9.388337 3.650812 9.902888 3.749855 4.230490 2.491548 8.991694 2.451159 4.953748 1.402992 5.254584 2.834729 6.181972 0.000000 5.966104 8.821661 2.776237 8.069025 3.652113 3.754440 4.822524 7.829055 2.493373 4.436580 2.452722 5.689272 1.402607 4.349076 2.834173 6.632478 0.000000 4.834750 3.652909 8.069545 2.777641 8.802784 3.757108 4.816930 2.493697 7.818233 2.450108 4.416121 2.832209 4.350714 1.402520 5.652066 2.464358 5.521112 0.000000 5.024452 9.889164 3.651578 9.354559 2.776143 3.751377 4.214434 8.968665 2.492871 4.948357 2.451984 6.190174 2.834581 5.222142 1.403628 7.390957 2.464284 6.598529 0.000000 5.169155 2.375266 9.198994 2.375064 9.898382 4.237599 5.029969 1.474612 8.920593 2.810426 5.199775 2.428251 5.264587 2.430043 6.470543 1.412789 6.545757 1.413785 7.552496 0.000000 5.996283 9.903046 2.375131 9.183547 2.375058 4.237136 5.023348 8.916421 1.475075 5.208764 2.812638 6.494827 2.430145 5.249447 2.429930 7.571472 1.413796 6.530551 1.412831 7.572770 0.000000 1.256687 7.252009 8.218640 7.625217 7.604556 2.456496 1.410717 6.780112 7.252260 3.154801 3.396529 3.465364 4.755210 4.211729 3.480945 4.664842 5.832272 5.244655 4.849453 5.423461 5.858408 0.000000 2.460357 8.156188 9.325676 8.824374 8.496734 3.784856 2.458528 7.872768 8.287046 4.495068 4.674622 4.486055 6.046077 5.659411 4.551954 5.634928 7.060845 6.609691 5.831543 6.590875 6.958518 1.522068 0.000000 3.768370 4.833957 8.854868 5.771861 9.013346 2.688507 2.567595 4.654799 8.259103 2.182485 4.050019 1.093358 4.736320 3.449835 5.058602 2.165777 6.112203 3.925538 6.366021 3.421661 6.800245 3.202952 3.905644 0.000000 5.312038 6.749382 4.831787 6.187108 5.770906 2.708737 4.019680 5.825951 4.653904 2.793537 2.188756 3.870010 1.093310 2.716826 3.453197 4.639552 2.163054 3.726900 3.927492 4.562888 3.421543 5.153624 6.463404 4.436838 0.000000 4.055116 5.771540 6.175301 4.834686 6.718478 2.712919 3.992313 4.654576 5.801876 2.185516 2.757044 3.449977 2.703433 1.092882 3.815891 3.926644 3.711528 2.163574 4.588774 3.421432 4.532038 4.498470 6.009790 4.353724 2.539693 0.000000 3.115400 8.976126 5.772254 8.798262 4.835229 2.696283 2.546192 8.211943 4.655809 4.023416 2.182673 5.044218 3.451216 4.680788 1.092400 6.340208 3.926401 6.054044 2.165469 6.756218 3.421913 2.817601 3.713481 5.033515 4.357436 4.362440 0.000000 3.250411 7.464585 7.467906 7.987814 7.085822 2.080695 1.024076 7.055972 6.609875 3.099570 2.862997 3.307015 3.994953 4.429021 3.191069 4.696221 5.055796 5.544512 4.446844 5.640610 5.228510 2.132823 2.615891 2.747811 4.319981 4.789047 2.932294 0.000000 5.392053 2.428078 10.383574 3.972945 10.891107 4.644687 4.913176 2.688639 9.987935 3.452046 5.910106 2.183763 6.238951 3.927327 7.107887 1.092968 7.621973 3.444591 8.350034 2.167900 8.561915 5.276629 6.021505 2.519474 5.599285 5.019146 7.198566 5.251147 0.000000 6.961577 9.115817 2.432435 8.227553 3.976062 4.650610 5.791596 8.097607 2.692176 5.135840 3.453029 6.330759 2.181496 4.881362 3.926781 7.135531 1.093041 5.882143 3.444921 6.925525 2.169657 6.848957 8.093947 6.816836 2.512451 4.244107 5.019066 5.989368 8.109318 0.000000 5.603378 3.977695 8.217248 2.435209 9.084485 4.654231 5.780822 2.693317 8.074713 3.450275 5.108517 3.924644 4.873579 2.181258 6.283900 3.444826 5.871166 1.092987 7.089117 2.169695 6.898361 6.149613 7.555105 5.017926 4.248080 2.513493 6.747020 6.544105 4.330389 6.103285 0.000000 5.495303 10.867469 3.975109 10.337668 2.431639 4.646781 4.891303 9.954072 2.691059 5.898203 3.452184 7.109095 3.927193 6.198181 2.183065 8.341400 3.444806 7.577536 1.092998 8.532949 2.168324 5.334219 6.140259 7.217300 5.020113 5.539488 2.517490 5.079540 9.283959 4.330925 8.050485 0.000000 2.843280 7.743219 10.259869 8.623917 9.533495 4.358431 3.113449 7.608075 9.264979 4.765049 5.443015 4.459169 6.759930 5.919999 5.501924 5.417214 7.878287 6.674586 6.828731 6.450525 7.896499 2.152168 1.104519 3.820187 7.041444 6.417027 4.722379 3.292555 5.633761 8.877878 7.634226 7.192131 0.000000 2.724010 9.039805 9.555221 9.584286 8.489577 4.497222 3.255217 8.702458 8.434502 5.298569 5.183144 5.445298 6.601147 6.337347 4.784093 6.572981 7.485975 7.331330 5.944245 7.426973 7.194550 2.149136 1.102192 4.955201 7.142647 6.548459 3.794543 3.472295 7.001398 8.556341 8.206709 6.069824 1.777012 0.000000 3.365158 8.588683 9.241866 9.360671 8.409722 3.968194 2.563602 8.354754 8.213357 4.819236 4.766059 4.751167 6.077863 6.104487 4.619653 5.981040 7.040804 7.105989 5.826898 7.043850 6.922742 2.211564 1.103751 4.003617 6.500453 6.473025 3.848221 2.270825 6.313638 8.051818 8.100622 6.122592 1.792929 1.796785 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3881463 0.1246383 0.0990368</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= 242 242 242 242 242 MxSgAt= 35 MxSgA2= 35.</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 13203 NPrTT= 69154 LenC2= 10887 LenP2D= 34755.</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= 254 RedAO= T EigKep= 4.50D-04 NBF= 254</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254</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= 241 241 241 241 241 MxSgAt= 35 MxSgA2= 35.</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">-1133.58728665812</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1133.67239742657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.085110768451</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1127.42410146466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">6.248295961911</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1133.77596166165</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-6.351860196985</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.02002354362</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.244061881971</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.01078472291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.009238820704</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.14079049228</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.130005769367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.20318659074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.062396098461</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.20399749164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000810900902</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.20986173492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005864243279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.21004329010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000181555180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.21005749000</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014199902</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.21006353055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006040547</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.21007352037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009989818</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.21008363186</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010111486</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.21008689292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003261066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.21013787580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000050982883</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.21013982934</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001953536</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.21013587816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003951180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.21014051715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004638986</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.21014092416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000407009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.21014093810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013941</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.21014093873</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000628</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.21014093874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.21014093884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.21014093884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1134.21014094</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">26</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.130590837194e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.304943108158e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.212855717603e+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">IVT=      215216 IEndB=      215216 NGot=   402653184 MDV=   402519379</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402519379 LenY=   402454422</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">Fock matrices will be formed incrementally for  20 cycles.</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">-7.40380723e-01 -2.25552865e+00 2.28721089e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="35">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="35">8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002956987 0.012076097 -0.066397319</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.047251504 0.051390938 0.066749376</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005392222 0.090566875 -0.036989057</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027706344 -0.017205484 -0.091181161</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.080402502 -0.055249518 0.008416877</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000329348 0.003133038 -0.028856766</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003330097 -0.007063259 0.015632692</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.060825253 -0.027426172 0.020139492</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.061783125 -0.029101315 0.023734055</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011433010 0.000435927 0.017253787</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011769921 -0.003216201 0.013035685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001997941 -0.000407782 0.002522250</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006150359 0.001817134 0.000136912</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009496031 -0.007577822 -0.011173914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002994866 -0.005099172 0.002623944</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013407183 0.009578069 0.007249152</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006035964 0.011122073 -0.007054638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009720773 0.001171868 -0.011019850</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013616637 -0.002638634 -0.002214064</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009032249 -0.004323233 0.002973430</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008028008 -0.003652850 0.002866508</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000262777 0.001094546 0.061588947</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001543393 -0.021101281 -0.001737025</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001868904 -0.000409976 0.000122191</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001217491 0.000058463 0.000908083</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001527879 0.003761515 0.004416229</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001608758 -0.001977668 0.001670456</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000813987 -0.007551185 -0.002811612</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000161566 -0.000887647 -0.002483648</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000831148 -0.002314307 0.000859644</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000052195 0.000918328 0.002625190</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001581389 0.001908693 -0.000588954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002784171 0.002191351 0.003050022</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000171930 0.004137684 0.000217684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003135531 0.001840905 0.003715402</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.091181161</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.023984824</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.24874508798</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.24883337111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000088283126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.24883147465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001896458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.24883408418</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002609527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.24883406266</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000021516</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.24883437011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000307445</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.24883439238</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022270</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.24883439316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000778</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.24883439325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.24883439327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.24883439331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</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">-1134.24883439</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.129200158410e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.233712350150e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.177931561426e+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">IVT=      215216 IEndB=      215216 NGot=   402653184 MDV=   402519379</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402519379 LenY=   402454422</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">Fock matrices will be formed incrementally for  20 cycles.</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="254">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254</array>
                     <array dataType="xsd:string" dictRef="x:label" size="254">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="254">-18.803025 -18.803001 -18.800610 -18.800455 -18.775359 -14.214597 -14.212092 -14.117251 -14.102939 -10.046626 -10.003265 -10.000670 -9.985616 -9.982694 -9.954890 -9.954784 -9.952605 -9.952316 -9.951835 -9.951224 -9.950118 -9.948296 -9.939035 -1.111602 -1.108973 -1.011537 -0.965094 -0.956287 -0.953620 -0.849787 -0.835148 -0.813368 -0.765653 -0.740674 -0.727286 -0.723405 -0.705791 -0.675852 -0.639890 -0.607648 -0.598276 -0.590684 -0.571144 -0.560930 -0.541767 -0.532932 -0.498331 -0.492307 -0.472820 -0.471295 -0.469688 -0.465708 -0.459128 -0.444101 -0.438948 -0.433167 -0.430424 -0.429947 -0.422170 -0.419457 -0.410443 -0.397483 -0.391655 -0.389733 -0.379230 -0.371714 -0.357944 -0.351165 -0.348163 -0.323824 -0.283624 -0.279699 -0.276063 -0.273632 -0.268230 -0.265328 -0.260667 -0.258259 -0.245174 -0.241941 -0.239447 -0.220994 -0.147105 -0.136585 -0.085669 -0.075614 -0.070798 -0.068221 -0.040413 0.007099 0.039649 0.046809 0.049266 0.061286 0.070488 0.077517 0.084402 0.089832 0.103737 0.107938 0.112171 0.113083 0.123223 0.126966 0.132856 0.134347 0.138152 0.140019 0.144759 0.150386 0.161437 0.170066 0.175636 0.183952 0.192792 0.200584 0.204578 0.219238 0.227023 0.233936 0.243996 0.246020 0.251638 0.261634 0.268935 0.271536 0.283815 0.294116 0.295379 0.304570 0.307165 0.310800 0.314968 0.315289 0.320630 0.324243 0.327829 0.340938 0.344960 0.356839 0.358134 0.363907 0.365060 0.371206 0.373915 0.380051 0.388074 0.388707 0.396683 0.414237 0.416115 0.426310 0.434584 0.446512 0.455219 0.465942 0.471424 0.479145 0.495037 0.500894 0.519195 0.527170 0.530177 0.534418 0.548315 0.556062 0.562037 0.569284 0.582138 0.583310 0.591542 0.596346 0.607541 0.610725 0.611701 0.629644 0.635514 0.668279 0.675443 0.678694 0.679900 0.692932 0.701611 0.727747 0.731207 0.743476 0.779091 0.782750 0.794613 0.814515 0.829326 0.847539 0.851975 0.875966 0.878593 0.880313 0.882184 0.890336 0.896688 0.902106 0.917742 0.937702 0.947052 0.980851 0.993468 1.008197 1.025206 1.032633 1.039940 1.061381 1.065921 1.073323 1.106058 1.171379 1.188269 1.198345 1.222175 1.236286 1.300052 1.339364 1.350467 1.369271 1.391138 1.437917 1.443994 1.507538 1.540146 1.553792 1.691911 1.741204 1.746040 22.228036 22.282762 22.365501 22.509926 22.518356 22.531200 22.536053 22.571954 22.581302 22.585428 22.669909 22.688872 22.731588 22.734161 31.336977 31.346490 31.402112 31.506868 41.444998 41.448381 41.522656 41.552266 41.555259</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="254">29.116580 29.117239 29.116850 29.116985 29.117020 22.046846 22.046844 22.046685 22.046678 15.958284 15.956338 15.956363 15.954455 15.954440 15.953985 15.954437 15.954191 15.954224 15.954093 15.954203 15.954175 15.954071 15.955119 2.490827 2.490579 2.136802 2.445325 2.814987 2.815094 1.821939 1.573948 1.793513 1.836131 1.828043 1.645234 1.646500 1.625378 1.946043 1.950561 1.650283 1.540748 1.710517 1.946568 1.733867 1.328584 1.275816 2.408107 2.405191 1.668544 1.616506 1.681237 1.766664 1.770899 1.258917 1.356052 2.163817 1.393695 2.009015 1.198285 1.202982 1.540267 1.437467 1.598901 1.548304 1.859846 1.099099 1.473758 1.423629 1.417375 1.446606 1.719286 1.414574 1.643349 1.767985 2.119901 1.974914 2.377280 2.381975 2.344694 2.581508 2.581672 1.760380 2.366402 2.499764 1.408572 1.455523 1.932223 2.099432 1.985569 1.715381 2.029470 2.270176 2.212443 2.221045 1.936802 1.595556 2.188236 2.099762 1.308967 1.487552 1.590157 1.492552 1.401104 1.520111 1.434024 1.453640 1.850898 1.881048 1.504035 2.134681 2.176196 1.969551 1.451636 1.877693 2.248623 1.718173 1.914206 1.569869 1.448728 2.109178 1.836039 1.525100 1.596843 2.018293 1.402864 1.700862 1.908023 1.743957 1.796407 1.613903 1.544976 1.401820 1.416816 1.893558 1.699843 1.869617 1.709096 1.727111 1.758518 1.830652 1.776749 1.937665 2.448976 2.072230 2.216964 2.061329 2.236273 2.091490 2.133871 1.753515 1.996219 1.762202 2.200277 2.313834 2.311704 1.986131 2.346924 2.374121 1.963303 2.153446 2.112029 2.397768 2.531229 2.347018 2.223522 2.230261 2.165292 2.706247 3.136353 3.123287 2.334509 2.151437 2.617958 2.280809 2.023773 2.251164 2.307709 2.598557 2.489336 2.421104 2.477313 2.252426 2.379412 2.346228 2.326859 2.557405 2.540976 2.951020 2.436702 2.253687 2.397490 2.613320 2.479310 2.686413 2.844348 2.850653 2.719676 2.764017 2.619403 2.825308 2.694682 2.791945 2.851707 2.773531 2.831646 3.032526 2.891338 2.937177 2.799455 3.031382 2.894760 2.729845 2.780993 2.613683 2.528002 2.587447 2.663576 2.667122 3.272318 3.329717 3.748635 2.892286 3.991649 3.000617 3.022514 4.408068 4.856239 4.802097 5.080937 5.361484 5.358232 57.409129 57.409166 57.406096 57.410367 57.412465 57.407199 57.406257 57.387092 57.392870 57.392401 57.398815 57.400576 57.383375 57.383481 80.068061 80.066242 80.073018 80.066867 105.851935 105.851800 105.844683 105.838556 105.838505</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.129200158410D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT14985.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-11T07:54:52.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <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">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <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">15  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">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  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="254">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="254">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="254">1.13254 0.85914 0.97853 0.85321 1.02272 1.30904 1.04139 0.35748 0.43232 0.21499 1.13276 0.85883 0.99080 0.93017 1.08217 1.12432 1.07933 0.30474 0.39052 0.32158 1.13276 0.85883 0.99106 0.93032 1.35042 0.87633 1.05868 0.44912 0.18990 0.37492 1.13276 0.85883 0.99112 0.93017 1.35221 1.00527 0.92793 0.44890 0.32631 0.23840 1.13276 0.85883 0.99099 0.93021 1.07087 1.15004 1.06474 0.29903 0.33786 0.37777 1.15908 0.83112 0.80884 0.75378 0.97264 0.97197 1.13518 0.11085 0.17902 0.30839 1.15920 0.83115 0.82706 0.71750 1.21229 0.89188 0.97905 0.46237 0.11835 0.20247 1.15966 0.83047 0.89378 0.64595 0.99358 0.96656 0.94995 0.16634 0.25655 0.11582 1.15966 0.83047 0.89377 0.64557 0.99221 0.95029 0.96782 0.16639 0.06836 0.30392 1.17442 0.81402 0.77016 0.33408 0.82787 0.82350 0.90951 -0.09675 0.12597 -0.15150 1.17442 0.81403 0.76878 0.33809 0.83372 0.93462 0.79492 -0.06562 -0.18397 0.17883 1.17433 0.81406 0.74845 0.55131 0.90256 0.83153 0.89702 0.03485 0.21855 0.17803 1.17433 0.81407 0.74961 0.54733 0.93164 0.90250 0.79709 0.14463 0.05921 0.23849 1.17433 0.81406 0.75088 0.54930 0.93442 0.81987 0.87734 0.13251 0.19342 0.10050 1.17433 0.81405 0.74930 0.55712 0.89887 0.94389 0.78725 0.02096 0.16271 0.22382 1.17439 0.81403 0.75591 0.56628 0.94259 0.78222 0.88815 0.14454 0.16607 0.11841 1.17439 0.81403 0.75516 0.57320 0.89653 0.96510 0.75135 0.07476 0.15079 0.20651 1.17439 0.81402 0.75522 0.57498 0.89999 0.79623 0.91686 0.07424 0.20157 0.15552 1.17439 0.81402 0.75542 0.57131 0.94102 0.91971 0.75169 0.14902 0.07959 0.20568 1.17437 0.81402 0.76635 0.36498 0.80157 0.85486 0.92513 -0.07903 0.12056 -0.13576 1.17437 0.81402 0.76641 0.36323 0.80516 0.92984 0.84648 -0.07964 -0.21405 0.20203 1.17461 0.81413 0.80046 0.22963 0.73304 0.85762 0.87013 0.14673 0.07783 0.04111 1.17418 0.81435 0.72637 0.71384 0.94210 0.89872 0.90260 0.23713 0.17805 0.17541 0.51328 0.23701 0.51248 0.20735 0.51225 0.20721 0.51249 0.22455 0.48959 0.18686 0.50618 0.20520 0.50573 0.20271 0.50578 0.20352 0.50582 0.20402 0.50144 0.23095 0.50231 0.22993 0.50948 0.27073</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-0.201366 -0.215225 -0.212349 -0.211902 -0.213105 -0.230867 -0.401309 0.021331 0.021529 0.468723 0.412170 -0.350674 -0.358915 -0.346646 -0.332301 -0.352585 -0.361819 -0.363013 -0.361859 0.392949 0.392143 0.254706 -0.762744 0.249707 0.280170 0.280537 0.262961 0.323550 0.288620 0.291558 0.290702 0.290155 0.267608 0.267761 0.219798</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">4.03613487e-01 -1.81558430e+00 2.56313795e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.0259 -4.6148 6.5148</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.0493</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-207.6478 -129.8095 -125.9744</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.2724 1.3118 -10.2892</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-53.1706 24.6677 28.5029 -3.2724 1.3118 -10.2892</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-2.1950 -19.8206 66.4263 12.0681 -149.3143 118.0353 -7.0483 -14.0414 74.8243 10.5222</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12740.1809 -2487.8741 -820.9888 51.3984 446.0387 -89.2903 341.3869 222.8121 428.9493 -2266.8483 -1809.6985 -571.0549 347.2582 66.9333 13.6179</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1134.2488344</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.789E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.76E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-39.5310508,18.3398654,21.1911853,-2.4329699,0.9752656,-7.6497685</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H12N4O5)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.4036135 -1.8155843 2.5631379</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="-0.58893343"
                        y3="-3.27176912"
                        z3="-0.41973566">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000020544 -0.000008957 0.000068246</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000178953 0.000031811 -0.000127740</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000005508 -0.000020915 0.000015167</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000039949 -0.000101363 0.000145693</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000006645 -0.000007505 0.000010501</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000264410 -0.000015797 0.000075029</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000023173 0.000342492 -0.000087051</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000242203 0.000065535 -0.000021759</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000113385 -0.000033810 -0.000011225</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000040961 -0.000013270 -0.000010917</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000241588 -0.000220137 0.000109217</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000028484 0.000016637 0.000048584</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000068944 0.000073982 -0.000015003</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000061243 -0.000053511 -0.000033313</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000018875 0.000028467 -0.000066655</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000051961 -0.000016476 0.000012324</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000055522 0.000040067 0.000005877</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000091046 0.000034668 -0.000008610</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000047378 -0.000026318 0.000030765</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000081604 0.000016359 -0.000028751</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000171812 0.000077958 -0.000046662</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000046253 -0.000102417 -0.000109284</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000076471 -0.000049007 0.000002201</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000017414 -0.000043893 0.000000238</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000058535 -0.000027067 -0.000018880</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000056225 0.000026628 0.000018223</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000006524 -0.000041709 0.000026336</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000016961 0.000002124 0.000011757</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000003489 0.000011518 0.000004784</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000006225 0.000009214 0.000001629</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000002720 -0.000004558 -0.000006606</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000008186 -0.000015294 0.000001485</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000024194 -0.000014581 0.000018100</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000015314 0.000006912 -0.000008078</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000016797 0.000032214 -0.000005623</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-6.03949315"
                        y3="1.15347544"
                        z3="0.1832226"/>
                  <atom elementType="O"
                        id="a3"
                        x3="5.23467579"
                        y3="2.59317489"
                        z3="-1.2580527"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.20907956"
                        y3="2.03192267"
                        z3="-1.75561922"/>
                  <atom elementType="O"
                        id="a5"
                        x3="6.10877641"
                        y3="0.48256838"
                        z3="-1.21322369"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.07757516"
                        y3="-0.7460699"
                        z3="0.61413895"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.10715257"
                        y3="-1.93639253"
                        z3="1.36053957"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-5.07567555"
                        y3="1.36708881"
                        z3="-0.65386547"/>
                  <atom elementType="N"
                        id="a9"
                        x3="5.13210771"
                        y3="1.31797874"
                        z3="-1.06487943"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.204513"
                        y3="-0.20767069"
                        z3="0.29254904"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.32440819"
                        y3="-0.23351518"
                        z3="0.15116344"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.2950375"
                        y3="-0.40369956"
                        z3="1.18415012"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.50071201"
                        y3="1.16838421"
                        z3="-0.03915139"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.4121816"
                        y3="0.49285089"
                        z3="-0.92899668"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.42406172"
                        y3="-1.11293667"
                        z3="-0.05448383"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.56400898"
                        y3="0.10930859"
                        z3="0.87605827"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.74441521"
                        y3="1.67622758"
                        z3="-0.44239156"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.67812239"
                        y3="1.01050647"
                        z3="-1.23962259"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.67070408"
                        y3="-0.60730573"
                        z3="-0.45497206"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.74434777"
                        y3="0.82158992"
                        z3="-0.33063356"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.82166181"
                        y3="0.78406685"
                        z3="-0.64832711"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.25175085"
                        y3="-3.17424979"
                        z3="0.78693792"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.22130656"
                        y3="-4.33882393"
                        z3="1.76649441"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.14298793"
                        y3="-0.95656463"
                        z3="2.11509233"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.67315502"
                        y3="1.85610443"
                        z3="0.1545402"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.59474589"
                        y3="0.59303218"
                        z3="-1.64743516"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.29023699"
                        y3="-2.18937778"
                        z3="0.07475816"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.43966221"
                        y3="-1.87063497"
                        z3="2.32689634"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.41362376"
                        y3="-0.02181531"
                        z3="1.55099585"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.902914"
                        y3="2.74851707"
                        z3="-0.58314816"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.86235114"
                        y3="1.53806894"
                        z3="-2.17896179"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.52338671"
                        y3="-1.26751231"
                        z3="-0.63303"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.25639603"
                        y3="-4.66940112"
                        z3="1.96466326"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.30865267"
                        y3="-5.18478911"
                        z3="1.2992533"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.26129783"
                        y3="-4.09834274"
                        z3="2.7295773"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">304.1735999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H12N4O5/c1-10(19)15-16(11-2-6-13(7-3-11)17(20)21)12-4-8-14(9-5-12)18(22)23/h2-9,15H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,12,14,13,15,16,18,17,19,22,10,11,20,21,7,6,8,9,1,2,4,3,5/E:(2,3,4,5)(6,7,8,9)(11,12)(13,14)(17,18)(20,21,22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1,22.1,23.1/rA:35O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s6;s2s4;s3s5;s6;s6;s10;s11;s10;s11;s12;s13;s14;s15;s8s16s18;s9s17s19;s1s7;s22;s12;s13;s14;s15;s7;s16;s17;s18;s19;s23;s23;s23;/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-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000291390</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">99</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H12N4O5)]</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="-0.58893"
                        y3="-3.27177"
                        z3="-0.41974"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-6.03949"
                        y3="1.15348"
                        z3="0.18322"/>
                  <atom elementType="O"
                        id="a3"
                        x3="5.23468"
                        y3="2.59318"
                        z3="-1.25805"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.20908"
                        y3="2.03192"
                        z3="-1.75562"/>
                  <atom elementType="O"
                        id="a5"
                        x3="6.10878"
                        y3="0.48257"
                        z3="-1.21322"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.07758"
                        y3="-0.74607"
                        z3="0.61414"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.10715"
                        y3="-1.93639"
                        z3="1.36054"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-5.07568"
                        y3="1.36709"
                        z3="-0.65387"/>
                  <atom elementType="N"
                        id="a9"
                        x3="5.13211"
                        y3="1.31798"
                        z3="-1.06488"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.20451"
                        y3="-0.20767"
                        z3="0.29255"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.32441"
                        y3="-0.23352"
                        z3="0.15116"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.29504"
                        y3="-0.4037"
                        z3="1.18415"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.50071"
                        y3="1.16838"
                        z3="-0.03915"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.41218"
                        y3="0.49285"
                        z3="-0.9290"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.42406"
                        y3="-1.11294"
                        z3="-0.05448"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.56401"
                        y3="0.10931"
                        z3="0.87606"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.74442"
                        y3="1.67623"
                        z3="-0.44239"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.67812"
                        y3="1.01051"
                        z3="-1.23962"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.6707"
                        y3="-0.60731"
                        z3="-0.45497"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.74435"
                        y3="0.82159"
                        z3="-0.33063"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.82166"
                        y3="0.78407"
                        z3="-0.64833"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.25175"
                        y3="-3.17425"
                        z3="0.78694"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.22131"
                        y3="-4.33882"
                        z3="1.76649"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.14299"
                        y3="-0.95657"
                        z3="2.11509"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.67316"
                        y3="1.8561"
                        z3="0.15454"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.59475"
                        y3="0.59303"
                        z3="-1.64744"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.29024"
                        y3="-2.18938"
                        z3="0.07476"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.43966"
                        y3="-1.87064"
                        z3="2.3269"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.41362"
                        y3="-0.02182"
                        z3="1.5510"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.90291"
                        y3="2.74852"
                        z3="-0.58315"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.86235"
                        y3="1.53807"
                        z3="-2.17896"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.52339"
                        y3="-1.26751"
                        z3="-0.63303"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.2564"
                        y3="-4.6694"
                        z3="1.96466"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.30865"
                        y3="-5.18479"
                        z3="1.29925"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.2613"
                        y3="-4.09834"
                        z3="2.72958"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
               </bondArray>
               <formula concise="C14H12N4O5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">304.1735999999998</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/C14H12N4O5/c1-10(19)15-16(11-2-6-13(7-3-11)17(20)21)12-4-8-14(9-5-12)18(22)23/h2-9,15H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,12,14,13,15,16,18,17,19,22,10,11,20,21,7,6,8,9,1,2,4,3,5/E:(2,3,4,5)(6,7,8,9)(11,12)(13,14)(17,18)(20,21,22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1,22.1,23.1/rA:35O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s6;s2s4;s3s5;s6;s6;s10;s11;s10;s11;s12;s13;s14;s15;s8s16s18;s9s17s19;s1s7;s22;s12;s13;s14;s15;s7;s16;s17;s18;s19;s23;s23;s23;/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-30971.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=000291390-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000291390</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000302 0.000079 0.078769 0.029205</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">-8.582584e-06</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">1792.3317402529</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">254</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">600</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">254</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">82</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">82</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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="-0.588933"
                                 y3="-3.271769"
                                 z3="-0.419736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-6.039493"
                                 y3="1.153475"
                                 z3="0.183223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.234676"
                                 y3="2.593175"
                                 z3="-1.258053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.20908"
                                 y3="2.031923"
                                 z3="-1.755619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.108776"
                                 y3="0.482568"
                                 z3="-1.213224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.077575"
                                 y3="-0.74607"
                                 z3="0.614139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.107153"
                                 y3="-1.936393"
                                 z3="1.36054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-5.075676"
                                 y3="1.367089"
                                 z3="-0.653865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="5.132108"
                                 y3="1.317979"
                                 z3="-1.064879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.204513"
                                 y3="-0.207671"
                                 z3="0.292549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.324408"
                                 y3="-0.233515"
                                 z3="0.151163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.295038"
                                 y3="-0.4037"
                                 z3="1.18415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.500712"
                                 y3="1.168384"
                                 z3="-0.039151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.412182"
                                 y3="0.492851"
                                 z3="-0.928997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.424062"
                                 y3="-1.112937"
                                 z3="-0.054484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.564009"
                                 y3="0.109309"
                                 z3="0.876058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.744415"
                                 y3="1.676228"
                                 z3="-0.442392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.678122"
                                 y3="1.010506"
                                 z3="-1.239623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.670704"
                                 y3="-0.607306"
                                 z3="-0.454972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.744348"
                                 y3="0.82159"
                                 z3="-0.330634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.821662"
                                 y3="0.784067"
                                 z3="-0.648327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.251751"
                                 y3="-3.17425"
                                 z3="0.786938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.221307"
                                 y3="-4.338824"
                                 z3="1.766494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.142988"
                                 y3="-0.956565"
                                 z3="2.115092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.673155"
                                 y3="1.856104"
                                 z3="0.15454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.594746"
                                 y3="0.593032"
                                 z3="-1.647435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.290237"
                                 y3="-2.189378"
                                 z3="0.074758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.439662"
                                 y3="-1.870635"
                                 z3="2.326896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.413624"
                                 y3="-0.021815"
                                 z3="1.550996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.902914"
                                 y3="2.748517"
                                 z3="-0.583148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.862351"
                                 y3="1.538069"
                                 z3="-2.178962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.523387"
                                 y3="-1.267512"
                                 z3="-0.63303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.256396"
                                 y3="-4.669401"
                                 z3="1.964663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.308653"
                                 y3="-5.184789"
                                 z3="1.299253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.261298"
                                 y3="-4.098343"
                                 z3="2.729577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a33" order="S"/>
                           <bond atomRefs2="a23 a35" order="S"/>
                           <bond atomRefs2="a23 a34" order="S"/>
                        </bondArray>
                        <formula concise="C14H12N4O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">304.1735999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H12N4O5/c1-10(19)15-16(11-2-6-13(7-3-11)17(20)21)12-4-8-14(9-5-12)18(22)23/h2-9,15H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,12,14,13,15,16,18,17,19,22,10,11,20,21,7,6,8,9,1,2,4,3,5/E:(2,3,4,5)(6,7,8,9)(11,12)(13,14)(17,18)(20,21,22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1,22.1,23.1/rA:35O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s6;s2s4;s3s5;s6;s6;s10;s11;s10;s11;s12;s13;s14;s15;s8s16s18;s9s17s19;s1s7;s22;s12;s13;s14;s15;s7;s16;s17;s18;s19;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 7.046627 0.000000 8.307513 11.456740 0.000000 7.159573 2.284812 10.470655 0.000000 7.719066 12.246658 2.284890 11.436283 0.000000 2.809321 6.419695 6.422721 6.425085 6.420607 0.000000 2.331769 6.979586 7.325675 7.329414 6.963843 1.405296 0.000000 6.457916 1.294330 10.400562 1.293701 11.233309 5.712204 6.467808 0.000000 7.362901 11.242308 1.293817 10.388792 1.293754 5.712066 6.459394 10.216173 0.000000 3.205462 5.024112 7.191124 5.024672 7.498532 1.427250 2.418585 4.285029 6.657551 0.000000 3.635627 7.493451 5.026556 7.173179 5.026381 1.425360 2.417457 6.646133 4.287712 2.533002 0.000000 3.702575 4.177031 8.464172 4.802722 8.783904 2.464026 2.854958 3.774379 7.948887 1.422190 3.767813 0.000000 4.922034 7.543498 4.178306 6.979489 4.804482 2.473306 3.679780 6.608043 3.776445 3.053161 1.425701 4.286681 0.000000 3.887088 4.804734 6.978564 4.179531 7.526334 2.477008 3.667640 3.776397 6.597502 1.423388 3.030392 2.459396 3.119795 0.000000 3.724527 8.764981 4.804518 8.429049 4.179166 2.467316 2.836977 7.921859 3.776740 3.755861 1.422994 4.930227 2.461145 4.249717 0.000000 4.686347 2.774585 9.388337 3.650812 9.902888 3.749855 4.230491 2.491548 8.991695 2.451159 4.953748 1.402992 5.254583 2.834729 6.181973 0.000000 5.966104 8.821661 2.776237 8.069025 3.652113 3.754440 4.822525 7.829056 2.493373 4.436580 2.452722 5.689273 1.402607 4.349076 2.834174 6.632478 0.000000 4.834750 3.652909 8.069545 2.777642 8.802783 3.757108 4.816930 2.493698 7.818233 2.450108 4.416121 2.832209 4.350714 1.402519 5.652066 2.464358 5.521111 0.000000 5.024451 9.889164 3.651579 9.354559 2.776142 3.751377 4.214434 8.968665 2.492872 4.948357 2.451984 6.190174 2.834581 5.222143 1.403627 7.390957 2.464284 6.598529 0.000000 5.169156 2.375266 9.198994 2.375064 9.898381 4.237599 5.029970 1.474612 8.920594 2.810426 5.199775 2.428252 5.264588 2.430042 6.470544 1.412789 6.545757 1.413785 7.552496 0.000000 5.996283 9.903046 2.375131 9.183547 2.375058 4.237137 5.023348 8.916421 1.475075 5.208764 2.812638 6.494827 2.430145 5.249448 2.429930 7.571472 1.413797 6.530551 1.412832 7.572770 0.000000 1.256688 7.252009 8.218641 7.625218 7.604556 2.456496 1.410717 6.780113 7.252261 3.154801 3.396529 3.465364 4.755210 4.211729 3.480945 4.664842 5.832272 5.244655 4.849453 5.423462 5.858409 0.000000 2.460357 8.156187 9.325677 8.824374 8.496734 3.784856 2.458528 7.872768 8.287047 4.495068 4.674622 4.486055 6.046077 5.659411 4.551954 5.634929 7.060845 6.609691 5.831542 6.590875 6.958518 1.522067 0.000000 3.768370 4.833957 8.854868 5.771861 9.013346 2.688507 2.567595 4.654799 8.259103 2.182485 4.050019 1.093358 4.736319 3.449835 5.058602 2.165778 6.112203 3.925538 6.366021 3.421661 6.800245 3.202951 3.905644 0.000000 5.312037 6.749382 4.831787 6.187108 5.770906 2.708737 4.019680 5.825952 4.653904 2.793537 2.188755 3.870010 1.093309 2.716826 3.453197 4.639552 2.163054 3.726900 3.927492 4.562888 3.421543 5.153624 6.463404 4.436838 0.000000 4.055116 5.771540 6.175302 4.834686 6.718478 2.712918 3.992313 4.654576 5.801877 2.185516 2.757043 3.449977 2.703433 1.092882 3.815891 3.926643 3.711528 2.163574 4.588774 3.421432 4.532038 4.498470 6.009790 4.353724 2.539692 0.000000 3.115400 8.976126 5.772254 8.798262 4.835228 2.696283 2.546192 8.211944 4.655809 4.023416 2.182673 5.044219 3.451216 4.680789 1.092400 6.340208 3.926402 6.054044 2.165469 6.756218 3.421913 2.817601 3.713481 5.033515 4.357435 4.362440 0.000000 3.250411 7.464585 7.467906 7.987814 7.085822 2.080695 1.024075 7.055972 6.609875 3.099569 2.862997 3.307015 3.994952 4.429022 3.191069 4.696221 5.055797 5.544512 4.446844 5.640610 5.228510 2.132823 2.615891 2.747811 4.319981 4.789046 2.932294 0.000000 5.392054 2.428077 10.383575 3.972945 10.891107 4.644687 4.913177 2.688639 9.987935 3.452046 5.910107 2.183763 6.238951 3.927327 7.107887 1.092969 7.621973 3.444591 8.350034 2.167901 8.561916 5.276629 6.021505 2.519474 5.599285 5.019146 7.198567 5.251147 0.000000 6.961576 9.115817 2.432435 8.227554 3.976062 4.650610 5.791596 8.097607 2.692176 5.135840 3.453029 6.330760 2.181496 4.881362 3.926781 7.135530 1.093041 5.882143 3.444921 6.925525 2.169657 6.848957 8.093947 6.816836 2.512451 4.244107 5.019066 5.989368 8.109318 0.000000 5.603378 3.977696 8.217248 2.435210 9.084484 4.654231 5.780823 2.693318 8.074713 3.450276 5.108517 3.924644 4.873579 2.181257 6.283900 3.444826 5.871166 1.092987 7.089117 2.169695 6.898362 6.149613 7.555105 5.017926 4.248080 2.513493 6.747020 6.544105 4.330389 6.103285 0.000000 5.495303 10.867469 3.975109 10.337669 2.431638 4.646781 4.891303 9.954073 2.691059 5.898203 3.452184 7.109095 3.927193 6.198181 2.183065 8.341400 3.444806 7.577536 1.092998 8.532950 2.168324 5.334220 6.140260 7.217300 5.020113 5.539488 2.517491 5.079540 9.283959 4.330925 8.050485 0.000000 2.843280 7.743218 10.259870 8.623917 9.533494 4.358431 3.113449 7.608075 9.264979 4.765049 5.443015 4.459168 6.759930 5.919999 5.501923 5.417214 7.878287 6.674586 6.828731 6.450525 7.896499 2.152167 1.104519 3.820187 7.041444 6.417027 4.722379 3.292555 5.633761 8.877877 7.634226 7.192131 0.000000 2.724010 9.039805 9.555221 9.584287 8.489576 4.497222 3.255217 8.702458 8.434502 5.298568 5.183144 5.445298 6.601147 6.337347 4.784092 6.572981 7.485975 7.331330 5.944245 7.426974 7.194549 2.149136 1.102193 4.955201 7.142647 6.548459 3.794542 3.472295 7.001398 8.556341 8.206709 6.069824 1.777013 0.000000 3.365158 8.588683 9.241866 9.360672 8.409722 3.968194 2.563601 8.354754 8.213357 4.819236 4.766059 4.751167 6.077863 6.104487 4.619653 5.981040 7.040804 7.105989 5.826898 7.043851 6.922742 2.211564 1.103752 4.003617 6.500452 6.473024 3.848221 2.270826 6.313638 8.051818 8.100622 6.122592 1.792929 1.796784 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H12N4O5</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="-0.59607"
                                 y3="2.801587"
                                 z3="1.543427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-6.025057"
                                 y3="-1.214235"
                                 z3="-0.470082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.329108"
                                 y3="-2.731052"
                                 z3="-0.272322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.0727"
                                 y3="-2.751644"
                                 z3="0.926255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.176453"
                                 y3="-0.742708"
                                 z3="0.468768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.035424"
                                 y3="0.902671"
                                 z3="-0.428279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.008326"
                                 y3="2.290133"
                                 z3="-0.649806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-5.011444"
                                 y3="-1.705698"
                                 z3="0.167369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="5.201733"
                                 y3="-1.485644"
                                 z3="0.054322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.219701"
                                 y3="0.239691"
                                 z3="-0.279417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.312737"
                                 y3="0.291361"
                                 z3="-0.26572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.362814"
                                 y3="0.732077"
                                 z3="-0.967511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.514901"
                                 y3="-1.0671"
                                 z3="-0.648259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.347662"
                                 y3="-0.888264"
                                 z3="0.579289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.413122"
                                 y3="1.056482"
                                 z3="0.212459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.605911"
                                 y3="0.098156"
                                 z3="-0.821772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.785525"
                                 y3="-1.650875"
                                 z3="-0.538591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.587535"
                                 y3="-1.527349"
                                 z3="0.725387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.686494"
                                 y3="0.475913"
                                 z3="0.320317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.707339"
                                 y3="-1.033927"
                                 z3="0.017318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.863424"
                                 y3="-0.874881"
                                 z3="-0.054042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.329425"
                                 y3="3.193646"
                                 z3="0.379617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.369097"
                                 y3="4.648396"
                                 z3="-0.066274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.271702"
                                 y3="1.608969"
                                 z3="-1.614188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.68478"
                                 y3="-1.651547"
                                 z3="-1.054026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.488359"
                                 y3="-1.233869"
                                 z3="1.159416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.260431"
                                 y3="2.093031"
                                 z3="0.521632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.284103"
                                 y3="2.617517"
                                 z3="-1.580127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.495108"
                                 y3="0.454208"
                                 z3="-1.34821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.963478"
                                 y3="-2.687286"
                                 z3="-0.836791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.710545"
                                 y3="-2.38529"
                                 z3="1.391289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.54107"
                                 y3="1.041966"
                                 z3="0.699697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.417524"
                                 y3="4.995904"
                                 z3="-0.067296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.178357"
                                 y3="5.261974"
                                 z3="0.667649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.058566"
                                 y3="4.818654"
                                 z3="-1.069461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a33" order="S"/>
                           <bond atomRefs2="a23 a35" order="S"/>
                           <bond atomRefs2="a23 a34" order="S"/>
                        </bondArray>
                        <formula concise="C14H12N4O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">304.1735999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H12N4O5/c1-10(19)15-16(11-2-6-13(7-3-11)17(20)21)12-4-8-14(9-5-12)18(22)23/h2-9,15H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,12,14,13,15,16,18,17,19,22,10,11,20,21,7,6,8,9,1,2,4,3,5/E:(2,3,4,5)(6,7,8,9)(11,12)(13,14)(17,18)(20,21,22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1,22.1,23.1/rA:35O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s6;s2s4;s3s5;s6;s6;s10;s11;s10;s11;s12;s13;s14;s15;s8s16s18;s9s17s19;s1s7;s22;s12;s13;s14;s15;s7;s16;s17;s18;s19;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3881463 0.1246383 0.0990368</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= 13203 NPrTT= 69154 LenC2= 10887 LenP2D= 34755.</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= 254 RedAO= T EigKep= 4.50D-04 NBF= 254</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254</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= 241 241 241 241 241 MxSgAt= 35 MxSgA2= 35.</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">-1133.56619608925</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1133.66958031845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.103384229199</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1127.55832854170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">6.111251776748</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1133.74674011420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-6.188411572496</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.03427261923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.287532505033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.03361746141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000655157822</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.07519250299</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.041575041589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.20689053187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.131698028875</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.22279110262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015900570750</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.24673382334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023942720719</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.24849995973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001766136393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.24870240189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000202442157</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.24873120591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028804021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.24876572068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034514770</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.24879924951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033528832</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.24879611781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003131704</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.24880141474</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005296934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.24880085623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000558512</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.24880212482</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001268587</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.24880294510</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000820285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.24880294986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004759</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.24880295019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.24880295020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1134.24880295023</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">-1134.24880295025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</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">-1134.24880295</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">25</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.129200362153e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.233712627386e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.177931722030e+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">IVT=      215632 IEndB=      215632 NGot=   402653184 MDV=   402518963</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402518963 LenY=   402454006</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">Fock matrices will be formed incrementally for  20 cycles.</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=    35.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     36 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=11111111111111111111111111111111111</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= 402652576 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 710000000 NMat= 108 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 0 Test12= 1.41D-14 1.00D-09 XBig12= 2.01D+03 4.01D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 105 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 1 Test12= 1.41D-14 1.00D-09 XBig12= 9.60D+02 5.94D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 2 Test12= 1.41D-14 1.00D-09 XBig12= 2.15D+00 1.15D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 3 Test12= 1.41D-14 1.00D-09 XBig12= 2.19D-03 4.86D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">97 vectors produced by pass 4 Test12= 1.41D-14 1.00D-09 XBig12= 4.94D-07 4.29D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">28 vectors produced by pass 5 Test12= 1.41D-14 1.00D-09 XBig12= 4.80D-11 7.63D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.41D-14 1.00D-09 XBig12= 1.62D-14 1.47D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.97D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 548 with 108 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 254.19 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">417.062 3.540 225.343 12.926 -11.282 120.168</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">857.036 14.155 515.850 56.697 -46.701 271.265</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">PT4374.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-11T08:13:19.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <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="35">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="35">-0.201423 -0.215219 -0.212350 -0.211896 -0.213108 -0.230765 -0.401385 0.021326 0.021492 0.468351 0.412513 -0.350307 -0.358924 -0.346879 -0.332510 -0.352789 -0.362035 -0.362999 -0.361866 0.393138 0.392307 0.254819 -0.762763 0.249619 0.280193 0.280652 0.262963 0.323528 0.288689 0.291610 0.290707 0.290150 0.267608 0.267754 0.219801</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">O O O O O N N N N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">-0.201423 -0.215219 -0.212350 -0.211896 -0.213108 -0.230765 -0.077857 0.021326 0.021492 0.468351 0.412513 -0.100688 -0.078731 -0.066228 -0.069547 -0.064100 -0.070425 -0.072293 -0.071716 0.393138 0.392307 0.254819 -0.007599</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">2.32999268e-01 2.68367979e+00 -1.66496797e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.17061851e+02 3.54047609e+00 2.25343177e+02 1.29262044e+01 -1.12818803e+01 1.20167508e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-6.7997 -0.0007 -0.0006 -0.0005 2.7697 4.6843 25.1347 34.5865 38.1669</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="99">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="99">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="99">25.0390 34.5384 38.1549 44.2520 48.8102 67.2895 73.8563 84.6130 85.1035 112.8679 124.3548 176.6531 193.9960 230.2276 251.0428 292.6837 298.7686 310.8498 343.8281 398.1455 413.0545 417.9589 448.5611 458.2695 486.7926 499.5025 507.0601 509.5952 514.0666 537.9173 602.4081 621.7606 624.8712 655.8617 659.6625 667.7510 678.3870 721.5708 728.6509 749.7850 781.6533 799.7319 827.6667 837.5789 848.7113 867.5270 895.0015 918.4164 980.4156 981.6050 983.6441 989.3540 996.8376 997.4649 999.1951 1035.2714 1097.5781 1098.2873 1107.8111 1117.3043 1129.7616 1175.1834 1181.1702 1207.7250 1217.0559 1227.7316 1273.7519 1291.4971 1304.2859 1317.0538 1354.6546 1358.4453 1387.7778 1393.3703 1409.1548 1431.4202 1439.9756 1442.2522 1450.0943 1468.1688 1480.4546 1485.6961 1585.6172 1593.9190 1600.8180 1614.0711 1647.4265 2999.1837 3094.2834 3112.6544 3161.9329 3163.4308 3168.3722 3172.5627 3185.2740 3185.8909 3188.5676 3190.6678 3499.8689</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="99">5.7642 7.1490 8.4225 6.4819 7.1414 2.8157 6.5258 1.2462 5.4029 8.0993 6.7937 9.2969 10.1359 7.5126 6.5101 5.5794 6.1680 7.2599 3.7604 6.2775 2.9724 3.0382 5.0530 2.9737 2.4960 2.7145 3.7369 6.2889 5.7641 4.0895 2.5566 6.9548 6.5147 6.0492 5.3475 5.9192 6.3837 5.5981 5.1720 5.6842 9.2550 7.7040 1.2697 1.3199 1.6470 1.5230 4.7410 4.4915 1.9385 1.3740 1.3521 1.3574 2.8959 2.2183 1.5614 1.6466 3.4388 3.0375 2.0989 1.2942 1.6887 1.5479 1.4828 2.6562 3.5815 4.7203 3.3258 1.3842 1.4510 3.2871 7.7804 8.9569 1.3173 5.4459 9.2363 4.3599 3.0464 1.4463 1.1779 1.0878 2.4426 2.7225 7.9567 8.3195 6.3657 6.5871 7.7887 1.0366 1.0992 1.0993 1.0890 1.0895 1.0890 1.0884 1.0957 1.0960 1.0970 1.0971 1.0793</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="99">0.0021 0.0050 0.0072 0.0075 0.0100 0.0075 0.0210 0.0053 0.0231 0.0608 0.0619 0.1709 0.2247 0.2346 0.2417 0.2816 0.3244 0.4133 0.2619 0.5863 0.2988 0.3127 0.5990 0.3680 0.3485 0.3990 0.5661 0.9622 0.8975 0.6972 0.5466 1.5841 1.4987 1.5331 1.3710 1.5550 1.7309 1.7173 1.6179 1.8827 3.3316 2.9031 0.5125 0.5455 0.6990 0.6753 2.2375 2.2321 1.0978 0.7800 0.7708 0.7828 1.6954 1.3004 0.9185 1.0398 2.4408 2.1587 1.5177 0.9519 1.2699 1.2595 1.2188 2.2827 3.1256 4.1921 3.1791 1.3603 1.4543 3.3595 8.4122 9.7385 1.4947 6.2295 10.8060 5.2633 3.7218 1.7725 1.4593 1.3815 3.1542 3.5406 11.7863 12.4532 9.6113 10.1109 12.4545 5.4935 6.2006 6.2751 6.4148 6.4240 6.4408 6.4545 6.5500 6.5541 6.5714 6.5805 7.7893</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="99">2.1679 1.8213 3.3080 0.7159 1.1133 8.7253 1.5080 0.1027 0.1570 5.3639 0.8708 6.3545 1.7609 3.4273 1.8380 0.3646 0.9371 0.5975 0.4587 1.9396 10.8346 1.4648 3.6103 6.6386 55.7637 34.4583 39.0900 5.4252 10.3905 23.3868 1.0000 1.1060 0.8037 14.4198 13.9038 20.2744 0.8670 6.6610 10.5252 5.2934 54.6661 1.6213 5.2124 2.2356 90.1583 19.3405 5.8333 3.6142 22.4975 3.7750 2.1275 4.2522 0.0555 0.1829 0.7037 7.6936 7.8998 46.3706 2.1937 11.8934 16.2168 542.4107 143.7995 181.8700 1029.6862 114.4627 17.0773 23.2662 5.8244 217.2636 108.4817 110.0626 82.4949 19.7370 18.9710 15.3596 15.4355 83.1201 14.6488 18.3289 13.5098 180.4464 14.5022 10.7478 552.5695 66.8070 132.0037 6.6064 11.1264 6.6398 3.8997 4.3753 1.2123 1.6158 0.2329 1.4539 5.5971 4.0903 18.0371</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="35">8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
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               <property>
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                  <atom elementType="H"
                        id="a24"
                        x3="-2.142988"
                        y3="-0.956565"
                        z3="2.115092"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.673155"
                        y3="1.856104"
                        z3="0.15454"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.594746"
                        y3="0.593032"
                        z3="-1.647435"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.290237"
                        y3="-2.189378"
                        z3="0.074758"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.439662"
                        y3="-1.870635"
                        z3="2.326896"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.413624"
                        y3="-0.021815"
                        z3="1.550996"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.902914"
                        y3="2.748517"
                        z3="-0.583148"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.862351"
                        y3="1.538069"
                        z3="-2.178962"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.523387"
                        y3="-1.267512"
                        z3="-0.63303"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.256396"
                        y3="-4.669401"
                        z3="1.964663"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.308653"
                        y3="-5.184789"
                        z3="1.299253"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.261298"
                        y3="-4.098343"
                        z3="2.729577"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">304.1735999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H12N4O5/c1-10(19)15-16(11-2-6-13(7-3-11)17(20)21)12-4-8-14(9-5-12)18(22)23/h2-9,15H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,12,14,13,15,16,18,17,19,22,10,11,20,21,7,6,8,9,1,2,4,3,5/E:(2,3,4,5)(6,7,8,9)(11,12)(13,14)(17,18)(20,21,22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1,21.1,22.1,23.1/rA:35O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s6;s2s4;s3s5;s6;s6;s10;s11;s10;s11;s12;s13;s14;s15;s8s16s18;s9s17s19;s1s7;s22;s12;s13;s14;s15;s7;s16;s17;s18;s19;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
