<?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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000296041</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-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="-3.37064"
                        y3="-1.16581"
                        z3="-0.03103"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.18705"
                        y3="1.17077"
                        z3="0.02684"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.57007"
                        y3="-2.5315"
                        z3="0.01609"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.18771"
                        y3="2.21761"
                        z3="0.00918"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.01537"
                        y3="0.73264"
                        z3="0.01405"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.92871"
                        y3="-0.68515"
                        z3="0.01043"/>
                  <atom elementType="N"
                        id="a7"
                        x3="4.76702"
                        y3="-2.13865"
                        z3="0.12261"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.23108"
                        y3="-0.16521"
                        z3="0.0098"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.4376"
                        y3="0.5892"
                        z3="0.01849"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.14539"
                        y3="-0.32926"
                        z3="0.0146"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.2463"
                        y3="1.74181"
                        z3="0.01885"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.02059"
                        y3="-1.39923"
                        z3="-0.00228"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.82501"
                        y3="1.16435"
                        z3="0.0176"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.30004"
                        y3="-0.83148"
                        z3="0.02893"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.25262"
                        y3="-2.33457"
                        z3="-0.06576"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.85689"
                        y3="2.47589"
                        z3="0.05914"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.63454"
                        y3="1.55897"
                        z3="0.01567"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.18334"
                        y3="0.28203"
                        z3="0.01645"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.28475"
                        y3="-2.91588"
                        z3="-1.46432"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.8221"
                        y3="3.03525"
                        z3="1.46575"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.56924"
                        y3="-1.36101"
                        z3="0.01836"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.62467"
                        y3="1.70897"
                        z3="0.01131"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.81729"
                        y3="2.73871"
                        z3="0.02099"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.90656"
                        y3="-3.06212"
                        z3="0.68947"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.20895"
                        y3="-1.87103"
                        z3="0.23758"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.37414"
                        y3="3.14115"
                        z3="-0.67794"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.87037"
                        y3="2.18308"
                        z3="-0.27156"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.28975"
                        y3="2.4332"
                        z3="0.01254"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.25751"
                        y3="0.13545"
                        z3="0.02509"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.3189"
                        y3="-3.37864"
                        z3="-1.71948"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.47927"
                        y3="-2.14002"
                        z3="-2.21589"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.05804"
                        y3="-3.68511"
                        z3="-1.56343"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.79971"
                        y3="3.32807"
                        z3="1.74895"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.16012"
                        y3="2.29233"
                        z3="2.20035"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.4604"
                        y3="3.9203"
                        z3="1.56317"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.71518"
                        y3="-2.34116"
                        z3="-0.14494"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.1063"
                        y3="-2.89715"
                        z3="0.01046"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a37" order="S"/>
                  <bond atomRefs2="a7 a36" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
               </bondArray>
               <formula concise="C13H17N3O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">262.15679999999986</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/C13H17N3O4/c1-3-19-12(17)9(13(18)20-4-2)8-15-11-7-5-6-10(14)16-11/h5-8,15H,3-4,14H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,15,16,17,18,11,10,8,14,9,12,13,7,5,6,3,4,1,2/E:(1,2)(3,4)(12,13)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.1,18.1/rA:37OOO1O1NN2NC3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s6;s5s8;s9;s1s3s8;s2s4s8;s6s7;s1;s2;s11;s14s17;s15;s16;s10;s5;s11;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s7;s7;/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-7213.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=000296041.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">000296041</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">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 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="37">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 R37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 1 2 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 10 11 11 14 15 15 15 16 16 16 17 17 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">12 15 13 16 12 13 9 10 22 9 14 14 36 37 10 12 13 11 21 17 23 18 19 24 25 20 26 27 18 28 29 30 31 32 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.3704 1.4646 1.3621 1.4673 1.2187 1.2311 1.4295 1.3728 1.0516 1.3657 1.3792 1.3912 1.0058 1.0121 1.3862 1.465 1.4562 1.408 1.1154 1.4002 1.0853 1.4214 1.5149 1.1043 1.1052 1.5141 1.104 1.1055 1.3899 1.0925 1.0842 1.101 1.0976 1.0952 1.1006 1.0981 1.0955</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="60">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">12 13 9 9 10 9 14 14 36 10 10 12 5 5 6 5 5 8 9 9 17 1 1 3 2 2 4 6 6 7 1 1 1 19 19 24 2 2 2 20 20 26 11 11 18 14 14 17 15 15 15 30 30 31 16 16 16 33 33 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">1 2 5 5 5 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 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">15 16 10 22 22 14 36 37 37 12 13 13 6 11 11 8 21 21 17 23 23 3 8 8 4 8 8 7 18 18 19 24 25 24 25 25 20 26 27 26 27 27 18 28 28 17 29 29 30 31 32 31 32 32 33 34 35 34 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">117.2479 117.4404 123.5674 117.569 118.8636 117.158 119.1893 118.5251 115.7867 115.8144 120.8654 123.3201 116.833 119.2954 123.8692 122.5296 118.3399 119.1304 117.5511 121.6607 120.7882 121.5156 112.8061 125.6777 120.9089 114.3419 124.748 115.7415 122.3203 121.8753 109.9301 108.7123 100.363 112.657 113.3271 111.0874 109.7882 108.7629 100.1559 112.802 113.3778 111.1451 120.7601 119.3473 119.8927 118.3187 120.6463 121.0263 110.8944 111.3879 111.594 107.0913 107.6509 108.0226 111.0201 111.3742 111.5716 107.0866 107.663 107.9216</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="72">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">15 15 12 12 12 16 16 13 13 13 10 10 22 22 9 9 22 22 14 14 9 9 36 36 37 37 12 12 13 13 10 10 13 13 10 10 12 12 5 5 6 6 9 9 23 23 6 6 7 7 1 1 1 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 11 11 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">12 12 15 15 15 13 13 16 16 16 9 9 9 9 10 10 10 10 9 9 14 14 14 14 14 14 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="72">3 8 19 24 25 4 8 20 26 27 6 11 6 11 8 21 8 21 5 11 7 18 6 18 6 18 5 21 5 21 1 3 1 3 2 4 2 4 17 23 17 23 18 28 18 28 17 29 17 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 14 29 14 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="72">-1.1852 179.098 -77.4814 46.2595 162.882 -1.4429 178.9413 -78.1882 45.6747 162.2834 0.614 -179.9376 -179.4554 -0.0071 -179.9789 -0.0209 0.0915 -179.9506 -179.3327 1.2467 175.3099 -1.8564 160.9435 -21.8764 10.3943 -172.4256 179.4176 -0.54 -0.6289 179.4136 -178.8861 1.4111 1.1616 -178.5411 -179.2976 1.1036 0.6523 -178.9464 -179.65 0.3189 -0.2429 179.7261 -0.1995 179.8 179.8313 -0.1693 1.4627 -179.6004 -175.5314 3.4055 69.4043 -49.7631 -170.5852 -52.0049 -171.1723 68.0056 -179.2044 61.6282 -59.1939 69.8066 -49.4292 -170.0973 -51.6649 -170.9006 68.4312 -179.1128 61.6515 -59.0167 -0.3835 -179.3162 179.617 0.6843</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">179</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">222</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">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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= 11935 NPrTT= 61197 LenC2= 10004 LenP2D= 31276.</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= 234 RedAO= T EigKep= 1.01D-03 NBF= 234</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 11 out of a maximum of 179</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="105">0.00489 0.00573 0.00708 0.00806 0.00840 0.01137 0.01303 0.01406 0.01563 0.01709 0.01731 0.01787 0.01852 0.01921 0.02015 0.02029 0.02064 0.02091 0.02120 0.02126 0.02158 0.02171 0.02199 0.05036 0.05075 0.05481 0.05576 0.05607 0.05704 0.05776 0.05820 0.05845 0.06233 0.07684 0.11571 0.11585 0.13761 0.13775 0.14955 0.15912 0.15992 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16017 0.16059 0.16275 0.21873 0.22063 0.22084 0.22093 0.23391 0.23552 0.24470 0.24913 0.24965 0.24997 0.25000 0.25003 0.25085 0.25624 0.27134 0.30835 0.30921 0.32075 0.33075 0.33111 0.33207 0.33233 0.33543 0.33613 0.33885 0.33944 0.34076 0.34201 0.34384 0.34524 0.34929 0.35379 0.35520 0.36232 0.37248 0.39480 0.40071 0.41312 0.43177 0.43595 0.44577 0.45721 0.46194 0.46671 0.47226 0.48196 0.49001 0.50580 0.51061 0.52642 0.54918 0.79134 0.85805 0.95266</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.68347643D-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">0.00262284 0.00000294 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000237 0.00000054 0.00000054</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="169">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 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="169">2.63324 2.82247 2.61213 2.82754 2.39183 2.42861 2.67610 2.56700 1.97164 2.56744 2.58237 2.61350 1.91851 1.92306 2.65805 2.80858 2.77969 2.67675 2.06702 2.67291 2.06630 2.70390 2.89519 2.08662 2.08267 2.89440 2.08587 2.08204 2.65799 2.06942 2.06779 2.08388 2.08591 2.09070 2.08368 2.08553 2.09041 2.02027 2.03103 2.17664 2.11185 1.99469 2.06637 2.12344 2.06396 2.09578 1.98376 2.06639 2.23303 2.04255 2.08043 2.16021 2.17998 2.03163 2.07157 2.04486 2.11385 2.12448 2.12909 2.00068 2.15341 2.10691 2.04041 2.13586 2.02215 2.13278 2.12826 1.93396 1.90102 1.80308 1.93995 1.95373 1.92712 1.93325 1.90135 1.79848 1.94260 1.95434 1.92833 2.10290 2.09027 2.09001 2.05925 2.10695 2.11698 1.93039 1.93327 1.91758 1.90180 1.88961 1.89017 1.93221 1.93330 1.91543 1.90222 1.88981 1.88981 -0.01802 3.12673 -1.48542 0.65382 2.70263 -0.02241 3.12252 -1.48300 0.65931 2.70732 -0.00195 3.13953 3.13987 -0.00183 3.14072 -0.00089 -0.00108 3.14049 -3.14116 0.00055 3.14133 0.00018 -3.14123 -0.00008 -0.00237 3.13878 3.13896 -0.00261 -0.00561 3.13600 -3.12255 0.02225 0.02237 -3.11602 -3.13788 0.00711 0.00025 -3.13795 3.14098 -0.00102 -0.00073 3.14045 0.00017 -3.14137 -3.14100 0.00064 -0.00069 3.14040 3.14137 -0.00073 1.15040 -0.96011 -3.04770 -0.96604 -3.07655 1.11905 -3.13012 1.04256 -1.04503 1.15701 -0.95527 -3.04106 -0.96116 -3.07345 1.12395 -3.12926 1.04164 -1.04415 0.00049 -3.14060 -3.14115 0.00095</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="169">0.00001 0.00003 0.00006 0.00002 0.00010 0.00000 0.00002 0.00002 -0.00002 -0.00004 -0.00005 -0.00007 -0.00006 -0.00004 -0.00003 -0.00010 -0.00015 0.00000 0.00004 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 -0.00003 -0.00001 0.00001 -0.00002 -0.00003 -0.00004 -0.00001 -0.00003 0.00004 0.00000 0.00001 -0.00001 0.00001 0.00011 0.00001 -0.00013 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00006 0.00005 0.00009 -0.00009 0.00000 -0.00001 0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00006 0.00001 0.00003 0.00002 0.00002 0.00000 -0.00006 0.00001 0.00002 0.00002 -0.00003 -0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00003 0.00001 0.00001 0.00001 0.00001 -0.00004 -0.00003 -0.00004 -0.00004 -0.00003 -0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="169">-0.00003 0.00007 0.00003 0.00010 0.00016 0.00009 -0.00005 0.00001 -0.00007 -0.00004 -0.00005 0.00014 0.00010 0.00008 0.00001 -0.00001 -0.00007 0.00000 0.00000 0.00002 0.00002 -0.00002 0.00004 0.00002 -0.00001 0.00004 0.00002 -0.00002 0.00003 0.00000 0.00002 0.00002 0.00005 -0.00002 0.00002 0.00005 -0.00003 -0.00031 -0.00021 -0.00002 -0.00014 0.00016 -0.00001 0.00010 0.00002 -0.00011 0.00012 -0.00006 -0.00007 -0.00003 0.00001 0.00002 0.00005 -0.00007 0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00013 0.00015 0.00010 -0.00017 0.00008 0.00001 0.00001 -0.00003 0.00024 -0.00007 0.00008 -0.00004 -0.00007 -0.00014 0.00025 -0.00006 0.00008 -0.00001 -0.00010 -0.00015 -0.00003 0.00002 0.00002 0.00001 -0.00001 0.00000 0.00005 -0.00011 -0.00004 0.00002 0.00007 0.00002 0.00007 -0.00010 -0.00006 0.00002 0.00005 0.00002 -0.00057 -0.00074 0.00085 0.00092 0.00077 -0.00064 -0.00049 0.00068 0.00078 0.00062 0.00013 0.00010 0.00017 0.00014 0.00014 0.00010 0.00011 0.00007 -0.00021 -0.00018 -0.00040 0.00008 -0.00170 -0.00219 0.00155 0.00106 -0.00015 -0.00011 -0.00002 0.00002 -0.00011 -0.00028 -0.00026 -0.00043 -0.00029 -0.00013 -0.00013 0.00002 0.00025 0.00026 0.00022 0.00023 -0.00016 -0.00008 -0.00017 -0.00009 -0.00003 0.00011 0.00048 0.00063 0.00044 0.00046 0.00053 0.00038 0.00040 0.00048 0.00065 0.00067 0.00074 0.00044 0.00043 0.00051 0.00035 0.00035 0.00042 0.00063 0.00063 0.00070 0.00007 -0.00008 -0.00001 -0.00016</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="169">0.00010 0.00008 0.00011 0.00004 0.00004 -0.00005 0.00011 0.00002 -0.00009 -0.00003 -0.00006 -0.00028 -0.00018 -0.00014 -0.00006 -0.00019 -0.00017 -0.00001 0.00010 -0.00001 -0.00002 -0.00003 -0.00003 0.00000 0.00001 -0.00007 0.00001 0.00002 -0.00006 -0.00002 -0.00003 -0.00003 0.00002 -0.00008 -0.00004 0.00001 -0.00006 0.00012 -0.00004 0.00002 -0.00016 0.00014 -0.00002 -0.00003 -0.00005 0.00008 0.00007 0.00001 -0.00009 0.00005 -0.00002 -0.00003 0.00010 -0.00013 0.00003 0.00003 0.00000 -0.00003 0.00002 0.00006 -0.00009 0.00017 -0.00010 -0.00008 -0.00004 0.00007 -0.00002 0.00012 0.00008 0.00005 0.00007 -0.00010 -0.00021 0.00012 -0.00001 -0.00002 0.00009 -0.00003 -0.00015 -0.00001 0.00003 -0.00002 -0.00004 0.00004 0.00000 0.00014 0.00002 -0.00039 0.00014 0.00012 -0.00003 0.00016 0.00004 -0.00042 0.00014 0.00010 -0.00002 -0.00121 -0.00042 0.00186 0.00207 0.00189 -0.00093 -0.00008 0.00166 0.00184 0.00165 0.00006 0.00030 0.00003 0.00027 0.00010 0.00025 0.00012 0.00027 -0.00011 -0.00036 0.00089 -0.00046 0.00099 0.00233 0.00005 0.00139 0.00051 0.00036 0.00062 0.00047 -0.00405 -0.00325 -0.00417 -0.00337 -0.00238 -0.00151 -0.00226 -0.00139 0.00039 0.00042 0.00065 0.00068 -0.00013 -0.00032 -0.00015 -0.00035 0.00094 0.00122 -0.00049 -0.00022 0.00050 0.00022 0.00049 0.00028 0.00000 0.00027 0.00057 0.00029 0.00057 0.00044 0.00013 0.00040 0.00031 0.00000 0.00027 0.00047 0.00016 0.00043 -0.00062 -0.00090 -0.00042 -0.00070</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="169">0.00007 0.00015 0.00014 0.00014 0.00020 0.00004 0.00006 0.00003 -0.00016 -0.00007 -0.00010 -0.00015 -0.00008 -0.00006 -0.00004 -0.00021 -0.00024 -0.00001 0.00010 0.00001 -0.00001 -0.00005 0.00001 0.00002 0.00000 -0.00003 0.00003 0.00000 -0.00003 -0.00002 -0.00001 -0.00001 0.00007 -0.00010 -0.00001 0.00006 -0.00009 -0.00019 -0.00025 0.00000 -0.00030 0.00030 -0.00003 0.00007 -0.00004 -0.00003 0.00020 -0.00004 -0.00015 0.00002 -0.00001 -0.00001 0.00015 -0.00020 0.00005 0.00003 0.00002 -0.00005 0.00002 -0.00007 0.00005 0.00027 -0.00027 0.00000 -0.00003 0.00008 -0.00005 0.00036 0.00001 0.00013 0.00003 -0.00017 -0.00035 0.00037 -0.00007 0.00006 0.00007 -0.00013 -0.00030 -0.00004 0.00005 -0.00001 -0.00003 0.00003 0.00000 0.00019 -0.00009 -0.00043 0.00015 0.00019 -0.00001 0.00024 -0.00006 -0.00048 0.00015 0.00015 0.00000 -0.00178 -0.00116 0.00271 0.00299 0.00266 -0.00158 -0.00057 0.00234 0.00262 0.00228 0.00019 0.00041 0.00020 0.00042 0.00024 0.00035 0.00023 0.00034 -0.00032 -0.00054 0.00049 -0.00037 -0.00071 0.00015 0.00160 0.00246 0.00036 0.00025 0.00060 0.00049 -0.00416 -0.00354 -0.00443 -0.00380 -0.00267 -0.00164 -0.00239 -0.00137 0.00064 0.00068 0.00087 0.00091 -0.00028 -0.00040 -0.00032 -0.00044 0.00091 0.00133 -0.00001 0.00041 0.00094 0.00068 0.00103 0.00066 0.00040 0.00075 0.00122 0.00096 0.00131 0.00088 0.00056 0.00091 0.00066 0.00035 0.00069 0.00110 0.00079 0.00113 -0.00055 -0.00097 -0.00043 -0.00085</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="169">2.63331 2.82261 2.61227 2.82768 2.39202 2.42865 2.67616 2.56703 1.97149 2.56737 2.58227 2.61336 1.91843 1.92300 2.65801 2.80838 2.77945 2.67675 2.06712 2.67292 2.06629 2.70385 2.89521 2.08664 2.08267 2.89437 2.08589 2.08204 2.65796 2.06940 2.06779 2.08387 2.08598 2.09060 2.08366 2.08559 2.09032 2.02008 2.03078 2.17664 2.11155 1.99499 2.06634 2.12351 2.06393 2.09575 1.98396 2.06635 2.23288 2.04256 2.08042 2.16020 2.18013 2.03144 2.07162 2.04488 2.11387 2.12444 2.12911 2.00060 2.15347 2.10718 2.04014 2.13586 2.02212 2.13286 2.12821 1.93432 1.90103 1.80321 1.93999 1.95356 1.92677 1.93362 1.90128 1.79854 1.94267 1.95421 1.92803 2.10286 2.09032 2.09001 2.05922 2.10698 2.11698 1.93058 1.93318 1.91716 1.90195 1.88981 1.89016 1.93245 1.93324 1.91495 1.90238 1.88997 1.88981 -0.01980 3.12556 -1.48271 0.65681 2.70529 -0.02399 3.12196 -1.48066 0.66193 2.70960 -0.00176 3.13994 3.14007 -0.00142 3.14096 -0.00054 -0.00085 3.14083 -3.14147 0.00001 -3.14136 -0.00019 3.14124 0.00007 -0.00077 3.14124 3.13933 -0.00235 -0.00501 3.13649 -3.12671 0.01871 0.01794 -3.11982 -3.14055 0.00547 -0.00215 -3.13932 -3.14156 -0.00034 0.00014 3.14136 -0.00011 3.14142 -3.14133 0.00020 0.00021 -3.14146 3.14136 -0.00031 1.15134 -0.95943 -3.04667 -0.96538 -3.07615 1.11979 -3.12889 1.04352 -1.04372 1.15789 -0.95471 -3.04016 -0.96050 -3.07310 1.12464 -3.12816 1.04243 -1.04302 -0.00006 -3.14157 -3.14158 0.00009</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">0.000151 0.000031 0.008710 0.002623</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-8.689809e-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="37">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 R37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 1 2 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 10 11 11 14 15 15 15 16 16 16 17 17 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">12 15 13 16 12 13 9 10 22 9 14 14 36 37 10 12 13 11 21 17 23 18 19 24 25 20 26 27 18 28 29 30 31 32 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.3934 1.4936 1.3823 1.4963 1.2657 1.2852 1.4161 1.3584 1.0433 1.3586 1.3665 1.383 1.0152 1.0176 1.4066 1.4862 1.4709 1.4165 1.0938 1.4144 1.0934 1.4308 1.5321 1.1042 1.1021 1.5317 1.1038 1.1018 1.4065 1.0951 1.0942 1.1027 1.1038 1.1064 1.1026 1.1036 1.1062</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="60">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">12 13 9 9 10 9 14 14 36 10 10 12 5 5 6 5 5 8 9 9 17 1 1 3 2 2 4 6 6 7 1 1 1 19 19 24 2 2 2 20 20 26 11 11 18 14 14 17 15 15 15 30 30 31 16 16 16 33 33 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">1 2 5 5 5 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 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">15 16 10 22 22 14 36 37 37 12 13 13 6 11 11 8 21 21 17 23 23 3 8 8 4 8 8 7 18 18 19 24 25 24 25 25 20 26 27 26 27 27 18 28 28 17 29 29 30 31 32 31 32 32 33 34 35 34 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">115.7527 116.3692 124.7125 121.0002 114.2873 118.3943 121.6641 118.2563 120.0794 113.6611 118.3954 127.9433 117.0292 119.1998 123.771 124.9038 116.4041 118.6921 117.1616 121.1145 121.7239 121.988 114.6303 123.3814 120.7169 116.9067 122.376 115.8605 122.1992 121.9403 110.808 108.9205 103.3089 111.1512 111.9407 110.4158 110.7671 108.9395 103.0454 111.3027 111.9754 110.4853 120.4876 119.7635 119.7489 117.9863 120.7195 121.2942 110.6031 110.7682 109.8694 108.965 108.2669 108.2987 110.7076 110.7702 109.7462 108.9893 108.2784 108.2781</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="71">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="71">15 15 12 12 12 16 16 13 13 13 10 10 22 22 9 9 22 22 14 14 9 9 36 36 37 37 12 12 13 13 10 10 13 13 10 10 12 12 5 5 6 6 9 9 23 23 6 6 7 7 1 1 1 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 11 11 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">12 12 15 15 15 13 13 16 16 16 9 9 9 9 10 10 10 10 9 9 14 14 14 14 14 14 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="71">3 8 19 24 25 4 8 20 26 27 6 11 6 11 8 21 8 21 5 11 7 18 6 18 6 18 5 21 5 21 1 3 1 3 2 4 2 4 17 23 17 23 18 28 18 28 17 29 17 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 14 29 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="71">-1.0327 179.1482 -85.1081 37.4611 154.8492 -1.2838 178.9074 -84.9695 37.7755 155.118 -0.1116 179.8819 179.9014 -0.1051 179.9502 -0.051 -0.0621 179.9368 -179.975 0.0318 -180.0148 0.0104 180.0207 -0.0045 -0.1357 179.8391 179.8494 -0.1494 -0.3216 179.6796 -178.909 1.2747 1.2817 -178.5346 -179.7873 0.4074 0.0141 -179.7913 -180.0349 -0.0586 -0.0419 179.9344 0.01 180.0128 -179.9662 0.0366 -0.0397 -180.0684 179.9871 -0.0416 65.9129 -55.0103 -174.6203 -55.35 -176.2733 64.1167 -179.3425 59.7343 -59.8757 66.2919 -54.7332 -174.2401 -55.0703 -176.0955 64.3976 -179.2932 59.6817 -59.8252 0.0281 -179.943 -179.9747</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="71">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.370635"
                                 y3="-1.165814"
                                 z3="-0.031034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.187049"
                                 y3="1.170769"
                                 z3="0.026843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.570067"
                                 y3="-2.531497"
                                 z3="0.016086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.187705"
                                 y3="2.217607"
                                 z3="0.009177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.015368"
                                 y3="0.732635"
                                 z3="0.014054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.928709"
                                 y3="-0.685152"
                                 z3="0.010426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="4.767018"
                                 y3="-2.138648"
                                 z3="0.122605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.231082"
                                 y3="-0.16521"
                                 z3="0.009802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.437597"
                                 y3="0.589198"
                                 z3="0.018488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.145389"
                                 y3="-0.329264"
                                 z3="0.014596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.246301"
                                 y3="1.741812"
                                 z3="0.018853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.020585"
                                 y3="-1.399226"
                                 z3="-0.002283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.825007"
                                 y3="1.164353"
                                 z3="0.017595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.300043"
                                 y3="-0.831475"
                                 z3="0.028932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.252624"
                                 y3="-2.33457"
                                 z3="-0.065761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.856889"
                                 y3="2.475887"
                                 z3="0.059142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.634537"
                                 y3="1.558966"
                                 z3="0.015673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.183337"
                                 y3="0.282027"
                                 z3="0.016453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.284752"
                                 y3="-2.915877"
                                 z3="-1.464319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.822095"
                                 y3="3.035249"
                                 z3="1.465745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.569239"
                                 y3="-1.361007"
                                 z3="0.018358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.624671"
                                 y3="1.708967"
                                 z3="0.011314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.817285"
                                 y3="2.738705"
                                 z3="0.020991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.906561"
                                 y3="-3.062117"
                                 z3="0.689465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.208954"
                                 y3="-1.871032"
                                 z3="0.237578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.374137"
                                 y3="3.141154"
                                 z3="-0.677939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.870365"
                                 y3="2.183081"
                                 z3="-0.271558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.289747"
                                 y3="2.433201"
                                 z3="0.012539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.257512"
                                 y3="0.135454"
                                 z3="0.025088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.3189"
                                 y3="-3.378636"
                                 z3="-1.719481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.479269"
                                 y3="-2.140019"
                                 z3="-2.215891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.058035"
                                 y3="-3.68511"
                                 z3="-1.563426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.799714"
                                 y3="3.328071"
                                 z3="1.748954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.160117"
                                 y3="2.292332"
                                 z3="2.200351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.460396"
                                 y3="3.920297"
                                 z3="1.563168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.715184"
                                 y3="-2.341164"
                                 z3="-0.144943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.106301"
                                 y3="-2.897148"
                                 z3="0.010459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a37" order="S"/>
                           <bond atomRefs2="a7 a36" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                        </bondArray>
                        <formula concise="C13H17N3O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">262.15679999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H17N3O4/c1-3-19-12(17)9(13(18)20-4-2)8-15-11-7-5-6-10(14)16-11/h5-8,15H,3-4,14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,15,16,17,18,11,10,8,14,9,12,13,7,5,6,3,4,1,2/E:(1,2)(3,4)(12,13)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.1,18.1/rA:37OOO1O1NN2NC3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s6;s5s8;s9;s1s3s8;s2s4s8;s6s7;s1;s2;s11;s14s17;s15;s16;s10;s5;s11;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 2.344499 0.000000 2.260388 4.039990 0.000000 4.026703 2.256891 4.764477 0.000000 4.779452 4.225214 4.164017 2.656821 0.000000 6.317792 6.391182 4.862922 5.036951 2.381388 0.000000 8.197036 8.615602 6.350144 7.378926 4.725561 2.346192 0.000000 2.362322 2.368742 2.390453 2.383212 2.419232 4.192159 6.315409 0.000000 6.067790 5.654639 5.079381 3.974244 1.429451 1.365732 3.588619 3.745452 0.000000 3.614460 3.654503 2.791527 2.874669 1.372768 2.805984 4.964372 1.386221 2.469373 0.000000 7.227767 6.458649 6.438834 4.459471 2.448576 2.447670 4.169090 4.866598 1.408020 3.728945 0.000000 1.370381 2.822474 1.218746 3.711509 3.709732 5.000557 6.828902 1.465011 4.881562 2.415895 6.132426 0.000000 2.796607 1.362089 3.704633 1.231084 2.872999 5.100837 7.373984 1.456209 4.301232 2.472521 5.104079 2.571105 0.000000 7.678195 7.750196 6.111336 6.277951 3.638097 1.379242 1.391237 5.571142 2.342462 4.184922 2.780698 6.346153 6.442026 0.000000 1.464616 3.664891 2.691020 5.488320 6.096381 7.368713 9.023736 3.720423 7.301683 4.834276 8.535685 2.420929 4.259429 8.684260 0.000000 3.675127 1.467332 5.505025 2.682116 5.174925 7.485912 9.781091 3.724606 6.571286 4.887646 7.141134 4.288623 2.418758 8.801994 4.828323 0.000000 8.456322 7.831221 7.431622 5.859382 3.712305 2.818855 3.701531 6.113780 2.401459 4.870099 1.400229 7.282985 6.471586 2.413767 9.702983 8.540899 0.000000 8.675767 8.417442 7.316036 6.658581 4.192257 2.453328 2.458507 6.429995 2.762869 5.074899 2.425507 7.397530 7.063667 1.421355 9.792380 9.302716 1.389876 0.000000 2.439803 4.486557 3.115905 6.173779 6.602159 7.693181 9.222633 4.366246 7.724911 5.338905 8.978342 3.092609 4.989458 8.959533 1.514898 5.619174 10.088028 10.102672 0.000000 4.482532 2.439264 6.177524 3.119317 5.550719 7.844278 10.116625 4.367614 6.874697 5.400621 7.329986 5.006507 3.096086 9.109616 5.600520 1.514143 8.706133 9.527774 6.649453 0.000000 3.945015 4.529863 2.438582 3.986655 2.140651 2.454372 4.270473 2.161287 2.700752 1.115418 4.098066 2.590188 3.479922 3.768211 4.919885 5.857818 5.005287 4.897904 5.308218 6.380111 0.000000 4.922259 3.849559 4.774770 1.882399 1.051606 3.322709 5.654694 2.637491 2.130877 2.093826 2.621847 4.081474 2.509495 4.467943 6.335940 4.546959 4.012673 4.776779 6.904282 4.862933 3.070482 0.000000 7.316989 6.205682 6.857398 4.038766 2.696529 3.425686 5.253604 4.982181 2.182785 4.068354 1.085290 6.366161 4.901986 3.865853 8.702256 6.679456 2.166614 3.410790 9.198879 6.801222 4.675613 2.422398 0.000000 2.098166 4.344432 2.488815 5.977496 6.251536 7.268561 8.741001 4.001525 7.350555 4.933785 8.642389 2.607801 4.758921 8.529972 1.104287 5.573981 9.734411 9.708887 2.191620 6.147163 4.834971 6.614771 8.905420 0.000000 1.987184 3.658560 3.704966 5.739301 6.750647 8.226753 9.980223 4.334187 8.035576 5.576357 9.197381 3.232001 4.551159 9.567927 1.105192 4.555834 10.426334 10.615285 2.200524 5.244365 5.804800 6.848268 9.258353 1.821843 0.000000 4.355281 2.100985 5.992938 2.470942 5.054461 7.405426 9.736302 3.999714 6.385432 4.991039 6.802490 4.785777 2.606015 8.670322 5.579431 1.104046 8.192880 9.049152 6.175373 2.192547 6.025321 4.303103 6.243731 6.374468 5.415416 0.000000 3.677246 1.986799 5.762113 3.693506 6.068544 8.314555 10.569383 4.340278 7.485379 5.617077 8.133838 4.585486 3.224224 9.657858 4.564332 1.105546 9.529700 10.235911 5.269250 2.200746 6.498762 5.522701 7.713253 5.418910 4.099963 1.822566 0.000000 9.378541 8.570298 8.467897 6.481040 4.600244 3.911346 4.602952 7.019470 3.396342 5.839147 2.157251 8.254009 7.227014 3.411435 10.667456 9.146854 1.092519 2.153808 11.066380 9.246617 6.056339 4.720959 2.491279 10.734469 11.348999 8.720140 10.167160 0.000000 9.715846 9.501137 8.269444 7.730904 5.276061 3.428489 2.720776 7.494643 3.846775 6.129773 3.412890 8.419197 8.147748 2.183266 10.796862 10.381710 2.158824 1.084163 11.075572 10.586916 5.881827 5.848507 4.314174 10.675872 11.642636 10.114205 11.318587 2.493264 0.000000 2.783902 4.874845 2.605428 6.232831 6.220416 7.019975 8.385280 4.204225 7.204270 4.930212 8.505449 2.924458 5.088015 8.221513 2.167188 6.142343 9.520916 9.418172 1.100965 7.178913 4.712593 6.665666 8.837639 2.499710 3.110507 6.602691 5.952833 10.530249 10.348914 0.000000 2.636616 4.202500 3.687605 5.896967 6.589069 7.870912 9.537420 4.405031 7.764284 5.444389 8.930125 3.390275 4.790871 9.155754 2.170778 5.183601 10.085823 10.208605 1.097567 6.385117 5.575497 6.769442 9.057885 3.101508 2.573772 5.610472 4.756320 11.014260 11.201707 1.768347 0.000000 3.397410 5.441425 3.998950 7.231501 7.674056 8.675531 10.087909 5.432339 8.772495 6.389638 10.045750 4.109566 6.038989 9.912238 2.171554 6.483314 11.132827 11.095940 1.095221 7.474400 6.290446 7.991810 10.285740 2.605673 2.560717 7.086429 6.011639 12.124108 12.048307 1.772814 1.774257 0.000000 4.867167 2.787409 6.232929 2.618879 4.929606 7.207168 9.475519 4.205742 6.158357 5.005770 6.485658 5.101099 2.937573 8.406358 6.121245 2.167787 7.835948 8.718317 7.177559 1.100552 6.027625 4.167410 5.906258 6.571311 5.926160 2.500942 3.111441 8.321977 9.756939 7.568323 6.959950 8.078155 0.000000 4.190601 2.632281 5.894803 3.693516 5.830797 7.994538 10.180587 4.406502 7.154790 5.494331 7.740609 4.801749 3.389616 9.276181 5.152867 2.170349 9.091567 9.803615 6.369520 1.098103 6.361980 5.293996 7.323455 5.569308 4.720819 3.102067 2.574242 9.700840 10.858678 6.944970 6.265045 7.120540 1.768392 0.000000 5.440366 3.397295 7.236927 4.003067 6.522648 8.844209 11.132439 5.434407 7.814382 6.455238 8.156218 6.058105 4.114523 10.083576 6.466834 2.170860 9.523047 10.422616 7.478623 1.095550 7.454920 5.758137 7.532537 7.058626 5.988073 2.609518 2.559729 9.984047 11.470147 8.084134 7.142064 8.244694 1.772883 1.773821 0.000000 9.162234 9.571465 7.289516 8.273815 5.617988 3.245144 1.005790 7.280751 4.399580 5.924172 4.774192 7.794211 8.316823 2.076540 9.968125 10.717752 4.050260 2.681425 10.102958 11.066157 5.241004 6.507019 5.850677 9.684730 10.940939 10.628060 11.512544 4.795869 2.540997 9.228770 10.404622 10.948997 10.403392 11.157565 12.069216 0.000000 7.674882 8.351118 5.688136 7.361197 4.767516 2.505923 1.012149 5.995927 3.865132 4.720473 4.718010 6.307350 7.188620 2.074821 8.378182 9.606470 4.487317 3.356664 8.519688 10.008529 3.856242 5.773911 5.781394 8.043272 9.374352 9.638046 10.318372 5.460144 3.718144 7.639250 8.901791 9.331830 9.458793 10.002999 11.057882 1.709319 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5212304 0.1627922 0.1273066</array>
                  </module>
               </module>
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                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="234">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="234">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="234">1.13237 0.85922 0.95267 0.88957 1.01434 1.17006 1.25264 0.15949 0.33907 0.47095 1.13238 0.85921 0.95446 0.88722 1.04800 1.13794 1.25053 0.18376 0.30510 0.46363 1.13241 0.85927 0.96710 0.83786 1.27292 1.09938 1.04881 0.42533 0.23174 0.38780 1.13238 0.85933 0.95979 0.85247 1.23134 1.13225 1.06552 0.39590 0.27784 0.41360 1.15915 0.83108 0.82537 0.76645 0.96965 1.02179 1.12026 0.12076 0.15630 0.44446 1.15964 0.83045 0.87484 0.74486 0.98646 1.05470 0.91560 0.08223 0.15124 0.31484 1.15910 0.83127 0.82351 0.75413 0.99329 0.95443 1.19914 0.16309 0.19254 0.54237 1.17413 0.81395 0.73355 0.47804 0.90517 0.87983 0.89668 -0.03387 -0.03542 0.28341 1.17440 0.81419 0.77620 0.25861 0.83938 0.91278 0.79997 -0.07295 0.01818 0.19567 1.17445 0.81398 0.76647 0.53194 0.92493 0.92972 0.70480 0.01254 0.13882 0.17209 1.17425 0.81419 0.74350 0.51998 0.91574 0.92311 0.82443 0.05647 0.16463 0.26806 1.17448 0.81378 0.80102 0.19577 0.82741 0.91938 0.75875 0.03775 0.08451 0.15956 1.17447 0.81373 0.80002 0.19998 0.81829 0.92602 0.76047 0.03137 0.07055 0.15362 1.17446 0.81419 0.78021 0.26512 0.88504 0.87305 0.77530 0.07257 0.02276 0.18811 1.17442 0.81418 0.75234 0.58758 0.84756 0.80570 0.93378 0.13541 0.10196 0.10685 1.17442 0.81417 0.75294 0.58995 0.89803 0.75405 0.93443 0.15338 0.08237 0.10474 1.17443 0.81414 0.76236 0.48164 0.93285 0.94257 0.73277 0.00270 0.04302 0.22860 1.17426 0.81424 0.74665 0.49622 0.93014 0.90306 0.82709 0.16613 0.03288 0.26651 1.17420 0.81438 0.72815 0.66788 0.93951 0.92412 0.87032 0.23794 0.21280 0.12478 1.17420 0.81438 0.72821 0.66844 0.94100 0.92397 0.86963 0.23776 0.21284 0.12263 0.49148 0.18638 0.45866 0.15883 0.51629 0.24005 0.51171 0.26564 0.51600 0.27093 0.51174 0.26589 0.51534 0.26696 0.51652 0.24850 0.51751 0.25091 0.50850 0.23193 0.51083 0.26201 0.51228 0.27118 0.50909 0.23581 0.51022 0.25837 0.51184 0.26899 0.50243 0.19495 0.49289 0.18534</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.5916 0.9512 -0.6366</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.8331</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-76.6184 -109.8496 -120.0310</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.7184 -3.5644 3.0385</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">25.5480 -7.6833 -17.8647 -6.7184 -3.5644 3.0385</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">161.9199 -4.2614 -5.2197 42.6184 -39.0706 -20.4061 -2.8634 -3.0515 -5.8202 5.2073</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6495.4885 -2370.8658 -348.3913 -281.4449 -132.2365 -164.0813 -174.0965 -35.3150 -197.2727 -1336.5555 -1474.2331 -469.7244 0.4267 -32.7044 -23.1431</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.40049"
                                 y3="-1.306145"
                                 z3="-0.03625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.217441"
                                 y3="1.33148"
                                 z3="0.030073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.438182"
                                 y3="-2.555378"
                                 z3="-0.003729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.098812"
                                 y3="2.274114"
                                 z3="0.034272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.009743"
                                 y3="0.74563"
                                 z3="0.01323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.901932"
                                 y3="-0.675475"
                                 z3="0.003494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="4.692014"
                                 y3="-2.166897"
                                 z3="-0.006027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.277968"
                                 y3="-0.135625"
                                 z3="0.003829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.417723"
                                 y3="0.593908"
                                 z3="0.012951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.121012"
                                 y3="-0.281645"
                                 z3="0.002594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.237255"
                                 y3="1.749196"
                                 z3="0.022213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.012533"
                                 y3="-1.427535"
                                 z3="-0.013055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.839371"
                                 y3="1.223812"
                                 z3="0.02485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.256726"
                                 y3="-0.854212"
                                 z3="0.003498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.163621"
                                 y3="-2.589514"
                                 z3="-0.073593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.775461"
                                 y3="2.719005"
                                 z3="0.077053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.637279"
                                 y3="1.547731"
                                 z3="0.02232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.170982"
                                 y3="0.246402"
                                 z3="0.013303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.310629"
                                 y3="-3.093617"
                                 z3="-1.512867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.859795"
                                 y3="3.221826"
                                 z3="1.521358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.543707"
                                 y3="-1.290436"
                                 z3="-0.007635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.571283"
                                 y3="1.692338"
                                 z3="0.021773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.800628"
                                 y3="2.751656"
                                 z3="0.028582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.645622"
                                 y3="-3.332595"
                                 z3="0.557875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.135934"
                                 y3="-2.319501"
                                 z3="0.369495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.144138"
                                 y3="3.380184"
                                 z3="-0.541521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.772197"
                                 y3="2.601726"
                                 z3="-0.377542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.310761"
                                 y3="2.41121"
                                 z3="0.029523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.251752"
                                 y3="0.075308"
                                 z3="0.0142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.327523"
                                 y3="-3.36819"
                                 z3="-1.930177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.768994"
                                 y3="-2.320383"
                                 z3="-2.153507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.958532"
                                 y3="-3.990185"
                                 z3="-1.532936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.851763"
                                 y3="3.343598"
                                 z3="1.951293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.434775"
                                 y3="2.518271"
                                 z3="2.147751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.368481"
                                 y3="4.20381"
                                 z3="1.546121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.679937"
                                 y3="-2.40078"
                                 z3="-0.006498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.992826"
                                 y3="-2.906295"
                                 z3="-0.010217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a37" order="S"/>
                           <bond atomRefs2="a7 a36" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                        </bondArray>
                        <formula concise="C13H17N3O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">262.15679999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H17N3O4/c1-3-19-12(17)9(13(18)20-4-2)8-15-11-7-5-6-10(14)16-11/h5-8,15H,3-4,14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,15,16,17,18,11,10,8,14,9,12,13,7,5,6,3,4,1,2/E:(1,2)(3,4)(12,13)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.1,18.1/rA:37OOO1O1NN2NC3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s6;s5s8;s9;s1s3s8;s2s4s8;s6s7;s1;s2;s11;s14s17;s15;s16;s10;s5;s11;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 2.644801 0.000000 2.326433 4.274877 0.000000 4.256870 2.318872 4.841550 0.000000 4.864399 4.267621 4.109657 2.604363 0.000000 6.334023 6.440132 4.729766 4.970611 2.366435 0.000000 8.138207 8.648666 6.142493 7.297798 4.694923 2.329983 0.000000 2.424216 2.432003 2.425064 2.416581 2.451595 4.214618 6.306096 0.000000 6.120802 5.683254 4.978583 3.897379 1.416131 1.358632 3.576982 3.767019 0.000000 3.667708 3.707855 2.756989 2.832114 1.358399 2.808669 4.944523 1.406580 2.457963 0.000000 7.307406 6.468203 6.355292 4.367740 2.443161 2.447819 4.177667 4.892864 1.416477 3.719633 0.000000 1.393448 3.010952 1.265699 3.813047 3.722565 4.971703 6.745194 1.486238 4.869710 2.421843 6.136215 0.000000 2.973467 1.382280 3.800533 1.285165 2.888986 5.107612 7.359133 1.470946 4.303460 2.471840 5.103740 2.657266 0.000000 7.670644 7.787241 5.943568 6.202350 3.619735 1.366533 1.383007 5.581147 2.340742 4.175161 2.795962 6.295441 6.440577 0.000000 1.493586 4.034873 2.726547 5.749745 6.155844 7.320623 8.865970 3.788742 7.311344 4.867252 8.579425 2.445616 4.466910 8.597642 0.000000 4.044166 1.496269 5.769620 2.713708 5.176530 7.491027 9.776352 3.793645 6.547952 4.918530 7.079669 4.506643 2.446788 8.791434 5.324823 0.000000 8.529582 7.857700 7.331263 5.781912 3.715167 2.820359 3.715139 6.150136 2.415843 4.872748 1.414446 7.285153 6.484745 2.431975 9.725319 8.494061 0.000000 8.711084 8.458328 7.178531 6.589564 4.191078 2.449191 2.460447 6.460262 2.775102 5.077514 2.449034 7.376018 7.078171 1.430843 9.756268 9.282061 1.406547 0.000000 2.490744 4.812193 3.289095 6.443752 6.736107 7.756791 9.174800 4.499680 7.822831 5.462897 9.098343 3.210375 5.206907 8.984090 1.532071 6.049862 10.196272 10.167884 0.000000 4.810366 2.491979 6.447184 3.276067 5.667310 7.950712 10.222752 4.499022 6.970543 5.516137 7.401634 5.232911 3.211496 9.208468 6.033892 1.531652 8.789196 9.627165 7.021010 0.000000 3.944331 4.584986 2.351165 3.925002 2.088825 2.437115 4.239886 2.156900 2.657652 1.093818 4.061460 2.559919 3.464327 3.738573 4.883737 5.893895 4.981308 4.875858 5.392750 6.487616 0.000000 4.976871 3.805879 4.699116 1.768568 1.043349 3.322469 5.645785 2.600288 2.148480 2.024776 2.666578 4.051040 2.455764 4.479703 6.384565 4.466686 4.068567 4.821621 7.006679 4.921640 2.983047 0.000000 7.411060 6.183369 6.792140 3.928576 2.689172 3.428719 5.269791 4.997193 2.191515 4.047460 1.093439 6.374471 4.885070 3.888847 8.777203 6.576348 2.196079 3.448928 9.333448 6.841832 4.629634 2.468234 0.000000 2.125929 4.713333 2.406710 6.180258 6.212969 7.087884 8.437595 4.016637 7.244206 4.878951 8.572370 2.573362 4.930264 8.300411 1.104194 6.072060 9.628647 9.530912 2.187994 6.628318 4.694751 6.581766 8.879887 0.000000 2.050192 4.138295 3.724017 6.124706 6.876867 8.212434 9.836303 4.448250 8.103876 5.650040 9.315857 3.270716 4.851925 9.513311 1.102102 5.227136 10.516259 10.627476 2.196286 5.801863 5.784420 6.984847 9.424535 1.811871 0.000000 4.720455 2.128211 6.199226 2.395473 4.950086 7.300711 9.615723 4.017575 6.245404 4.936219 6.610604 4.967291 2.583241 8.544000 6.074175 1.103793 8.014128 8.903349 6.649385 2.189226 5.974942 4.119524 6.005023 6.820672 6.106031 0.000000 4.155661 2.048644 6.152326 3.710887 6.085115 8.353292 10.604200 4.455128 7.475210 5.692260 8.064609 4.897300 3.265277 9.675233 5.235621 1.101769 9.476763 10.225806 5.825713 2.196093 6.598832 5.434999 7.585189 6.112311 4.990876 1.812033 0.000000 9.471480 8.596281 8.379519 6.411040 4.612286 3.915451 4.619867 7.063878 3.416508 5.846853 2.176636 8.268519 7.248056 3.431420 10.713626 9.091557 1.095092 2.169376 11.191659 9.326401 6.035592 4.793693 2.533115 10.653039 11.472952 8.529379 10.092969 0.000000 9.750729 9.552164 8.127479 7.672414 5.284694 3.432940 2.731423 7.532680 3.868943 6.141134 3.448066 8.399862 8.172236 2.200965 10.751231 10.370057 2.185090 1.094229 11.132740 10.696517 5.869200 5.906147 4.367299 10.481765 11.642196 9.975659 11.316523 2.518360 0.000000 2.800771 5.093289 2.818063 6.376661 6.285875 7.056622 8.334173 4.288419 7.244434 5.015452 8.549607 3.028316 5.207995 8.220707 2.179977 6.425229 9.561203 9.437530 1.102740 7.458198 4.795795 6.679801 8.879386 2.508557 3.107828 6.892210 6.335429 10.576476 10.363435 0.000000 2.717400 4.528956 3.971282 6.274234 6.891225 8.136430 9.702881 4.649143 8.052052 5.719911 9.240955 3.602332 5.088148 9.394996 2.182877 5.599816 10.400697 10.492215 1.103816 6.711733 5.821542 7.025121 9.369433 3.104535 2.549547 6.142892 5.232706 11.347028 11.484560 1.796000 0.000000 3.445524 5.813304 4.097561 7.522966 7.774244 8.668034 9.939258 5.546696 8.821157 6.474016 10.125705 4.190003 6.272290 9.854742 2.173349 7.000354 11.187802 11.088127 1.106352 7.908795 6.315838 8.080039 10.396889 2.554927 2.538090 7.654885 6.694994 12.201537 12.024654 1.790214 1.791444 0.000000 5.086407 2.805963 6.373244 2.809200 5.041503 7.283672 9.544905 4.286541 6.251835 5.077125 6.583282 5.227493 3.038028 8.482106 6.404916 2.180850 7.939258 8.815489 7.454289 1.102634 6.069669 4.262270 5.999728 6.866103 6.307948 2.510168 3.108362 8.437378 9.864483 7.767899 7.252988 8.388247 0.000000 4.523911 2.715684 6.272986 3.956648 6.110746 8.284028 10.482740 4.648118 7.430833 5.761634 7.998089 5.109377 3.594226 9.566277 5.576501 2.182380 9.368115 10.098902 6.701405 1.103613 6.628516 5.501142 7.542970 6.114172 5.201717 3.104968 2.549103 9.973656 11.167899 7.246098 6.482677 7.495451 1.796020 0.000000 5.813820 3.445805 7.528300 4.086582 6.575261 8.890783 11.184258 5.546227 7.838021 6.531257 8.136009 6.300283 4.194169 10.117187 6.986751 2.171285 9.512121 10.440879 7.912849 1.106195 7.531964 5.747382 7.470462 7.635218 6.672856 2.556487 2.535772 9.959981 11.496985 8.396632 7.510842 8.773272 1.790130 1.790920 0.000000 9.146215 9.648545 7.119798 8.234544 5.631251 3.270181 1.015231 7.317340 4.428382 5.949156 4.815581 7.753795 8.347373 2.101785 9.845595 10.752847 4.083957 2.695738 10.127219 11.178306 5.254876 6.546202 5.902478 9.388974 10.822709 10.562674 11.593525 4.826265 2.541340 9.261250 10.667533 10.864310 10.469991 11.451866 12.124435 0.000000 7.564541 8.363510 5.442337 7.263841 4.715494 2.483303 1.017640 5.954668 3.838347 4.677595 4.716517 6.184745 7.146575 2.069028 8.162842 9.591553 4.500525 3.365725 8.440403 10.077859 3.808862 5.731963 5.782322 7.671398 9.155477 9.525668 10.358515 5.478539 3.740761 7.582025 9.039163 9.144413 9.474021 10.252180 11.085451 1.761221 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4735410 0.1646336 0.1253278</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= 226 227 227 227 227 MxSgAt= 37 MxSgA2= 37.</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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= 11935 NPrTT= 61197 LenC2= 9965 LenP2D= 31007.</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= 234 RedAO= T EigKep= 9.77D-04 NBF= 234</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234</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= 225 225 225 225 225 MxSgAt= 37 MxSgA2= 37.</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">-969.115598667339</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-969.251087830726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.135489163387</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-969.356891884723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.105804053997</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.634763598210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.722128286513</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-969.477388215214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.842624617004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-969.524308335702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.046920120488</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-969.539508653452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015200317750</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-969.540520106744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001011453292</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-969.540550545810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030439066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-969.540558182897</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007637087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-969.540529654296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000028528601</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-969.540529818430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000164135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-969.540529960624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000142194</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-969.540530108867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000148243</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-969.540530136637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027769</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-969.540530137143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-969.540530137226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-969.540530137243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-969.540530137</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.658277176986e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.305952682894e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.851074422948e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=384675780.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      185700 IEndB=      185700 NGot=   402653184 MDV=    24466225</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    24466225 LenY=    24411028</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  27495 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.01963022e+00 3.74217986e-01 -2.50442104e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="37">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="37">8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010044392 0.004465109 0.000144355</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009800442 -0.001436608 -0.000506688</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031912347 -0.061807779 0.001784141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.040980686 0.055734961 -0.000913981</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013611012 -0.001184406 0.000219536</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008261804 0.004606133 0.001880610</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003222501 0.006081981 -0.005635611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002723474 -0.003183400 0.000033841</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011161564 -0.009371877 -0.001162920</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011474980 0.004059382 -0.000078196</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005232891 0.002889649 0.000346728</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016874519 0.040278295 0.000094476</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021267417 -0.039091780 -0.000602908</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013584779 -0.007305040 0.003191907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005286498 0.002817992 0.006228151</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006307353 -0.001883388 -0.006550440</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004306013 0.011081120 -0.001255442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004060424 -0.009048653 0.000006853</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003202999 -0.006283346 -0.007885927</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003429723 0.005399316 0.008534129</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001984208 0.014521347 -0.000176356</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003492409 -0.014647753 -0.000131707</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003660063 0.004732514 0.000149141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002163771 -0.002713889 -0.000623631</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001999808 -0.007237408 -0.000698506</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001752523 0.002934748 0.000595404</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000395862 0.007680658 0.000937389</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001452185 0.001154864 0.000033162</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006756990 -0.001541714 0.000415811</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001400554 -0.001116218 0.001394402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002876989 0.004526887 -0.001254279</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005495881 -0.004497661 0.000527791</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001834047 0.000970629 -0.001282215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003419492 -0.003726984 0.000788023</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004411752 0.005141462 -0.000680052</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012513191 -0.000793589 0.000450788</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008038367 -0.002205555 0.001682222</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.061807779</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012173894</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">-969.560865501722</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-969.560946001863</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000080500141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-969.560941022932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004978931</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-969.560947225538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006202606</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-969.560947301653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000076115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-969.560947366534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000064882</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-969.560947371635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-969.560947371960</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-969.560947371996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-969.560947372003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</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">-969.560947372</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.650330109981e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.266156265549e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.831663608430e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=384675780.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      185700 IEndB=      185700 NGot=   402653184 MDV=    24466225</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    24466225 LenY=    24411028</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  27495 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="234">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="234">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="234">-18.792778 -18.782886 -18.749177 -18.732828 -14.043418 -14.018252 -13.996004 -10.023848 -10.012246 -9.989669 -9.985077 -9.956232 -9.947656 -9.940350 -9.927042 -9.919624 -9.913531 -9.911470 -9.886692 -9.880789 -0.997444 -0.983894 -0.919572 -0.907712 -0.903520 -0.873550 -0.817702 -0.735386 -0.731479 -0.694593 -0.686314 -0.670383 -0.611837 -0.591505 -0.587361 -0.574547 -0.548673 -0.526118 -0.513690 -0.490633 -0.482078 -0.465836 -0.448261 -0.440884 -0.435020 -0.417888 -0.411989 -0.405089 -0.395982 -0.390576 -0.389926 -0.381575 -0.371706 -0.364038 -0.356390 -0.356078 -0.350502 -0.344274 -0.338953 -0.332061 -0.325726 -0.317945 -0.309746 -0.288223 -0.282921 -0.262973 -0.256198 -0.244788 -0.233345 -0.229725 -0.224051 -0.207289 -0.206494 -0.184382 -0.085196 -0.043629 -0.035465 -0.019336 0.057232 0.061222 0.071539 0.078439 0.091986 0.096589 0.100004 0.107520 0.110198 0.111946 0.116811 0.117938 0.127832 0.138302 0.150857 0.160237 0.162709 0.166666 0.169932 0.175431 0.177171 0.183503 0.187158 0.200186 0.202760 0.207214 0.211804 0.217961 0.223327 0.227054 0.241765 0.245343 0.248550 0.256665 0.261604 0.265471 0.271912 0.276315 0.281590 0.286593 0.290342 0.297294 0.302005 0.308606 0.318261 0.327314 0.332453 0.339972 0.347946 0.357266 0.360753 0.366645 0.368698 0.378083 0.382373 0.393315 0.395334 0.400081 0.404273 0.407602 0.415438 0.417695 0.423604 0.434501 0.437654 0.446329 0.449664 0.463461 0.484291 0.494158 0.512749 0.516968 0.527420 0.548145 0.560458 0.573851 0.585946 0.590617 0.593482 0.614022 0.628753 0.662466 0.674389 0.686876 0.700500 0.706093 0.740851 0.756211 0.764817 0.783700 0.800971 0.823168 0.831710 0.849971 0.851717 0.871721 0.881207 0.886422 0.892675 0.908666 0.928887 0.930255 0.932018 0.943644 0.952697 0.959814 0.972559 0.981630 1.039044 1.045362 1.063665 1.089738 1.092237 1.094616 1.101261 1.110543 1.122236 1.127535 1.150764 1.161139 1.183565 1.192577 1.204146 1.233998 1.254025 1.311034 1.349808 1.381323 1.392314 1.411511 1.482374 1.531446 1.679689 1.701586 1.786019 1.802053 22.288713 22.358843 22.474037 22.497861 22.506707 22.529506 22.584278 22.597403 22.622968 22.627340 22.629870 22.719006 22.726013 31.469908 31.513438 31.567557 41.527957 41.540662 41.565485 41.595007</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="234">29.115222 29.115356 29.117532 29.117343 22.043201 22.046080 22.045376 15.956541 15.956579 15.958165 15.956929 15.954522 15.959600 15.959643 15.956453 15.953483 15.955246 15.954638 15.956857 15.956895 2.448090 2.480940 2.401644 2.205690 2.790179 1.968625 1.960583 1.703982 1.695819 1.610841 1.575520 1.695270 1.667336 1.566768 1.684700 1.603958 1.570952 1.472820 1.619498 1.558912 1.538804 1.568819 1.272457 1.632007 1.530193 1.483077 1.444681 1.450135 1.519180 1.333435 1.621281 1.570150 1.797071 1.635419 1.323441 1.489915 1.436715 1.382004 1.331201 1.323761 1.367343 1.475282 1.301306 1.667031 1.272672 2.265677 1.420055 2.306637 2.355707 2.441152 1.857424 1.781881 2.428149 1.574657 1.737991 1.731269 2.293316 1.804450 1.313232 2.218181 2.265294 2.132933 1.318270 2.001330 1.290565 1.200266 1.123528 1.265288 1.246657 1.263603 1.269072 1.894938 1.679388 1.714155 0.977734 1.229750 1.182721 1.564191 1.313538 1.583178 1.573883 1.516384 1.412121 1.368347 1.808857 1.668868 1.400449 1.343116 1.880722 1.271467 1.736667 1.347268 1.242683 1.474291 1.549526 1.440320 1.442202 1.489450 1.439625 1.378197 1.759961 1.772271 2.055456 1.416913 1.732592 1.414654 1.445109 1.822849 2.121497 1.732443 1.865171 1.917988 1.813612 2.182687 1.703473 2.219472 2.005706 2.002894 1.949184 2.282916 2.520551 2.446085 2.255657 2.518005 2.056149 2.419942 2.925225 2.468634 1.953162 1.856637 2.021121 2.113013 2.757019 2.748820 2.281183 2.065799 1.639224 2.996541 2.162541 2.152557 2.445394 2.536243 2.410412 2.623728 2.499012 2.738309 2.671674 2.802361 2.541475 2.645902 2.637663 2.750954 2.712896 2.855016 2.901461 2.885697 2.698627 2.869590 2.889294 2.914345 2.850760 2.922548 2.900819 2.910881 2.797967 2.766177 2.731253 2.702898 2.754511 2.601234 2.586453 2.603816 2.579193 2.744827 2.725460 2.735506 2.686262 2.794237 2.830829 2.929474 2.715199 2.738792 2.871674 3.033366 3.286544 3.431440 2.990125 3.302443 3.798943 4.096229 5.121711 5.057966 5.393275 5.335525 57.407812 57.408790 57.408384 57.406602 57.406535 57.398979 57.399163 57.395597 57.382625 57.385002 57.391391 57.392161 57.385237 80.070428 80.071957 80.071596 105.848139 105.848479 105.842455 105.838619</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.650330109981D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3458S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-17T23:56:18.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="37">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">O O O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">-0.240391 -0.222226 -0.262619 -0.320408 -0.415249 -0.114855 -0.612872 -0.095462 0.283574 -0.169743 -0.404377 0.227576 0.251484 0.149205 -0.259781 -0.258481 -0.115084 -0.357177 -0.694081 -0.693063 0.322146 0.382510 0.243664 0.222651 0.213069 0.222373 0.217696 0.234984 0.231576 0.259571 0.227165 0.216546 0.255101 0.231409 0.219177 0.302620 0.321772</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="69">-14.01825 -13.99600 -10.02385 -10.01225 -9.98967 -9.98508 -9.95623 -9.94766 -9.94035 -9.92704 -9.91962 -9.91353 -9.91147 -9.88669 -9.88079 -0.99744 -0.98389 -0.91957 -0.90771 -0.90352 -0.87355 -0.81770 -0.73539 -0.73148 -0.69459 -0.68631 -0.67038 -0.61184 -0.59150 -0.58736 -0.57455 -0.54867 -0.52612 -0.51369 -0.49063 -0.48208 -0.46584 -0.44826 -0.44088 -0.43502 -0.41789 -0.41199 -0.40509 -0.39598 -0.39058 -0.38993 -0.38157 -0.37171 -0.36404 -0.35639 -0.35608 -0.35050 -0.34427 -0.33895 -0.33206 -0.32573 -0.31794 -0.30975 -0.28822 -0.28292 -0.26297 -0.25620 -0.24479 -0.23334 -0.22973 -0.22405 -0.20729 -0.20649 -0.18438</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="160">-0.08520 -0.04363 -0.03546 -0.01934 0.05723 0.06122 0.07154 0.07844 0.09199 0.09659 0.10000 0.10752 0.11020 0.11195 0.11681 0.11794 0.12783 0.13830 0.15086 0.16024 0.16271 0.16667 0.16993 0.17543 0.17717 0.18350 0.18716 0.20019 0.20276 0.20721 0.21180 0.21796 0.22333 0.22705 0.24176 0.24534 0.24855 0.25667 0.26160 0.26547 0.27191 0.27632 0.28159 0.28659 0.29034 0.29729 0.30200 0.30861 0.31826 0.32731 0.33245 0.33997 0.34795 0.35727 0.36075 0.36665 0.36870 0.37808 0.38237 0.39331 0.39533 0.40008 0.40427 0.40760 0.41544 0.41770 0.42360 0.43450 0.43765 0.44633 0.44966 0.46346 0.48429 0.49416 0.51275 0.51697 0.52742 0.54815 0.56046 0.57385 0.58595 0.59062 0.59348 0.61402 0.62875 0.66247 0.67439 0.68688 0.70050 0.70609 0.74085 0.75621 0.76482 0.78370 0.80097 0.82317 0.83171 0.84997 0.85172 0.87172 0.88121 0.88642 0.89268 0.90867 0.92889 0.93025 0.93202 0.94364 0.95270 0.95981 0.97256 0.98163 1.03904 1.04536 1.06366 1.08974 1.09224 1.09462 1.10126 1.11054 1.12224 1.12753 1.15076 1.16114 1.18357 1.19258 1.20415 1.23400 1.25402 1.31103 1.34981 1.38132 1.39231 1.41151 1.48237 1.53145 1.67969 1.70159 1.78602 1.80205 22.28871 22.35884 22.47404 22.49786 22.50671 22.52951 22.58428 22.59740 22.62297 22.62734 22.62987 22.71901 22.72601 31.46991 31.51344 31.56756 41.52796 41.54066 41.56548 41.59501</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="234">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="234">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="234">-18.79278 -18.78289 -18.74918 -18.73283 -14.04342 -14.01825 -13.99600 -10.02385 -10.01225 -9.98967 -9.98508 -9.95623 -9.94766 -9.94035 -9.92704 -9.91962 -9.91353 -9.91147 -9.88669 -9.88079 -0.99744 -0.98389 -0.91957 -0.90771 -0.90352 -0.87355 -0.81770 -0.73539 -0.73148 -0.69459 -0.68631 -0.67038 -0.61184 -0.59150 -0.58736 -0.57455 -0.54867 -0.52612 -0.51369 -0.49063 -0.48208 -0.46584 -0.44826 -0.44088 -0.43502 -0.41789 -0.41199 -0.40509 -0.39598 -0.39058 -0.38993 -0.38157 -0.37171 -0.36404 -0.35639 -0.35608 -0.35050 -0.34427 -0.33895 -0.33206 -0.32573 -0.31794 -0.30975 -0.28822 -0.28292 -0.26297 -0.25620 -0.24479 -0.23334 -0.22973 -0.22405 -0.20729 -0.20649 -0.18438 -0.08520 -0.04363 -0.03546 -0.01934 0.05723 0.06122 0.07154 0.07844 0.09199 0.09659 0.10000 0.10752 0.11020 0.11195 0.11681 0.11794 0.12783 0.13830 0.15086 0.16024 0.16271 0.16667 0.16993 0.17543 0.17717 0.18350 0.18716 0.20019 0.20276 0.20721 0.21180 0.21796 0.22333 0.22705 0.24176 0.24534 0.24855 0.25667 0.26160 0.26547 0.27191 0.27632 0.28159 0.28659 0.29034 0.29729 0.30200 0.30861 0.31826 0.32731 0.33245 0.33997 0.34795 0.35727 0.36075 0.36665 0.36870 0.37808 0.38237 0.39331 0.39533 0.40008 0.40427 0.40760 0.41544 0.41770 0.42360 0.43450 0.43765 0.44633 0.44966 0.46346 0.48429 0.49416 0.51275 0.51697 0.52742 0.54815 0.56046 0.57385 0.58595 0.59062 0.59348 0.61402 0.62875 0.66247 0.67439 0.68688 0.70050 0.70609 0.74085 0.75621 0.76482 0.78370 0.80097 0.82317 0.83171 0.84997 0.85172 0.87172 0.88121 0.88642 0.89268 0.90867 0.92889 0.93025 0.93202 0.94364 0.95270 0.95981 0.97256 0.98163 1.03904 1.04536 1.06366 1.08974 1.09224 1.09462 1.10126 1.11054 1.12224 1.12753 1.15076 1.16114 1.18357 1.19258 1.20415 1.23400 1.25402 1.31103 1.34981 1.38132 1.39231 1.41151 1.48237 1.53145 1.67969 1.70159 1.78602 1.80205 22.28871 22.35884 22.47404 22.49786 22.50671 22.52951 22.58428 22.59740 22.62297 22.62734 22.62987 22.71901 22.72601 31.46991 31.51344 31.56756 41.52796 41.54066 41.56548 41.59501</array>
                        <matrix cols="234"
                                dataType="xsd:double"
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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">11  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">12  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">13  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">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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">16  C  1S</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">5PZ</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">20  C  1S</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">22  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  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="234">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="234">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="234">1.13243 0.85922 0.95397 0.90385 1.01732 1.13825 1.25415 0.18802 0.33126 0.47141 1.13242 0.85922 0.95497 0.90045 1.05012 1.11028 1.25183 0.21056 0.29871 0.46369 1.13251 0.85920 0.97066 0.86086 1.24325 1.09074 1.04831 0.42177 0.26533 0.40217 1.13247 0.85927 0.96118 0.87850 1.19477 1.12485 1.07317 0.38799 0.31686 0.43474 1.15914 0.83104 0.82884 0.75332 0.97806 1.04168 1.10565 0.10664 0.15468 0.43536 1.15959 0.83050 0.87225 0.72864 0.99717 1.05822 0.91985 0.08149 0.14368 0.31375 1.15905 0.83135 0.81670 0.74819 0.98860 0.95622 1.21109 0.17836 0.19979 0.54855 1.17418 0.81401 0.73085 0.50321 0.89035 0.86545 0.89815 -0.04305 -0.06528 0.28927 1.17438 0.81421 0.77585 0.25767 0.84201 0.91348 0.80347 -0.07047 0.01545 0.19447 1.17444 0.81399 0.76879 0.51913 0.92285 0.94539 0.69752 0.00903 0.15262 0.17164 1.17428 0.81421 0.74288 0.53392 0.90859 0.91853 0.82022 0.05138 0.16652 0.27013 1.17459 0.81381 0.79904 0.25654 0.80457 0.90492 0.74178 0.03945 0.07340 0.17238 1.17459 0.81376 0.79746 0.26693 0.79639 0.90851 0.74520 0.03007 0.05793 0.16637 1.17445 0.81421 0.78011 0.25552 0.89007 0.87218 0.77635 0.07043 0.01439 0.18375 1.17444 0.81419 0.75070 0.60291 0.88359 0.76263 0.92718 0.14161 0.09691 0.10923 1.17445 0.81418 0.75156 0.60510 0.92711 0.71665 0.92865 0.15534 0.08029 0.10791 1.17446 0.81417 0.76225 0.49307 0.92718 0.93603 0.72897 0.00860 0.04001 0.23260 1.17429 0.81426 0.74577 0.50804 0.92162 0.89697 0.82430 0.16003 0.04412 0.27248 1.17423 0.81439 0.72809 0.67288 0.93441 0.91730 0.86434 0.23585 0.20535 0.12400 1.17423 0.81439 0.72811 0.67375 0.93711 0.91680 0.86325 0.23751 0.20383 0.12163 0.50118 0.16669 0.45925 0.15430 0.51245 0.24522 0.51014 0.25877 0.51646 0.26560 0.51030 0.25857 0.51610 0.26168 0.51510 0.25190 0.51336 0.26350 0.50830 0.23997 0.50875 0.26496 0.50773 0.28111 0.50853 0.24224 0.50844 0.26136 0.50750 0.27887 0.49421 0.19092 0.48720 0.18297</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="37">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">O O O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">-0.249874 -0.232247 -0.294792 -0.363798 -0.394406 -0.105121 -0.637897 -0.057148 0.279476 -0.175408 -0.400668 0.219511 0.242795 0.168546 -0.263395 -0.261252 -0.117331 -0.361896 -0.670838 -0.670622 0.332125 0.386444 0.242325 0.231089 0.217940 0.231133 0.222223 0.233000 0.223139 0.251737 0.226288 0.211152 0.249230 0.230203 0.213630 0.314872 0.329834</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.04421260e+00 2.77816021e-01 7.22285518e-03</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.6541 0.7061 0.0184</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.7465</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-75.5943 -106.8464 -120.5585</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-7.4651 -0.0651 1.3459</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">25.4054 -5.8466 -19.5588 -7.4651 -0.0651 1.3459</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">172.2151 -7.3945 -2.3230 28.1444 -47.1699 -0.2427 -1.7478 -3.6546 -0.7099 -4.0235</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6381.2437 -2563.3398 -364.1553 -301.2740 -19.0701 -165.5264 -211.1110 -20.8671 -226.1794 -1286.0998 -1462.3590 -515.3788 -56.2847 -7.1035 -22.8701</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">-969.5609474</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.578E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.64E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">18.8883043,-4.3468379,-14.5414663,-5.5501088,-0.0483864,1.0006619</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H17N3O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.0442126 0.277816 0.0072229</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="-3.40048971"
                        y3="-1.30614479"
                        z3="-0.03625004">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000002118 0.000075000 0.000100635</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000068210 -0.000108573 -0.000082888</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000031694 -0.000099032 -0.000020976</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000029428 -0.000020379 0.000002078</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000048983 0.000014215 0.000001744</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000035458 0.000020582 0.000010877</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000024000 0.000023752 0.000011504</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000032247 -0.000008480 0.000007386</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000029995 -0.000020655 -0.000026861</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000051336 0.000058803 0.000003554</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000007560 -0.000008911 -0.000011202</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000010983 0.000166401 -0.000015379</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000076405 -0.000043457 0.000000294</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000032934 -0.000038871 0.000041887</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000003174 -0.000011978 -0.000063913</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000002065 0.000021509 0.000073117</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000001500 -0.000009616 -0.000004506</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000001230 0.000005947 -0.000000726</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000043807 -0.000041120 -0.000048025</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000051339 0.000015127 0.000041540</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000021139 -0.000034813 -0.000001882</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000040205 -0.000001501 0.000004726</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000004054 -0.000006761 0.000019157</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000017125 0.000002583 0.000019760</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000005659 -0.000028657 0.000004389</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000011579 -0.000003870 -0.000019241</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000002216 0.000019560 -0.000006238</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000001261 -0.000008097 0.000004551</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000009496 0.000005967 -0.000025519</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000009556 -0.000002744 0.000009069</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000017188 0.000007925 0.000003336</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000003548 0.000036832 0.000036522</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000011652 0.000006302 -0.000006335</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000016279 -0.000004353 -0.000003100</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000008889 -0.000030348 -0.000039130</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000059094 0.000015102 0.000001895</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000019758 0.000036607 -0.000022099</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.21744087"
                        y3="1.33147998"
                        z3="0.0300725"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.43818222"
                        y3="-2.55537823"
                        z3="-0.00372865"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.09881152"
                        y3="2.27411364"
                        z3="0.03427171"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.0097431"
                        y3="0.7456298"
                        z3="0.0132299"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.90193239"
                        y3="-0.67547468"
                        z3="0.00349435"/>
                  <atom elementType="N"
                        id="a7"
                        x3="4.69201373"
                        y3="-2.16689677"
                        z3="-0.00602712"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.27796759"
                        y3="-0.1356245"
                        z3="0.00382862"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.41772309"
                        y3="0.59390796"
                        z3="0.01295132"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.12101176"
                        y3="-0.28164456"
                        z3="0.00259408"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.23725484"
                        y3="1.74919572"
                        z3="0.02221342"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.01253263"
                        y3="-1.42753533"
                        z3="-0.01305469"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.83937057"
                        y3="1.22381211"
                        z3="0.02485039"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.25672603"
                        y3="-0.85421153"
                        z3="0.00349836"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.16362052"
                        y3="-2.58951433"
                        z3="-0.07359293"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.77546051"
                        y3="2.71900544"
                        z3="0.07705326"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.63727921"
                        y3="1.54773076"
                        z3="0.02232044"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.17098168"
                        y3="0.24640244"
                        z3="0.01330298"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.3106289"
                        y3="-3.09361668"
                        z3="-1.51286684"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.8597948"
                        y3="3.22182604"
                        z3="1.52135784"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.5437066"
                        y3="-1.2904365"
                        z3="-0.00763476"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.57128286"
                        y3="1.69233819"
                        z3="0.02177295"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.80062784"
                        y3="2.75165578"
                        z3="0.02858247"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.64562196"
                        y3="-3.33259502"
                        z3="0.55787545"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.13593389"
                        y3="-2.31950061"
                        z3="0.36949528"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.14413775"
                        y3="3.38018445"
                        z3="-0.54152074"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.77219668"
                        y3="2.601726"
                        z3="-0.37754226"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.31076091"
                        y3="2.41121016"
                        z3="0.02952305"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.25175167"
                        y3="0.07530774"
                        z3="0.01420008"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.32752323"
                        y3="-3.36819019"
                        z3="-1.93017727"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.76899399"
                        y3="-2.32038274"
                        z3="-2.15350748"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.95853174"
                        y3="-3.99018453"
                        z3="-1.53293636"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.8517628"
                        y3="3.34359767"
                        z3="1.95129334"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.43477496"
                        y3="2.51827118"
                        z3="2.14775149"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.36848134"
                        y3="4.20380961"
                        z3="1.54612115"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.67993651"
                        y3="-2.40077999"
                        z3="-0.00649793"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.99282597"
                        y3="-2.90629469"
                        z3="-0.01021735"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a37" order="S"/>
                  <bond atomRefs2="a7 a36" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">262.15679999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H17N3O4/c1-3-19-12(17)9(13(18)20-4-2)8-15-11-7-5-6-10(14)16-11/h5-8,15H,3-4,14H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,15,16,17,18,11,10,8,14,9,12,13,7,5,6,3,4,1,2/E:(1,2)(3,4)(12,13)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.1,18.1/rA:37OOO1O1NN2NC3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s6;s5s8;s9;s1s3s8;s2s4s8;s6s7;s1;s2;s11;s14s17;s15;s16;s10;s5;s11;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s7;s7;/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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000296041</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-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">105</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H17N3O4)]</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="-3.40049"
                        y3="-1.30615"
                        z3="-0.03625"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.21744"
                        y3="1.33148"
                        z3="0.03007"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.43818"
                        y3="-2.55538"
                        z3="-0.00373"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.09881"
                        y3="2.27411"
                        z3="0.03427"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.00974"
                        y3="0.74563"
                        z3="0.01323"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.90193"
                        y3="-0.67548"
                        z3="0.00349"/>
                  <atom elementType="N"
                        id="a7"
                        x3="4.69201"
                        y3="-2.1669"
                        z3="-0.00603"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.27797"
                        y3="-0.13563"
                        z3="0.00383"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.41772"
                        y3="0.59391"
                        z3="0.01295"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.12101"
                        y3="-0.28165"
                        z3="0.00259"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.23726"
                        y3="1.7492"
                        z3="0.02221"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.01253"
                        y3="-1.42754"
                        z3="-0.01306"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.83937"
                        y3="1.22381"
                        z3="0.02485"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.25673"
                        y3="-0.85421"
                        z3="0.0035"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.16362"
                        y3="-2.58951"
                        z3="-0.07359"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.77546"
                        y3="2.71901"
                        z3="0.07705"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.63728"
                        y3="1.54773"
                        z3="0.02232"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.17098"
                        y3="0.2464"
                        z3="0.0133"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.31063"
                        y3="-3.09362"
                        z3="-1.51287"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.8598"
                        y3="3.22183"
                        z3="1.52136"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.54371"
                        y3="-1.29044"
                        z3="-0.00764"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.57128"
                        y3="1.69234"
                        z3="0.02177"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.80063"
                        y3="2.75166"
                        z3="0.02858"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.64562"
                        y3="-3.33259"
                        z3="0.55788"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.13593"
                        y3="-2.3195"
                        z3="0.3695"/>
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                        id="a26"
                        x3="-3.14414"
                        y3="3.38018"
                        z3="-0.54152"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.7722"
                        y3="2.60173"
                        z3="-0.37754"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.31076"
                        y3="2.41121"
                        z3="0.02952"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.25175"
                        y3="0.07531"
                        z3="0.0142"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.32752"
                        y3="-3.36819"
                        z3="-1.93018"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.76899"
                        y3="-2.32038"
                        z3="-2.15351"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.95853"
                        y3="-3.99019"
                        z3="-1.53294"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.85176"
                        y3="3.3436"
                        z3="1.95129"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.43478"
                        y3="2.51827"
                        z3="2.14775"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.36848"
                        y3="4.20381"
                        z3="1.54612"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.67994"
                        y3="-2.40078"
                        z3="-0.0065"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.99283"
                        y3="-2.9063"
                        z3="-0.01022"/>
               </atomArray>
               <bondArray>
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                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a37" order="S"/>
                  <bond atomRefs2="a7 a36" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
               </bondArray>
               <formula concise="C13H17N3O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">262.15679999999986</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/C13H17N3O4/c1-3-19-12(17)9(13(18)20-4-2)8-15-11-7-5-6-10(14)16-11/h5-8,15H,3-4,14H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,15,16,17,18,11,10,8,14,9,12,13,7,5,6,3,4,1,2/E:(1,2)(3,4)(12,13)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.1,18.1/rA:37OOO1O1NN2NC3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s6;s5s8;s9;s1s3s8;s2s4s8;s6s7;s1;s2;s11;s14s17;s15;s16;s10;s5;s11;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s7;s7;/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-7926.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=000296041-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">000296041</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">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 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">0.000170 0.000049 0.097352 0.028459</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">-1.594309e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1499.8986363119</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">234</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">548</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">234</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">74</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">74</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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="-3.40049"
                                 y3="-1.306145"
                                 z3="-0.03625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.217441"
                                 y3="1.33148"
                                 z3="0.030073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.438182"
                                 y3="-2.555378"
                                 z3="-0.003729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.098812"
                                 y3="2.274114"
                                 z3="0.034272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.009743"
                                 y3="0.74563"
                                 z3="0.01323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.901932"
                                 y3="-0.675475"
                                 z3="0.003494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="4.692014"
                                 y3="-2.166897"
                                 z3="-0.006027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.277968"
                                 y3="-0.135625"
                                 z3="0.003829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.417723"
                                 y3="0.593908"
                                 z3="0.012951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.121012"
                                 y3="-0.281645"
                                 z3="0.002594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.237255"
                                 y3="1.749196"
                                 z3="0.022213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.012533"
                                 y3="-1.427535"
                                 z3="-0.013055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.839371"
                                 y3="1.223812"
                                 z3="0.02485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.256726"
                                 y3="-0.854212"
                                 z3="0.003498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.163621"
                                 y3="-2.589514"
                                 z3="-0.073593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.775461"
                                 y3="2.719005"
                                 z3="0.077053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.637279"
                                 y3="1.547731"
                                 z3="0.02232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.170982"
                                 y3="0.246402"
                                 z3="0.013303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.310629"
                                 y3="-3.093617"
                                 z3="-1.512867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.859795"
                                 y3="3.221826"
                                 z3="1.521358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.543707"
                                 y3="-1.290436"
                                 z3="-0.007635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.571283"
                                 y3="1.692338"
                                 z3="0.021773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.800628"
                                 y3="2.751656"
                                 z3="0.028582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.645622"
                                 y3="-3.332595"
                                 z3="0.557875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.135934"
                                 y3="-2.319501"
                                 z3="0.369495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.144138"
                                 y3="3.380184"
                                 z3="-0.541521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.772197"
                                 y3="2.601726"
                                 z3="-0.377542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.310761"
                                 y3="2.41121"
                                 z3="0.029523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.251752"
                                 y3="0.075308"
                                 z3="0.0142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.327523"
                                 y3="-3.36819"
                                 z3="-1.930177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.768994"
                                 y3="-2.320383"
                                 z3="-2.153507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.958532"
                                 y3="-3.990185"
                                 z3="-1.532936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.851763"
                                 y3="3.343598"
                                 z3="1.951293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.434775"
                                 y3="2.518271"
                                 z3="2.147751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.368481"
                                 y3="4.20381"
                                 z3="1.546121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.679937"
                                 y3="-2.40078"
                                 z3="-0.006498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.992826"
                                 y3="-2.906295"
                                 z3="-0.010217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a37" order="S"/>
                           <bond atomRefs2="a7 a36" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                        </bondArray>
                        <formula concise="C13H17N3O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">262.15679999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H17N3O4/c1-3-19-12(17)9(13(18)20-4-2)8-15-11-7-5-6-10(14)16-11/h5-8,15H,3-4,14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,15,16,17,18,11,10,8,14,9,12,13,7,5,6,3,4,1,2/E:(1,2)(3,4)(12,13)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.1,18.1/rA:37OOO1O1NN2NC3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s6;s5s8;s9;s1s3s8;s2s4s8;s6s7;s1;s2;s11;s14s17;s15;s16;s10;s5;s11;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 2.644801 0.000000 2.326434 4.274877 0.000000 4.256871 2.318872 4.841550 0.000000 4.864400 4.267621 4.109657 2.604364 0.000000 6.334023 6.440132 4.729765 4.970611 2.366435 0.000000 8.138208 8.648666 6.142493 7.297799 4.694923 2.329984 0.000000 2.424216 2.432004 2.425063 2.416581 2.451595 4.214618 6.306096 0.000000 6.120803 5.683254 4.978583 3.897379 1.416131 1.358632 3.576983 3.767019 0.000000 3.667708 3.707856 2.756989 2.832115 1.358400 2.808669 4.944523 1.406580 2.457963 0.000000 7.307406 6.468203 6.355292 4.367741 2.443161 2.447820 4.177667 4.892865 1.416478 3.719633 0.000000 1.393448 3.010951 1.265700 3.813047 3.722565 4.971703 6.745195 1.486238 4.869710 2.421843 6.136215 0.000000 2.973467 1.382279 3.800532 1.285166 2.888987 5.107612 7.359134 1.470947 4.303460 2.471841 5.103740 2.657266 0.000000 7.670644 7.787241 5.943568 6.202351 3.619736 1.366533 1.383007 5.581147 2.340742 4.175160 2.795962 6.295441 6.440577 0.000000 1.493586 4.034873 2.726548 5.749745 6.155844 7.320623 8.865971 3.788741 7.311344 4.867252 8.579426 2.445616 4.466910 8.597643 0.000000 4.044165 1.496268 5.769620 2.713707 5.176530 7.491027 9.776353 3.793645 6.547952 4.918531 7.079670 4.506643 2.446788 8.791434 5.324823 0.000000 8.529582 7.857700 7.331262 5.781913 3.715167 2.820360 3.715139 6.150136 2.415842 4.872748 1.414445 7.285153 6.484746 2.431976 9.725319 8.494061 0.000000 8.711084 8.458328 7.178531 6.589565 4.191078 2.449192 2.460446 6.460262 2.775103 5.077514 2.449034 7.376018 7.078172 1.430843 9.756269 9.282062 1.406548 0.000000 2.490744 4.812194 3.289096 6.443752 6.736108 7.756790 9.174800 4.499680 7.822831 5.462898 9.098344 3.210375 5.206907 8.984090 1.532071 6.049862 10.196272 10.167884 0.000000 4.810366 2.491979 6.447184 3.276066 5.667310 7.950712 10.222753 4.499022 6.970544 5.516138 7.401635 5.232911 3.211496 9.208469 6.033892 1.531652 8.789197 9.627165 7.021011 0.000000 3.944332 4.584986 2.351165 3.925002 2.088825 2.437114 4.239886 2.156900 2.657652 1.093817 4.061460 2.559920 3.464327 3.738573 4.883737 5.893895 4.981307 4.875857 5.392751 6.487616 0.000000 4.976871 3.805879 4.699116 1.768569 1.043349 3.322469 5.645785 2.600288 2.148480 2.024777 2.666578 4.051040 2.455764 4.479703 6.384565 4.466686 4.068567 4.821621 7.006679 4.921640 2.983046 0.000000 7.411060 6.183369 6.792140 3.928576 2.689172 3.428720 5.269791 4.997194 2.191515 4.047460 1.093439 6.374472 4.885070 3.888847 8.777203 6.576349 2.196079 3.448929 9.333448 6.841833 4.629634 2.468234 0.000000 2.125929 4.713333 2.406711 6.180258 6.212969 7.087883 8.437595 4.016637 7.244206 4.878951 8.572370 2.573362 4.930264 8.300411 1.104194 6.072060 9.628647 9.530912 2.187994 6.628318 4.694752 6.581766 8.879887 0.000000 2.050192 4.138295 3.724017 6.124706 6.876867 8.212434 9.836304 4.448250 8.103876 5.650040 9.315857 3.270716 4.851925 9.513311 1.102101 5.227136 10.516259 10.627476 2.196286 5.801864 5.784421 6.984847 9.424536 1.811871 0.000000 4.720455 2.128211 6.199226 2.395472 4.950086 7.300710 9.615724 4.017575 6.245404 4.936219 6.610605 4.967290 2.583241 8.544000 6.074175 1.103794 8.014128 8.903350 6.649384 2.189226 5.974942 4.119524 6.005024 6.820671 6.106031 0.000000 4.155661 2.048644 6.152326 3.710886 6.085115 8.353292 10.604201 4.455129 7.475210 5.692260 8.064610 4.897299 3.265277 9.675234 5.235621 1.101768 9.476763 10.225807 5.825714 2.196093 6.598833 5.434999 7.585189 6.112311 4.990876 1.812033 0.000000 9.471481 8.596281 8.379519 6.411041 4.612286 3.915451 4.619867 7.063878 3.416508 5.846853 2.176636 8.268519 7.248057 3.431421 10.713626 9.091558 1.095092 2.169377 11.191659 9.326402 6.035592 4.793693 2.533115 10.653039 11.472953 8.529380 10.092970 0.000000 9.750730 9.552164 8.127479 7.672414 5.284694 3.432941 2.731424 7.532681 3.868944 6.141134 3.448066 8.399862 8.172236 2.200966 10.751231 10.370057 2.185090 1.094229 11.132741 10.696517 5.869200 5.906147 4.367299 10.481765 11.642196 9.975659 11.316523 2.518360 0.000000 2.800770 5.093289 2.818062 6.376661 6.285875 7.056622 8.334173 4.288418 7.244434 5.015452 8.549607 3.028316 5.207995 8.220707 2.179977 6.425229 9.561203 9.437530 1.102740 7.458198 4.795795 6.679801 8.879385 2.508557 3.107827 6.892209 6.335429 10.576476 10.363435 0.000000 2.717399 4.528956 3.971281 6.274234 6.891225 8.136429 9.702881 4.649143 8.052052 5.719911 9.240955 3.602331 5.088148 9.394996 2.182877 5.599816 10.400697 10.492215 1.103816 6.711733 5.821542 7.025121 9.369433 3.104534 2.549546 6.142892 5.232707 11.347028 11.484561 1.796000 0.000000 3.445524 5.813305 4.097561 7.522966 7.774245 8.668034 9.939259 5.546695 8.821157 6.474016 10.125705 4.190003 6.272290 9.854742 2.173349 7.000354 11.187802 11.088128 1.106352 7.908795 6.315839 8.080040 10.396890 2.554926 2.538090 7.654885 6.694994 12.201537 12.024655 1.790215 1.791444 0.000000 5.086407 2.805962 6.373244 2.809200 5.041503 7.283672 9.544906 4.286542 6.251836 5.077126 6.583282 5.227493 3.038028 8.482106 6.404916 2.180851 7.939258 8.815490 7.454289 1.102634 6.069669 4.262271 5.999728 6.866104 6.307948 2.510168 3.108362 8.437378 9.864483 7.767899 7.252988 8.388248 0.000000 4.523910 2.715683 6.272986 3.956647 6.110746 8.284028 10.482740 4.648117 7.430833 5.761634 7.998089 5.109376 3.594225 9.566277 5.576501 2.182379 9.368114 10.098902 6.701405 1.103612 6.628516 5.501142 7.542970 6.114172 5.201717 3.104967 2.549102 9.973656 11.167899 7.246097 6.482677 7.495450 1.796020 0.000000 5.813820 3.445805 7.528301 4.086582 6.575261 8.890783 11.184259 5.546227 7.838021 6.531258 8.136009 6.300283 4.194169 10.117187 6.986751 2.171285 9.512121 10.440879 7.912850 1.106195 7.531964 5.747382 7.470462 7.635218 6.672857 2.556487 2.535772 9.959980 11.496985 8.396632 7.510842 8.773272 1.790129 1.790920 0.000000 9.146216 9.648546 7.119798 8.234545 5.631252 3.270182 1.015231 7.317341 4.428383 5.949156 4.815581 7.753795 8.347373 2.101785 9.845596 10.752848 4.083957 2.695737 10.127220 11.178306 5.254876 6.546202 5.902478 9.388975 10.822710 10.562675 11.593526 4.826265 2.541341 9.261250 10.667533 10.864311 10.469992 11.451867 12.124436 0.000000 7.564541 8.363511 5.442337 7.263842 4.715495 2.483303 1.017640 5.954669 3.838347 4.677595 4.716517 6.184745 7.146575 2.069028 8.162842 9.591554 4.500525 3.365725 8.440404 10.077859 3.808862 5.731963 5.782322 7.671398 9.155477 9.525668 10.358516 5.478539 3.740762 7.582025 9.039163 9.144414 9.474021 10.252180 11.085452 1.761222 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H17N3O4</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="-3.165913"
                                 y3="-1.255612"
                                 z3="0.196108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.942382"
                                 y3="1.350351"
                                 z3="-0.196271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.222673"
                                 y3="-2.511557"
                                 z3="0.438424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.809674"
                                 y3="2.245441"
                                 z3="-0.362209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.27523"
                                 y3="0.702884"
                                 z3="-0.124713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.145497"
                                 y3="-0.72851"
                                 z3="0.105994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="4.912602"
                                 y3="-2.227478"
                                 z3="0.349423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.025635"
                                 y3="-0.129958"
                                 z3="0.0260">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.680714"
                                 y3="0.530901"
                                 z3="-0.103151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.370931"
                                 y3="-0.296348"
                                 z3="0.04566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.517762"
                                 y3="1.657064"
                                 z3="-0.296844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.77985"
                                 y3="-1.39334"
                                 z3="0.235595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.566164"
                                 y3="1.221372"
                                 z3="-0.187119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.497392"
                                 y3="-0.926196"
                                 z3="0.132685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.948681"
                                 y3="-2.51367"
                                 z3="0.384163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.478949"
                                 y3="2.733783"
                                 z3="-0.388703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.914536"
                                 y3="1.43629"
                                 z3="-0.266256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.428323"
                                 y3="0.144705"
                                 z3="-0.051298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.111815"
                                 y3="-3.257067"
                                 z3="-0.945494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.547116"
                                 y3="3.480491"
                                 z3="0.946864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.778167"
                                 y3="-1.298291"
                                 z3="0.209078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.851277"
                                 y3="1.643651"
                                 z3="-0.278981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.096476"
                                 y3="2.652326"
                                 z3="-0.462922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.438332"
                                 y3="-3.144314"
                                 z3="1.133213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.914147"
                                 y3="-2.15546"
                                 z3="0.776828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.841298"
                                 y3="3.26762"
                                 z3="-1.114499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.480014"
                                 y3="2.555488"
                                 z3="-0.812935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.601103"
                                 y3="2.277074"
                                 z3="-0.410942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.506353"
                                 y3="-0.040917"
                                 z3="-0.024185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.135474"
                                 y3="-3.615475"
                                 z3="-1.312015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.562133"
                                 y3="-2.599273"
                                 z3="-1.708992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.773385"
                                 y3="-4.133073"
                                 z3="-0.807826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.534833"
                                 y3="3.658758"
                                 z3="1.345995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.12903"
                                 y3="2.905378"
                                 z3="1.687527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.040654"
                                 y3="4.459929"
                                 z3="0.802679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.896834"
                                 y3="-2.473682"
                                 z3="0.386364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.202237"
                                 y3="-2.94514"
                                 z3="0.475653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a37" order="S"/>
                           <bond atomRefs2="a7 a36" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                        </bondArray>
                        <formula concise="C13H17N3O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">262.15679999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H17N3O4/c1-3-19-12(17)9(13(18)20-4-2)8-15-11-7-5-6-10(14)16-11/h5-8,15H,3-4,14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,15,16,17,18,11,10,8,14,9,12,13,7,5,6,3,4,1,2/E:(1,2)(3,4)(12,13)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.1,18.1/rA:37OOO1O1NN2NC3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s6;s5s8;s9;s1s3s8;s2s4s8;s6s7;s1;s2;s11;s14s17;s15;s16;s10;s5;s11;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4735410 0.1646335 0.1253278</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= 11935 NPrTT= 61197 LenC2= 9965 LenP2D= 31007.</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= 234 RedAO= T EigKep= 9.77D-04 NBF= 234</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234</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= 225 225 225 225 225 MxSgAt= 37 MxSgA2= 37.</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">-969.142820110918</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-969.263874665716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.121054554798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-969.320538571194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.056663905478</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.760455825114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.560082746079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-969.524107684373</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.763651859259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-969.555703582901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.031595898527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-969.560573389008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004869806107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-969.560866075876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000292686868</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-969.560885390726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019314850</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-969.560894679579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009288853</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-969.560941382966</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000046703387</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-969.560941166021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000216945</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-969.560941628413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000462393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-969.560941673531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000045117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-969.560941702568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-969.560941703111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-969.560941703263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000152</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-969.560941703288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-969.560941703275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000014</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">-969.560941703</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.650329183889e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.266156053346e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.831663556942e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=384676168.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      186088 IEndB=      186088 NGot=   402653184 MDV=    24465837</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    24465837 LenY=    24410640</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  27495 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    37.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     38 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=1111111111111111111111111111111111111</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="9">Keep J ints in memory in canonical form, NReq=384501079.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 9.12D+02 2.45D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 111 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 2.22D+02 3.06D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 7.92D-01 8.86D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 2.56D-04 1.41D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 2.88D-08 1.62D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">13 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 6.14D-12 3.33D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 1.13D-15 2.60D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 537 with 114 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 212.10 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">335.222 -1.822 206.203 -0.556 -11.768 94.880</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">581.075 -2.967 398.938 -1.284 -41.629 143.433</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">PT2487.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-18T00:06:47.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="74">-18.79277 -18.78289 -18.74917 -18.73283 -14.04342 -14.01825 -13.99601 -10.02384 -10.01225 -9.98967 -9.98508 -9.95624 -9.94766 -9.94035 -9.92704 -9.91962 -9.91353 -9.91147 -9.88669 -9.88079 -0.99744 -0.98389 -0.91957 -0.90771 -0.90352 -0.87355 -0.81770 -0.73539 -0.73148 -0.69459 -0.68631 -0.67038 -0.61184 -0.59151 -0.58736 -0.57455 -0.54867 -0.52612 -0.51369 -0.49063 -0.48208 -0.46584 -0.44826 -0.44088 -0.43502 -0.41788 -0.41199 -0.40509 -0.39599 -0.39058 -0.38993 -0.38158 -0.37170 -0.36404 -0.35639 -0.35608 -0.35050 -0.34427 -0.33895 -0.33206 -0.32572 -0.31795 -0.30975 -0.28822 -0.28292 -0.26297 -0.25620 -0.24479 -0.23334 -0.22972 -0.22405 -0.20729 -0.20649 -0.18438</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="160">-0.08519 -0.04363 -0.03546 -0.01934 0.05723 0.06122 0.07154 0.07844 0.09199 0.09659 0.10000 0.10752 0.11019 0.11194 0.11681 0.11794 0.12783 0.13830 0.15086 0.16023 0.16270 0.16667 0.16993 0.17542 0.17717 0.18351 0.18716 0.20019 0.20276 0.20722 0.21180 0.21795 0.22332 0.22707 0.24177 0.24533 0.24856 0.25667 0.26163 0.26547 0.27191 0.27631 0.28159 0.28659 0.29035 0.29728 0.30201 0.30860 0.31826 0.32734 0.33246 0.33997 0.34795 0.35727 0.36075 0.36664 0.36869 0.37808 0.38236 0.39332 0.39531 0.40009 0.40425 0.40760 0.41540 0.41769 0.42360 0.43449 0.43765 0.44633 0.44964 0.46347 0.48429 0.49416 0.51275 0.51696 0.52741 0.54815 0.56045 0.57384 0.58596 0.59060 0.59347 0.61402 0.62876 0.66245 0.67436 0.68687 0.70050 0.70611 0.74085 0.75623 0.76482 0.78369 0.80095 0.82318 0.83170 0.84995 0.85172 0.87172 0.88121 0.88643 0.89269 0.90866 0.92889 0.93031 0.93199 0.94365 0.95269 0.95983 0.97256 0.98162 1.03908 1.04536 1.06365 1.08974 1.09223 1.09462 1.10126 1.11054 1.12223 1.12753 1.15079 1.16108 1.18354 1.19259 1.20413 1.23402 1.25404 1.31104 1.34982 1.38131 1.39235 1.41152 1.48238 1.53147 1.67968 1.70158 1.78604 1.80207 22.28871 22.35884 22.47403 22.49787 22.50670 22.52951 22.58427 22.59741 22.62297 22.62734 22.62987 22.71901 22.72601 31.46990 31.51343 31.56755 41.52796 41.54066 41.56549 41.59501</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="37">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="37">O O O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="37">-0.249819 -0.232252 -0.294730 -0.363848 -0.394447 -0.105096 -0.637939 -0.057015 0.279320 -0.175477 -0.400654 0.219315 0.242877 0.168732 -0.263425 -0.261195 -0.117345 -0.361964 -0.670830 -0.670682 0.332153 0.386459 0.242304 0.231113 0.217936 0.231117 0.222219 0.233017 0.223163 0.251755 0.226289 0.211151 0.249233 0.230215 0.213635 0.314878 0.329839</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">O O O O N N N C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.249819 -0.232252 -0.294730 -0.363848 -0.007988 -0.105096 0.006777 -0.057015 0.279320 0.156675 -0.158350 0.219315 0.242877 0.168732 0.185624 0.192142 0.115672 -0.138801 0.018365 0.022401</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.04841892e+00 2.58280076e-01 -4.42713497e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.35221820e+02 -1.82247023e+00 2.06203452e+02 -5.56283898e-01 -1.17684930e+01 9.48797341e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-11.0830 -4.4393 0.0007 0.0008 0.0009 2.8984 4.9967 25.8551 39.1494</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="105">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="105">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="105">-10.9373 25.8334 39.1407 45.6079 58.6053 68.2039 87.7483 92.3857 106.6706 132.8053 164.6892 188.3042 208.8281 220.1399 221.1581 248.2379 261.7924 301.7428 323.5094 338.3455 379.5586 380.6054 408.4753 423.8238 443.2572 449.4095 456.8880 504.6884 506.8977 547.1362 570.7968 656.6433 662.2041 683.4241 697.1360 719.3325 746.3886 747.5178 768.8334 789.7851 809.7189 819.9536 822.9775 847.6876 865.1257 940.0388 947.8031 960.4612 968.7696 994.4575 1011.6893 1035.9517 1036.7634 1071.4755 1093.9782 1095.1904 1100.0924 1152.1486 1153.9144 1174.0528 1177.0520 1219.1492 1237.6891 1277.3711 1278.3714 1308.3123 1327.8984 1341.3282 1354.5654 1364.3557 1369.1558 1386.3179 1387.4649 1419.2229 1440.2370 1453.0364 1454.6592 1460.9987 1461.7260 1477.5628 1485.4466 1485.7843 1546.3958 1557.1433 1576.6509 1594.9417 1618.9356 1639.6399 2990.1066 2991.7747 3026.9302 3031.1105 3084.6886 3087.0617 3091.2898 3094.2458 3117.0785 3119.9879 3140.5503 3157.8270 3167.5771 3173.2458 3203.0515 3555.1852 3709.5686</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="105">4.3212 4.3515 3.7732 3.7765 4.1602 4.6509 4.3209 4.0147 7.7707 2.5397 2.9862 3.8514 1.7325 1.3755 4.0791 4.1969 2.7933 5.1187 2.9176 3.5617 3.1438 1.1859 3.5390 3.4357 11.4604 2.7371 3.7421 4.4748 1.2247 6.2898 6.6996 4.8852 4.5901 11.0709 4.7995 1.6166 7.7863 2.7270 3.2427 2.7603 1.3663 1.5903 3.2938 1.4668 3.2322 4.0541 1.3545 2.7098 1.3268 2.6427 2.8780 4.6487 1.1923 2.0387 2.1429 2.1028 1.6766 1.6864 1.6671 1.8995 1.7541 1.6121 3.0591 1.1260 1.1185 2.1709 2.2363 1.9770 1.5698 2.1915 2.4254 1.2442 1.2374 4.0137 4.1335 1.1503 1.1375 1.0462 1.0444 3.6767 1.0528 1.0530 3.7230 5.6053 6.2697 3.0836 1.7080 3.3576 1.0363 1.0362 1.0591 1.0591 1.0970 1.0969 1.1033 1.1033 1.1055 1.1061 1.0871 1.0932 1.0923 1.1002 1.0806 1.0450 1.1047</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="105">0.0003 0.0017 0.0034 0.0046 0.0084 0.0127 0.0196 0.0202 0.0521 0.0264 0.0477 0.0805 0.0445 0.0393 0.1175 0.1524 0.1128 0.2746 0.1799 0.2402 0.2668 0.1012 0.3479 0.3636 1.3267 0.3257 0.4602 0.6715 0.1854 1.1094 1.2861 1.2410 1.1859 3.0466 1.3743 0.4929 2.5557 0.8978 1.1293 1.0144 0.5278 0.6300 1.3144 0.6210 1.4253 2.1107 0.7169 1.4728 0.7337 1.5398 1.7355 2.9394 0.7551 1.3790 1.5110 1.4860 1.1955 1.3190 1.3078 1.5426 1.4318 1.4117 2.7610 1.0825 1.0769 2.1894 2.3234 2.0956 1.6970 2.4035 2.6788 1.4089 1.4035 4.7631 5.0516 1.4309 1.4182 1.3157 1.3148 4.7294 1.3686 1.3696 5.2455 8.0076 9.1826 4.6217 2.6376 5.3184 5.4589 5.4643 5.7173 5.7330 6.1503 6.1592 6.2121 6.2236 6.3286 6.3441 6.3175 6.4227 6.4571 6.5271 6.5320 7.7819 8.9564</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="105">0.1368 1.5412 1.2452 2.5711 0.5041 0.2763 0.2174 0.2463 0.5929 0.2138 2.4012 1.2505 2.6001 4.8765 12.6359 1.2361 3.5436 2.2218 32.9318 9.4045 17.1854 185.1124 3.9077 10.5487 2.1470 14.2252 1.6668 3.7803 111.9875 3.6792 23.1006 0.0611 0.1542 0.4461 2.8587 21.4812 26.4759 11.0369 5.8480 58.6698 0.8875 5.8482 2.7976 2.4949 15.8570 1.4445 67.3066 0.7376 5.2572 1.7229 82.7992 228.3875 77.3960 42.0822 28.5292 46.8590 28.7670 20.5181 25.1949 252.1456 357.4902 107.8985 748.7815 17.6512 7.9348 129.0064 45.6213 186.6325 6.8457 30.3854 74.6987 26.6930 24.0638 217.6104 37.2144 27.1296 22.0400 16.7895 13.3662 142.5208 9.0324 22.0278 222.9831 487.7179 193.5328 195.6168 683.2059 383.0450 28.9328 25.5705 42.3148 38.6963 44.3547 42.2394 0.8524 0.4119 31.4478 38.1834 7.3057 20.7853 3.9287 9.7960 191.5104 87.4015 36.3283</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="37">8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H17N3O4/c1-3-19-12(17)9(13(18)20-4-2)8-15-11-7-5-6-10(14)16-11/h5-8,15H,3-4,14H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,15,16,17,18,11,10,8,14,9,12,13,7,5,6,3,4,1,2/E:(1,2)(3,4)(12,13)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.1,18.1/rA:37OOO1O1NN2NC3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s6;s5s8;s9;s1s3s8;s2s4s8;s6s7;s1;s2;s11;s14s17;s15;s16;s10;s5;s11;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
