<?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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000092938</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-5.0571"
                        y3="-1.1721"
                        z3="-1.0585"/>
                  <atom elementType="O" id="a2" x3="5.1522" y3="1.0095" z3="1.0667"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.7533"
                        y3="-0.8357"
                        z3="1.1680"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.7705"
                        y3="0.8087"
                        z3="-1.1642"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.1495"
                        y3="0.5455"
                        z3="-0.3050"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.1279"
                        y3="-0.5082"
                        z3="0.2996"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.4974"
                        y3="3.5416"
                        z3="-0.9729"/>
                  <atom elementType="N"
                        id="a8"
                        x3="1.4726"
                        y3="-3.5018"
                        z3="0.9709"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.0521"
                        y3="1.3928"
                        z3="0.4803"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.0286"
                        y3="-1.3531"
                        z3="-0.4829"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.3509"
                        y3="0.6300"
                        z3="0.8112"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.3271"
                        y3="-0.5890"
                        z3="-0.8122"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.1523"
                        y3="0.0961"
                        z3="-0.3818"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.1471"
                        y3="-0.0887"
                        z3="0.3827"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.3228"
                        y3="1.7814"
                        z3="1.7700"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.3006"
                        y3="-1.7419"
                        z3="-1.7732"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.3012"
                        y3="2.5932"
                        z3="-0.3332"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.2778"
                        y3="-2.5535"
                        z3="0.3306"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.3899"
                        y3="-0.6714"
                        z3="0.0105"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.4222"
                        y3="0.6165"
                        z3="-0.0064"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.1309"
                        y3="-0.2126"
                        z3="1.4817"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.0100"
                        y3="1.2922"
                        z3="1.3912"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.1089"
                        y3="0.2682"
                        z3="-1.4643"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.9746"
                        y3="-1.2456"
                        z3="-1.4117"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.5282"
                        y3="-0.5774"
                        z3="-0.9777"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.4724"
                        y3="0.9293"
                        z3="-1.0169"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.4268"
                        y3="-0.9343"
                        z3="1.0204"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.5517"
                        y3="0.6139"
                        z3="0.9747"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.6403"
                        y3="2.2612"
                        z3="1.5560"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.9160"
                        y3="2.4935"
                        z3="2.3566"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.1224"
                        y3="0.9177"
                        z3="2.4144"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.8948"
                        y3="-2.4535"
                        z3="-2.3594"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.6621"
                        y3="-2.2229"
                        z3="-1.5604"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.1004"
                        y3="-0.8783"
                        z3="-2.4178"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.8569"
                        y3="-1.6725"
                        z3="-0.7895"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.9804"
                        y3="1.4626"
                        z3="0.8001"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a35" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a36" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
               </bondArray>
               <formula concise="C 12 H 16 N 4 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">264.15279999999984</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/C12H16N4O4/c1-11(7-13,5-3-9(17)18)15-16-12(2,8-14)6-4-10(19)20/h17,19H,3-6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,13,14,11,12,17,18,19,20,9,10,7,8,5,6,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,19)(18,20)/CRV:7.2,8.2,9.3,10.3,13.1,14.1,15.2,16.2,18.1,20.1/rA:36OOO1O1N2N2N1N1CCCCCCCCC2C2C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;;;s5;s6;s9;s10;s11;s12;s9;s10;s7s9;s8s10;s1s3s13;s2s4s14;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s1;s2;/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-6756.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=000092938.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) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000092938</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">16 16 16 16 14 14 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="36">0 0 0 0 2 2 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">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="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 2 2 3 4 5 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">19 35 20 36 19 20 6 9 10 17 18 11 15 17 12 16 18 13 21 22 14 23 24 19 25 26 20 27 28 29 30 31 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.356 0.981 1.3561 0.981 1.2243 1.2242 1.2461 1.466 1.462 1.1607 1.1607 1.5422 1.5317 1.4713 1.5422 1.5317 1.4713 1.5331 1.0991 1.0997 1.5331 1.0989 1.0999 1.5082 1.0946 1.0955 1.5082 1.0954 1.0948 1.0971 1.0968 1.0961 1.0968 1.097 1.0961</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">19 20 6 5 5 5 5 11 11 15 6 6 6 12 12 16 9 9 9 13 13 21 10 10 10 14 14 23 11 11 11 19 19 25 12 12 12 20 20 27 9 9 9 29 29 30 10 10 10 32 32 33 1 1 3 2 2 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">1 2 5 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">35 36 9 10 11 15 17 15 17 17 12 16 18 16 18 18 13 21 22 21 22 22 14 23 24 23 24 24 19 25 26 25 26 26 20 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 3 13 13 4 14 14</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="58">111.9209 111.9186 111.4611 111.4775 110.3393 107.7284 106.236 110.2316 112.3091 109.8259 110.2842 107.7437 106.2548 110.2478 112.3136 109.8264 116.4563 109.9701 108.6682 108.202 107.8674 105.0621 116.4616 110.2429 108.4378 108.3089 107.7429 105.0172 113.8126 109.8675 109.8161 107.2387 107.3423 108.6004 113.81 109.7785 109.8761 107.1735 107.411 108.631 111.3889 110.9471 112.4672 107.1674 107.3855 107.2201 110.9417 111.4071 112.472 107.1346 107.206 107.4129 123.3506 112.7443 123.9034 123.3491 112.7358 123.9134</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="4">A59 A60 A61 A62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="4">7 8 7 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="4">17 18 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="4">9 10 9 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="4">1 2 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="4">-1 -1 -2 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.0803</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="4">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.1265</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.1028</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9624</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="77">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">35 35 36 36 9 6 6 6 5 5 5 5 5 5 15 15 15 17 17 17 5 5 5 11 11 11 17 17 17 6 6 6 16 16 16 18 18 18 6 6 6 12 12 12 18 18 18 9 9 9 21 21 21 22 22 22 10 10 10 23 23 23 24 24 24 11 11 25 25 26 26 12 12 27 27 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">1 1 2 2 5 5 5 5 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">19 19 20 20 6 9 9 9 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="77">3 13 4 14 10 11 15 17 12 16 18 13 21 22 13 21 22 13 21 22 29 30 31 29 30 31 29 30 31 14 23 24 14 23 24 14 23 24 32 33 34 32 33 34 32 33 34 19 25 26 19 25 26 19 25 26 20 27 28 20 27 28 20 27 28 1 3 1 3 1 3 2 4 2 4 2 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="77">0.1682 179.7115 0.1696 179.7212 -179.968 -58.0293 62.3488 179.9917 58.0376 -62.3372 -179.9979 -57.4942 66.0142 -179.4906 -176.3578 -52.8495 61.6457 60.8269 -175.6648 -61.1696 55.4286 174.7274 -65.1841 175.8745 -64.8267 55.2618 -59.8669 59.432 179.5205 59.1417 -64.7455 -179.2055 178.0 54.1127 -60.3472 -59.1691 176.9436 62.4837 -174.7603 -55.4945 65.1698 64.8419 -175.8923 -55.228 -59.4339 59.8319 -179.5038 178.4289 58.1706 -61.2167 54.0123 -66.2461 174.3667 -59.1549 -179.4133 61.1995 178.4168 58.308 -61.0988 -56.7074 -176.8162 63.777 56.3984 -63.7104 176.8828 -177.8944 1.646 -56.1671 123.3733 60.3696 -120.09 -177.8969 1.6518 -56.33 123.2187 60.2438 -120.2075</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">184</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">216</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">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 11628 NPrTT= 59808 LenC2= 10112 LenP2D= 32479.</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= 232 RedAO= T EigKep= 1.98D-03 NBF= 232</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232</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 29 out of a maximum of 184</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="102">0.00091 0.00191 0.00251 0.00277 0.00329 0.00357 0.00390 0.00556 0.00744 0.01119 0.02258 0.02263 0.03622 0.03670 0.03745 0.03831 0.04431 0.04554 0.04605 0.04754 0.05101 0.05182 0.05258 0.05316 0.05527 0.05621 0.05655 0.05730 0.05768 0.05947 0.06803 0.07088 0.07173 0.07255 0.08532 0.08684 0.09326 0.09435 0.10304 0.10964 0.11693 0.12264 0.12517 0.13051 0.13129 0.14646 0.15689 0.15840 0.15978 0.15999 0.16034 0.16076 0.16100 0.18026 0.19172 0.20410 0.21363 0.21816 0.21978 0.22106 0.22773 0.23058 0.24454 0.24925 0.25015 0.25195 0.27722 0.27794 0.28952 0.29081 0.29254 0.29683 0.30686 0.31474 0.31964 0.33597 0.33707 0.33789 0.33860 0.33960 0.34010 0.34023 0.34050 0.34106 0.34116 0.34213 0.34260 0.34416 0.34525 0.34674 0.35477 0.38236 0.43014 0.47297 0.51051 0.51193 0.53688 0.83320 0.88511 0.93482 1.20145 1.27362</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.28902277D-08.</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">0.00088440 0.00000106 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000094 0.00000001 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="174">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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="174">2.64772 1.88198 2.64794 1.88203 2.36293 2.36256 2.41582 2.91862 2.91803 2.25352 2.25322 2.93424 2.94247 2.80286 2.93491 2.94358 2.80320 2.90828 2.08750 2.08764 2.90841 2.08655 2.08752 2.86581 2.08535 2.09459 2.86602 2.09470 2.08564 2.08294 2.08365 2.08589 2.08374 2.08342 2.08540 1.90824 1.90838 1.97814 1.97278 2.02710 1.81578 1.82569 1.93540 1.94285 1.90877 2.02204 1.82045 1.82849 1.93595 1.93946 1.90996 2.00824 1.87688 1.88614 1.90910 1.90995 1.86838 1.99806 1.87898 1.88827 1.91175 1.91173 1.87066 1.94469 1.94542 1.94739 1.89297 1.87023 1.85919 1.94645 1.94279 1.94959 1.87065 1.89208 1.85812 1.93309 1.91931 1.90807 1.89804 1.90514 1.89982 1.91787 1.93534 1.90603 1.89604 1.90225 1.90596 2.13241 1.93503 2.21568 2.13257 1.93494 2.21561 3.13121 3.13096 3.15764 3.12139 0.01249 -3.11811 -0.01806 3.11152 3.13506 -0.14645 1.98550 -2.29528 0.30379 -1.82923 2.44721 -1.19184 0.93996 2.95143 3.02384 -1.12755 0.88393 0.89454 3.02635 -1.24537 0.86811 2.96649 -1.23183 3.05956 -1.12524 0.95962 -1.07455 1.02384 3.10870 1.15392 -0.97610 -2.99239 -3.05874 1.09443 -0.92186 -0.92989 -3.05991 1.20699 -2.97010 -0.87370 1.22736 1.12444 -3.06234 -0.96128 -1.02154 1.07486 -3.10726 -2.98326 1.18258 -0.89359 1.18558 -0.93177 -3.00794 -0.85617 -2.97351 1.23351 2.98409 0.89579 -1.17872 -1.18706 3.00783 0.93331 0.86000 -1.22829 2.98038 -2.97313 0.18010 -0.82551 2.32773 1.17527 -1.95469 2.94649 -0.20782 -1.20623 1.92264 0.79307 -2.36123</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="174">0.00002 0.00000 0.00003 0.00000 -0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="174">0.00000 0.00000 0.00003 0.00000 0.00001 0.00000 -0.00002 -0.00006 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00003 0.00002 0.00001 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00006 0.00005 -0.00007 -0.00005 0.00001 0.00000 -0.00007 0.00006 0.00006 -0.00002 0.00000 -0.00002 0.00003 -0.00004 0.00001 0.00001 -0.00003 0.00001 0.00002 0.00002 -0.00007 0.00001 0.00003 -0.00001 -0.00004 0.00007 -0.00002 -0.00002 0.00004 -0.00003 -0.00004 0.00000 0.00001 0.00009 -0.00006 0.00001 0.00001 0.00001 -0.00006 0.00000 0.00002 0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00005 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00004 0.00001 -0.00017 -0.00021 0.00009 0.00006 0.00004 0.00004 -0.00004 -0.00032 -0.00031 -0.00032 0.00049 0.00051 0.00049 0.00026 0.00026 0.00026 0.00019 0.00019 0.00019 0.00022 0.00022 0.00022 -0.00037 -0.00036 -0.00036 -0.00029 -0.00027 -0.00028 -0.00032 -0.00030 -0.00031 0.00000 -0.00004 0.00000 0.00001 -0.00003 0.00001 -0.00003 -0.00007 -0.00003 -0.00009 -0.00013 -0.00008 -0.00003 -0.00007 -0.00002 0.00000 -0.00004 0.00001 0.00008 0.00009 0.00009 0.00010 0.00011 0.00012 0.00010 0.00011 0.00011 0.00065 0.00057 0.00055 0.00069 0.00061 0.00060 0.00070 0.00062 0.00061 0.00005 0.00002 0.00010 0.00006 0.00007 0.00004 0.00058 0.00057 0.00061 0.00060 0.00063 0.00063</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="174">0.00003 0.00000 0.00005 0.00000 -0.00001 -0.00001 -0.00003 0.00001 0.00006 0.00000 0.00000 -0.00004 -0.00001 0.00003 -0.00002 0.00004 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00003 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00002 0.00004 -0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00005 0.00006 0.00000 -0.00003 0.00002 -0.00002 -0.00003 0.00002 0.00003 -0.00004 0.00004 -0.00002 -0.00003 -0.00004 0.00004 0.00000 0.00004 0.00001 -0.00006 0.00003 0.00000 0.00003 -0.00002 -0.00004 0.00000 0.00001 0.00009 -0.00007 0.00007 -0.00008 -0.00002 0.00001 0.00002 0.00004 -0.00003 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00005 0.00004 -0.00002 0.00005 0.00007 0.00003 0.00000 -0.00011 0.00008 0.00025 -0.00015 0.00030 0.00029 0.00034 -0.00008 -0.00013 -0.00009 -0.00036 -0.00027 -0.00032 -0.00033 -0.00024 -0.00029 -0.00039 -0.00031 -0.00035 -0.00004 -0.00007 -0.00005 -0.00007 -0.00010 -0.00008 -0.00005 -0.00008 -0.00006 0.00007 0.00002 0.00006 0.00012 0.00007 0.00011 0.00009 0.00004 0.00008 0.00010 0.00011 0.00009 0.00002 0.00003 0.00002 0.00005 0.00006 0.00004 0.00037 0.00038 0.00036 0.00029 0.00030 0.00028 0.00031 0.00032 0.00030 0.00058 0.00043 0.00044 0.00064 0.00049 0.00050 0.00060 0.00044 0.00046 0.00002 -0.00009 0.00003 -0.00009 0.00000 -0.00012 0.00125 0.00143 0.00142 0.00160 0.00139 0.00157</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="174">0.00003 0.00001 0.00007 0.00000 0.00000 -0.00002 -0.00005 -0.00005 0.00004 0.00002 0.00002 -0.00004 0.00000 0.00006 0.00000 0.00005 -0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00004 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00003 0.00005 0.00003 -0.00007 -0.00004 -0.00002 0.00005 -0.00001 0.00006 0.00003 0.00000 -0.00002 -0.00005 0.00006 -0.00001 -0.00003 0.00005 -0.00005 -0.00002 -0.00002 0.00006 -0.00007 0.00005 0.00004 -0.00007 -0.00001 0.00007 0.00001 -0.00004 0.00000 -0.00003 -0.00003 0.00009 -0.00006 0.00015 -0.00014 -0.00001 0.00002 0.00002 -0.00003 -0.00003 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00004 -0.00001 -0.00001 0.00002 0.00000 -0.00004 0.00004 -0.00006 0.00006 -0.00011 -0.00017 0.00008 -0.00006 0.00012 0.00029 -0.00019 -0.00002 -0.00001 0.00003 0.00041 0.00038 0.00040 -0.00010 -0.00001 -0.00006 -0.00014 -0.00005 -0.00009 -0.00017 -0.00008 -0.00012 -0.00041 -0.00043 -0.00041 -0.00036 -0.00037 -0.00036 -0.00037 -0.00038 -0.00037 0.00007 -0.00002 0.00006 0.00014 0.00004 0.00013 0.00006 -0.00004 0.00005 0.00001 -0.00003 0.00001 -0.00001 -0.00004 -0.00001 0.00004 0.00001 0.00005 0.00045 0.00047 0.00045 0.00039 0.00041 0.00039 0.00042 0.00043 0.00041 0.00123 0.00099 0.00099 0.00133 0.00110 0.00110 0.00130 0.00106 0.00106 0.00007 -0.00007 0.00012 -0.00003 0.00007 -0.00008 0.00183 0.00201 0.00203 0.00220 0.00202 0.00220</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="174">2.64775 1.88198 2.64801 1.88203 2.36293 2.36254 2.41577 2.91857 2.91807 2.25354 2.25324 2.93420 2.94247 2.80293 2.93492 2.94363 2.80319 2.90826 2.08751 2.08765 2.90838 2.08654 2.08753 2.86585 2.08535 2.09459 2.86603 2.09467 2.08566 2.08295 2.08365 2.08591 2.08376 2.08341 2.08539 1.90823 1.90835 1.97813 1.97281 2.02715 1.81581 1.82562 1.93536 1.94284 1.90882 2.02203 1.82050 1.82852 1.93595 1.93944 1.90991 2.00829 1.87687 1.88611 1.90915 1.90990 1.86836 1.99804 1.87904 1.88820 1.91180 1.91177 1.87059 1.94467 1.94549 1.94740 1.89293 1.87023 1.85916 1.94642 1.94288 1.94953 1.87081 1.89195 1.85810 1.93310 1.91933 1.90804 1.89801 1.90514 1.89983 1.91787 1.93532 1.90604 1.89603 1.90224 1.90600 2.13240 1.93502 2.21570 2.13257 1.93490 2.21565 3.13115 3.13101 3.15753 3.12122 0.01258 -3.11817 -0.01794 3.11181 3.13487 -0.14647 1.98548 -2.29525 0.30420 -1.82885 2.44761 -1.19194 0.93995 2.95138 3.02369 -1.12760 0.88383 0.89437 3.02627 -1.24549 0.86770 2.96607 -1.23224 3.05920 -1.12561 0.95927 -1.07492 1.02346 3.10833 1.15399 -0.97612 -2.99232 -3.05861 1.09447 -0.92174 -0.92983 -3.05994 1.20704 -2.97010 -0.87372 1.22738 1.12443 -3.06238 -0.96129 -1.02150 1.07488 -3.10721 -2.98281 1.18305 -0.89314 1.18597 -0.93136 -3.00754 -0.85575 -2.97308 1.23392 2.98532 0.89679 -1.17773 -1.18573 3.00893 0.93441 0.86131 -1.22723 2.98144 -2.97306 0.18003 -0.82538 2.32770 1.17534 -1.95476 2.94832 -0.20581 -1.20421 1.92484 0.79509 -2.35904</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">0.000031 0.000006 0.007733 0.000884</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.574285e-08</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="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 2 2 3 4 5 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">19 35 20 36 19 20 6 9 10 17 18 11 15 17 12 16 18 13 21 22 14 23 24 19 25 26 20 27 28 29 30 31 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.4011 0.9959 1.4012 0.9959 1.2504 1.2502 1.2784 1.5445 1.5442 1.1925 1.1924 1.5527 1.5571 1.4832 1.5531 1.5577 1.4834 1.539 1.1047 1.1047 1.5391 1.1042 1.1047 1.5165 1.1035 1.1084 1.5166 1.1085 1.1037 1.1022 1.1026 1.1038 1.1027 1.1025 1.1035</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">19 20 6 5 5 5 5 11 11 15 6 6 6 12 12 16 9 9 9 13 13 21 10 10 10 14 14 23 11 11 11 19 19 25 12 12 12 20 20 27 9 9 9 29 29 30 10 10 10 32 32 33 1 1 3 2 2 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">1 2 5 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">35 36 9 10 11 15 17 15 17 17 12 16 18 16 18 18 13 21 22 21 22 22 14 23 24 23 24 24 19 25 26 25 26 26 20 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 3 13 13 4 14 14</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="58">109.334 109.3424 113.3389 113.0319 116.1442 104.0367 104.6041 110.8902 111.3172 109.3646 115.8545 104.3039 104.7646 110.922 111.1229 109.4329 115.0636 107.5374 108.0679 109.3836 109.432 107.0504 114.4803 107.6577 108.1898 109.5354 109.5341 107.1812 111.4222 111.4646 111.5771 108.4591 107.1562 106.5237 111.5232 111.3136 111.7034 107.1806 108.4083 106.4624 110.7577 109.9682 109.3243 108.7499 109.1565 108.8514 109.886 110.887 109.2077 108.6353 108.9907 109.2036 122.1781 110.8693 126.9492 122.1871 110.8638 126.945</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="3">A59 A60 A61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="3">7 8 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="3">17 18 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="3">9 10 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="3">1 2 1</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="3">-1 -1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">179.4054</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.3906</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.9193</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="76">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">35 35 36 36 9 6 6 6 5 5 5 5 5 5 15 15 15 17 17 17 5 5 5 11 11 11 17 17 17 6 6 6 16 16 16 18 18 18 6 6 6 12 12 12 18 18 18 9 9 9 21 21 21 22 22 22 10 10 10 23 23 23 24 24 24 11 11 25 25 26 26 12 12 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">1 1 2 2 5 5 5 5 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">19 19 20 20 6 9 9 9 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="76">3 13 4 14 10 11 15 17 12 16 18 13 21 22 13 21 22 13 21 22 29 30 31 29 30 31 29 30 31 14 23 24 14 23 24 14 23 24 32 33 34 32 33 34 32 33 34 19 25 26 19 25 26 19 25 26 20 27 28 20 27 28 20 27 28 1 3 1 3 1 3 2 4 2 4 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="76">0.7158 -178.6545 -1.0348 178.2771 179.6258 -8.391 113.7606 -131.5099 17.4057 -104.8073 140.2148 -68.2875 53.8559 169.1047 173.253 -64.6037 50.6452 51.2536 173.3969 -71.3542 49.7389 169.9676 -70.5786 175.3 -64.4713 54.9824 -61.5672 58.6615 178.1153 66.1147 -55.9262 -171.4511 -175.253 62.706 -52.8189 -53.2788 -175.3197 69.1554 -170.1743 -50.0591 70.3227 64.4257 -175.4591 -55.0772 -58.53 61.5852 -178.0329 -170.9283 67.7568 -51.1988 67.9285 -53.3863 -172.342 -49.0547 -170.3695 70.6748 170.9756 51.3252 -67.5359 -68.0134 172.3361 53.475 49.2746 -70.3758 170.763 -170.3478 10.3191 -47.298 133.3689 67.3379 -111.9952 168.8216 -11.907 -69.1121 110.1593 45.4398</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-5.0571"
                                 y3="-1.1721"
                                 z3="-1.0585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="5.1522" y3="1.0095" z3="1.0667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.7533"
                                 y3="-0.8357"
                                 z3="1.1680">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.7705"
                                 y3="0.8087"
                                 z3="-1.1642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.1495"
                                 y3="0.5455"
                                 z3="-0.3050">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.1279"
                                 y3="-0.5082"
                                 z3="0.2996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.4974"
                                 y3="3.5416"
                                 z3="-0.9729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="1.4726"
                                 y3="-3.5018"
                                 z3="0.9709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.0521"
                                 y3="1.3928"
                                 z3="0.4803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.0286"
                                 y3="-1.3531"
                                 z3="-0.4829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.3509"
                                 y3="0.6300"
                                 z3="0.8112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.3271"
                                 y3="-0.5890"
                                 z3="-0.8122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.1523"
                                 y3="0.0961"
                                 z3="-0.3818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.1471"
                                 y3="-0.0887"
                                 z3="0.3827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.3228"
                                 y3="1.7814"
                                 z3="1.7700">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.3006"
                                 y3="-1.7419"
                                 z3="-1.7732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.3012"
                                 y3="2.5932"
                                 z3="-0.3332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.2778"
                                 y3="-2.5535"
                                 z3="0.3306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.3899"
                                 y3="-0.6714"
                                 z3="0.0105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.4222"
                                 y3="0.6165"
                                 z3="-0.0064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.1309"
                                 y3="-0.2126"
                                 z3="1.4817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.0100"
                                 y3="1.2922"
                                 z3="1.3912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.1089"
                                 y3="0.2682"
                                 z3="-1.4643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.9746"
                                 y3="-1.2456"
                                 z3="-1.4117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.5282"
                                 y3="-0.5774"
                                 z3="-0.9777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.4724"
                                 y3="0.9293"
                                 z3="-1.0169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.4268"
                                 y3="-0.9343"
                                 z3="1.0204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.5517"
                                 y3="0.6139"
                                 z3="0.9747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.6403"
                                 y3="2.2612"
                                 z3="1.5560">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.9160"
                                 y3="2.4935"
                                 z3="2.3566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.1224"
                                 y3="0.9177"
                                 z3="2.4144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.8948"
                                 y3="-2.4535"
                                 z3="-2.3594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.6621"
                                 y3="-2.2229"
                                 z3="-1.5604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.1004"
                                 y3="-0.8783"
                                 z3="-2.4178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.8569"
                                 y3="-1.6725"
                                 z3="-0.7895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.9804"
                                 y3="1.4626"
                                 z3="0.8001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a35" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a36" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 16 N 4 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">264.15279999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H16N4O4/c1-11(7-13,5-3-9(17)18)15-16-12(2,8-14)6-4-10(19)20/h17,19H,3-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,13,14,11,12,17,18,19,20,9,10,7,8,5,6,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,19)(18,20)/CRV:7.2,8.2,9.3,10.3,13.1,14.1,15.2,16.2,18.1,20.1/rA:36OOO1O1N2N2N1N1CCCCCCCCC2C2C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;;;s5;s6;s9;s10;s11;s12;s9;s10;s7s9;s8s10;s1s3s13;s2s4s14;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 10.653904 0.000000 2.272171 10.076406 0.000000 10.025790 2.272208 9.942131 0.000000 5.253803 5.495897 5.027168 5.001390 0.000000 5.400873 5.304286 4.968651 5.042883 1.246104 0.000000 5.907433 7.401937 5.860469 6.840461 3.352542 4.545518 0.000000 7.223777 5.822410 6.775601 5.832256 4.543101 3.349702 7.887252 0.000000 4.998664 6.243727 4.374703 6.078505 1.466049 2.244739 2.632000 5.529187 0.000000 6.115539 4.998721 6.035192 4.374856 2.241484 1.461993 5.529816 2.632030 3.577294 0.000000 3.750581 7.517035 2.836743 7.392461 2.469657 2.775191 3.519785 5.631734 1.542154 4.126548 0.000000 7.411281 3.750554 7.356230 2.836842 2.770901 2.465585 5.631561 3.520514 4.125176 1.542203 5.099517 0.000000 2.386319 8.479220 2.415229 7.993166 3.037214 3.404291 3.867759 6.013683 2.614476 4.426096 1.533147 5.538811 0.000000 8.399983 2.386279 7.974398 2.415296 3.426764 3.049337 6.048811 3.846970 4.453948 2.614577 5.561308 1.533130 6.348311 0.000000 6.255971 5.573696 5.180825 5.957968 2.421385 2.758165 3.464317 5.636863 1.531736 4.089857 2.521549 4.394146 3.934025 4.178766 0.000000 5.435110 6.258854 5.917243 5.182321 2.755068 2.418334 5.638143 3.464234 4.090771 1.531673 4.397213 2.521785 4.151717 3.934913 5.035527 0.000000 5.367525 6.790743 5.091950 6.382832 2.349528 3.472959 1.160678 6.822292 1.471324 4.585157 2.503133 4.849783 3.108768 5.243327 2.457587 4.840708 0.000000 6.630899 5.314865 6.326630 5.073240 3.470587 2.346590 6.822836 1.160691 4.585207 1.471341 4.851094 2.503254 5.210919 3.093903 4.839954 2.457557 5.794859 0.000000 1.355956 9.746418 1.224280 9.353264 4.422825 4.529981 5.204133 6.580459 3.952536 5.483457 2.547996 6.767696 1.508181 7.568649 5.064916 5.131115 4.507306 5.980601 0.000000 9.703769 1.356058 9.363648 1.224236 4.581991 4.449674 6.673230 5.159036 5.550449 3.952581 6.822282 2.547938 7.601631 1.508173 5.198809 5.066677 6.063947 4.477691 8.905733 0.000000 3.991980 7.396573 2.713603 7.461445 2.773618 2.566499 4.529945 4.905606 2.178054 3.891379 1.099066 5.027665 2.147367 5.392628 2.707098 4.341120 3.443077 4.292328 2.734595 6.770891 0.000000 4.032917 8.173538 2.759868 8.203659 3.408389 3.778816 3.596766 6.576685 2.161766 5.178818 1.099692 6.072769 2.143463 6.390136 2.757508 5.493566 2.754297 5.856578 2.768787 7.592592 1.745116 0.000000 7.320566 4.027054 7.432186 2.732456 2.553672 2.763784 4.895102 4.532988 3.877901 2.181469 5.019822 1.098926 5.374165 2.148638 4.320143 2.721373 4.279462 3.445923 6.729954 2.756473 5.185170 5.950260 0.000000 8.039798 3.996234 8.157408 2.739829 3.767337 3.402353 6.565715 3.608771 5.172536 2.158968 6.067958 1.099900 6.356080 2.141972 5.491702 2.743587 5.846539 2.761402 7.522514 2.745511 5.958606 7.078991 1.744647 0.000000 2.599141 8.104713 3.101905 7.431492 2.715077 2.948076 4.246026 5.324994 2.861175 3.673876 2.165505 4.858134 1.094623 5.856496 4.239998 3.160853 3.460291 4.483554 2.109811 7.118770 2.517851 3.056014 4.738620 5.560185 0.000000 2.632278 8.873080 3.087024 8.245098 3.419908 4.094110 3.275160 6.931019 2.883451 5.074791 2.165477 5.998445 1.095463 6.842001 4.291022 4.684317 2.819595 6.042355 2.111776 7.965153 3.057214 2.478801 5.638096 6.815414 1.778537 0.000000 8.738131 2.599521 8.182026 3.100977 4.091016 3.403506 6.946558 3.226981 5.076184 2.861235 5.989375 2.164947 6.805325 1.095414 4.690035 4.269607 6.052229 2.777739 7.886052 2.109531 5.623316 6.821084 3.058856 2.493292 6.291407 7.431188 0.000000 8.075737 2.632027 7.449948 3.088027 2.989781 2.754936 5.362815 4.254816 3.720012 2.883318 4.905352 2.165739 5.885901 1.094811 3.202859 4.262417 4.524718 3.474206 7.125131 2.112187 4.781934 5.618369 2.502859 3.054749 5.571036 6.352616 1.778992 0.000000 7.147274 4.707803 6.231553 5.154396 2.651553 3.083938 3.550285 5.852114 2.185284 4.167860 3.487523 4.071524 4.777713 3.630800 1.097071 5.217641 2.729235 5.008927 6.024253 4.410091 3.715475 3.780319 3.905259 5.153042 4.951432 5.030713 4.273485 2.589393 0.000000 6.499865 6.378805 5.217395 6.897164 3.386199 3.785654 3.538659 6.600697 2.179579 5.161450 2.814220 5.482773 4.271697 5.203155 1.096846 6.039369 2.719070 5.864268 5.252500 6.132151 3.092638 2.599991 5.357355 6.581620 4.811151 4.512472 5.691674 4.179412 1.765501 0.000000 6.385888 5.444826 5.106188 6.062898 2.744887 2.562854 4.499920 4.915252 2.197909 3.856900 2.760296 4.322169 4.204052 3.978728 1.096079 4.978795 3.427269 4.283925 5.149323 5.157944 2.486278 3.086328 4.521600 5.376832 4.419224 4.795462 4.239099 3.052186 1.767358 1.765301 0.000000 6.225708 6.469620 6.852800 5.204950 3.782211 3.382693 6.601987 3.538882 5.162203 2.179457 5.485913 2.814546 5.175942 4.264299 6.038946 1.096849 5.864903 2.718968 6.059733 5.234889 5.378712 6.583672 3.111735 2.585097 4.140746 5.684899 4.487988 4.823949 6.133802 7.070535 5.932019 0.000000 4.546659 7.152353 5.109443 6.233836 3.082665 2.650263 5.854259 3.549649 4.170113 2.185412 4.076220 3.487800 3.601105 4.779169 5.219301 1.097012 5.010917 2.729174 4.332594 6.027206 3.931037 5.155628 3.727366 3.768662 2.555296 4.257880 5.004011 4.980229 5.613853 6.136105 5.094475 1.765082 0.000000 5.341706 6.420764 6.034748 5.121261 2.559996 2.742625 4.916932 4.499886 3.858126 2.197915 4.325538 2.760406 3.959142 4.212915 4.979033 1.096081 4.285015 3.427283 5.109035 5.169839 4.541801 5.375327 2.501539 3.067274 3.012303 4.242032 4.784276 4.443488 5.093038 5.932706 5.159982 1.765145 1.767623 0.000000 0.981041 11.482112 2.397910 10.919633 6.142368 6.193510 6.798950 7.756734 5.839055 6.899720 4.489519 8.255443 3.257150 9.217076 7.007619 6.235967 6.257700 7.275626 1.947894 10.559956 4.601384 4.652928 8.226521 8.863677 3.509260 3.536512 9.487242 8.890702 7.949149 7.187906 7.061062 6.975672 5.280452 6.226680 0.000000 11.498802 0.980964 10.983162 2.397899 6.295871 6.195669 7.961361 6.707809 7.040114 5.839056 8.372808 4.489451 9.309695 3.257045 6.385348 7.010765 7.455490 6.201930 10.616993 1.947900 8.310479 9.011422 4.641402 4.610991 8.928519 9.640608 3.509207 3.536490 5.452139 7.144633 6.336170 7.154132 7.954727 7.099936 12.348172 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5060372 0.1732743 0.1481901</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                        <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">17  C  1S</scalar>
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                        <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">18  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <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>
                     </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="232">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="232">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   N  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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0455 -0.0764 0.0025</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.0890</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-103.9307 -137.9199 -125.4204</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">13.5409 9.8174 20.4832</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">18.4930 -15.4962 -2.9967 13.5409 9.8174 20.4832</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">9.2368 -3.5050 -0.0960 -2.6660 -3.3104 0.2560 -0.1426 0.3288 0.6004 -0.0526</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5006.0622 -2500.5136 -786.9773 456.4861 507.3783 251.5635 159.5652 -21.3763 -9.3541 -1256.0291 -1412.0983 -503.6045 149.9048 -47.5642 -35.2768</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-5.069906"
                                 y3="-1.272328"
                                 z3="-0.826417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.994772"
                                 y3="1.00675"
                                 z3="1.280393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.961569"
                                 y3="-0.493671"
                                 z3="1.358674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.108758"
                                 y3="0.394354"
                                 z3="-0.956748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.073582"
                                 y3="0.667108"
                                 z3="-0.095821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.083688"
                                 y3="-0.601372"
                                 z3="-0.073038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.739373"
                                 y3="3.345044"
                                 z3="-1.205561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="1.499681"
                                 y3="-3.503606"
                                 z3="0.817784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.09254"
                                 y3="1.440091"
                                 z3="0.558426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="1.081618"
                                 y3="-1.366637"
                                 z3="-0.736997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.338192"
                                 y3="0.598673"
                                 z3="0.947447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.396714"
                                 y3="-0.563285"
                                 z3="-0.929954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.142623"
                                 y3="0.03804"
                                 z3="-0.238758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.09802"
                                 y3="-0.163634"
                                 z3="0.380451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.451524"
                                 y3="2.097202"
                                 z3="1.816133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.506198"
                                 y3="-1.82945"
                                 z3="-2.108511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.440024"
                                 y3="2.495066"
                                 z3="-0.424528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.300268"
                                 y3="-2.549555"
                                 z3="0.130958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.451067"
                                 y3="-0.576093"
                                 z3="0.220203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.473841"
                                 y3="0.418984"
                                 z3="0.11996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.991013"
                                 y3="-0.236088"
                                 z3="1.5822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.995887"
                                 y3="1.2290"
                                 z3="1.572394">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.152845"
                                 y3="0.344145"
                                 z3="-1.509835">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a24"
                                 x3="3.083931"
                                 y3="-1.169718"
                                 z3="-1.546607">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.570362"
                                 y3="-0.729013"
                                 z3="-0.788212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.392881"
                                 y3="0.830356"
                                 z3="-0.972364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a27"
                                 x3="3.233809"
                                 y3="-1.038279"
                                 z3="1.047732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.508577"
                                 y3="0.575609"
                                 z3="0.949813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a29"
                                 x3="0.479082"
                                 y3="2.624526"
                                 z3="1.549964">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.153795"
                                 y3="2.82084"
                                 z3="2.262157">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.224277"
                                 y3="1.315091"
                                 z3="2.561152">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a32"
                                 x3="1.203227"
                                 y3="-2.536384"
                                 z3="-2.588382">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a33"
                                 x3="-0.467818"
                                 y3="-2.329127"
                                 z3="-1.977668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.378255"
                                 y3="-0.950717"
                                 z3="-2.763697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.935517"
                                 y3="-1.646974"
                                 z3="-0.506773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.907978"
                                 y3="1.356452"
                                 z3="1.09163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a35" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a36" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 16 N 4 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">264.15279999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H16N4O4/c1-11(7-13,5-3-9(17)18)15-16-12(2,8-14)6-4-10(19)20/h17,19H,3-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,13,14,11,12,17,18,19,20,9,10,7,8,5,6,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,19)(18,20)/CRV:7.2,8.2,9.3,10.3,13.1,14.1,15.2,16.2,18.1,20.1/rA:36OOO1O1N2N2N1N1CCCCCCCCC2C2C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;;;s5;s6;s9;s10;s11;s12;s9;s10;s7s9;s8s10;s1s3s13;s2s4s14;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 10.532358 0.000000 2.322211 10.069067 0.000000 10.315038 2.322245 10.371174 0.000000 5.545327 5.121272 5.368027 5.115524 0.000000 5.087251 5.496234 5.084793 5.360402 1.278396 0.000000 5.705814 7.549589 5.629705 7.460923 3.419015 4.426974 0.000000 7.130321 5.724768 7.148428 5.600758 4.501476 3.423972 7.841517 0.000000 5.009436 6.145273 4.398775 6.468803 1.544468 2.363070 2.675610 5.588113 0.000000 6.152897 5.001560 6.455542 4.400822 2.358679 1.544154 5.511577 2.675585 3.779260 0.000000 3.756261 7.351853 2.871311 7.689263 2.628639 2.750325 3.540703 5.619143 1.552730 4.288928 0.000000 7.500924 3.755070 7.706295 2.876278 2.758004 2.624528 5.697210 3.536204 4.289951 1.553088 5.224377 0.000000 2.403502 8.334472 2.478521 8.290221 3.280264 3.129440 3.720228 5.933846 2.608465 4.479462 1.538993 5.614588 0.000000 8.330711 2.403614 8.125443 2.478410 3.172412 3.243538 6.182769 3.728452 4.490479 2.600343 5.518605 1.539062 6.274530 0.000000 6.298115 5.580165 5.221341 6.442460 2.444682 3.314600 3.513730 6.014395 1.557088 4.568061 2.561195 4.767771 3.962921 4.446552 0.000000 5.748659 6.298888 6.610760 5.239792 3.235874 2.449345 5.712556 3.514684 4.512030 1.557676 4.829618 2.562464 4.505263 3.960735 5.633707 0.000000 5.246981 6.821176 4.951124 6.898029 2.395930 3.398694 1.192512 6.794797 1.483212 4.622669 2.507056 4.932496 2.995051 5.320764 2.481127 5.032397 0.000000 6.567115 5.255270 6.704070 4.935007 3.450089 2.398409 6.765501 1.192354 4.671781 1.483391 4.880204 2.504595 5.154767 2.997796 5.244134 2.482805 5.767666 0.000000 1.401113 9.636040 1.250409 9.680766 4.702964 4.377285 4.976083 6.658741 3.931806 5.670256 2.524519 6.943711 1.516519 7.562045 5.068515 5.618566 4.349031 6.081149 0.000000 9.738545 1.401229 9.560037 1.250210 4.412528 4.674339 6.994488 4.971850 5.676223 3.928102 6.864460 2.526188 7.634417 1.516635 5.472900 5.075798 6.291294 4.345561 8.980769 0.000000 4.044108 7.101895 2.990070 7.566403 2.809638 2.551692 4.545265 4.842102 2.159847 4.012216 1.104658 5.066568 2.171921 5.229503 2.805172 4.732463 3.433620 4.276770 2.832403 6.660450 0.000000 4.038872 7.999080 2.622438 8.531029 3.538404 3.812953 3.711266 6.570930 2.166891 5.356927 1.104732 6.209200 2.172600 6.363636 2.699438 5.930242 2.830429 5.900183 2.684089 7.652615 1.776612 0.000000 7.432912 4.037445 7.716552 3.007631 2.535168 2.821430 4.924159 4.544184 4.001416 2.161383 5.125664 1.104157 5.454477 2.173563 4.573621 2.791841 4.325860 3.434034 6.888507 2.837050 5.202779 6.065686 0.000000 8.186224 4.047253 8.580663 2.625677 3.813255 3.539525 6.615410 3.680656 5.355854 2.168756 6.224703 1.104667 6.476043 2.173927 5.871987 2.719502 5.929239 2.810628 7.762100 2.689473 6.034580 7.241975 1.777653 0.000000 2.558197 8.032636 3.222170 7.762682 3.069039 2.590620 4.178835 5.181007 2.949983 3.707580 2.197536 4.971860 1.103518 5.815151 4.388573 3.524113 3.435784 4.375046 2.139471 7.194683 2.489472 3.096344 4.897049 5.721924 0.000000 2.693509 8.686700 3.106053 8.512826 3.579294 3.716099 3.018630 6.776800 2.829606 4.990323 2.202663 5.955119 1.108410 6.704471 4.246434 4.854711 2.623935 5.887850 2.126046 7.952843 3.102956 2.606208 5.592885 6.802878 1.772592 0.000000 8.515803 2.708738 8.219338 3.096096 3.768700 3.528853 7.001671 3.022898 5.009894 2.815138 5.808345 2.199452 6.593362 1.108470 4.899323 4.245902 6.041258 2.619735 7.743110 2.126512 5.312997 6.650183 3.101730 2.601987 6.095469 7.175348 0.000000 8.000204 2.544863 7.557355 3.229360 2.651589 3.025120 5.510035 4.204200 3.724051 2.941744 4.846825 2.200708 5.799806 1.103674 3.439180 4.375749 4.600498 3.449229 7.091925 2.139030 4.615742 5.577961 2.495995 3.099889 5.524345 6.211834 1.772056 0.000000 7.184979 4.804302 6.273789 5.717620 2.589310 3.654760 3.610209 6.255535 2.203640 4.639249 3.521952 4.470956 4.796477 4.000055 1.102245 5.763947 2.756510 5.427619 6.026492 4.781990 3.779619 3.744784 4.167013 5.547097 5.100235 4.957146 4.610521 2.945691 0.000000 6.452073 6.485341 5.128490 7.447735 3.421268 4.278996 3.555666 7.008978 2.193837 5.614888 2.840650 5.852178 4.237216 5.525019 1.102622 6.594203 2.721458 6.277387 5.155651 6.482917 3.241618 2.530421 5.594266 6.956261 4.890079 4.408817 5.968141 4.491802 1.792218 0.000000 6.453718 5.382739 5.211479 6.454815 2.751019 3.260606 4.539201 5.406589 2.186416 4.446888 2.754258 4.752442 4.241120 4.240253 1.103808 5.676925 3.432880 4.813062 5.188678 5.369798 2.546735 2.943956 4.813146 5.830283 4.571730 4.770824 4.448275 3.257566 1.797730 1.794626 0.000000 6.637361 6.472791 7.599779 5.148264 4.213232 3.424526 6.720289 3.553219 5.566444 2.193336 5.905279 2.840407 5.570889 4.246664 6.603641 1.102670 6.081490 2.721103 6.610743 5.173609 5.734831 7.008761 3.219081 2.547571 4.554907 5.922049 4.425936 4.889505 6.654719 7.601522 6.587057 0.000000 4.860187 7.182125 5.890151 6.289501 3.579370 2.600059 5.865937 3.614554 4.585745 2.205993 4.541653 3.524407 3.972641 4.792211 5.829715 1.102499 5.160452 2.760620 4.875452 6.030932 4.401545 5.626219 3.772681 3.760979 2.897562 4.421421 4.951907 5.085918 6.154632 6.705882 5.825850 1.791178 0.000000 5.791282 6.441938 6.761402 5.239460 3.134924 2.752286 5.036437 4.538925 4.349219 2.185228 4.853070 2.754432 4.444046 4.231110 5.563559 1.103545 4.544367 3.432990 5.689143 5.192820 5.001094 5.910811 2.529428 2.974887 3.556127 4.539005 4.763282 4.545118 5.603589 6.467692 5.818157 1.796010 1.798248 0.000000 0.995899 11.388916 2.399703 11.240351 6.452374 5.960311 6.558671 7.777126 5.841151 7.026505 4.483127 8.413057 3.272821 9.197405 7.034836 6.640373 6.113322 7.319695 1.969485 10.630884 4.681188 4.608209 8.390011 9.091725 3.499447 3.580354 9.320061 8.852358 7.976400 7.105857 7.127710 7.489046 5.703034 6.741083 0.000000 11.450035 0.995926 11.029112 2.400050 5.993781 6.410116 8.228825 6.567208 7.021292 5.835481 8.282170 4.483432 9.242376 3.272964 6.443359 7.040604 7.588696 6.116434 10.573737 1.969705 8.072849 8.917745 4.679039 4.617041 8.931137 9.541637 3.589963 3.490809 5.593835 7.306380 6.306009 7.129610 7.978399 7.124915 12.322492 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4939243 0.1664124 0.1442994</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 218 218 218 219 220 MxSgAt= 36 MxSgA2= 36.</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 11628 NPrTT= 59808 LenC2= 10065 LenP2D= 32098.</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= 232 RedAO= T EigKep= 2.49D-03 NBF= 232</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232</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= 223 223 223 223 223 MxSgAt= 36 MxSgA2= 36.</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">-984.990371899779</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-985.018183306727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027811406947</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-983.158005690380</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.860177616346</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-985.200444155757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.042438465376</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-985.386951912857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.186507757100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-985.410762203001</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023810290144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-985.442011734865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.031249531864</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-985.443014953540</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001003218676</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-985.443079690962</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000064737422</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-985.443096512129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016821167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-985.443104619058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008106929</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-985.443114516872</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009897814</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-985.443119831978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005315106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-985.442928166668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000191665310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-985.442926312615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001854053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-985.442928703686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002391072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-985.442928669412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000034274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-985.442928716930</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000047518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-985.442928726889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009959</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-985.442928726905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-985.442928726921</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-985.442928726955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</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">-985.442928727</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.821759755249e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.357418388338e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.862052845062e+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=371777336.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      182878 IEndB=      182878 NGot=   402653184 MDV=    37200401</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    37200401 LenY=    37146136</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=  27028 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">1.79173534e-02 -3.00453715e-02 9.75305851e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="36">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="36">8 8 8 8 7 7 7 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002425905 -0.003502662 -0.030033686</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003087045 0.002129517 0.029986390</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016913771 -0.007821837 0.041214936</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016192876 0.009118455 -0.041334367</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004166249 0.021718381 -0.031418532</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005698325 -0.020054868 0.032866867</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011874014 0.056074455 -0.037015655</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011798790 -0.056021057 0.036991988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012493319 0.006333805 0.010164230</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013473756 -0.006923878 -0.011060207</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020531053 -0.002394809 0.010715081</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021328050 0.001577649 -0.010913978</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005949999 0.004252142 -0.006391312</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005959184 -0.004627572 0.006271234</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002960563 0.011436497 0.015307139</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002799755 -0.011608865 -0.015620018</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006706803 -0.049011272 0.032827308</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006550689 0.048727999 -0.032930475</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024710168 0.014930637 -0.003088391</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024815912 -0.014570283 0.003298603</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006813248 -0.001013834 0.001638125</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000971797 0.003966965 0.002522746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007117229 0.000992324 -0.001569959</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001050940 -0.003861234 -0.002544800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002463408 -0.001935710 -0.008589002</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000207765 0.003253087 -0.008787945</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000020960 -0.003162297 0.008864781</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002492390 0.002214269 0.008576928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003684313 0.003082357 -0.002743317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003250080 0.003705366 0.000842071</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001898115 -0.006909916 -0.002226476</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003251197 -0.003710283 -0.000830702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003725930 -0.003033140 0.002754579</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001886542 0.006898228 0.002244479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009206897 -0.005455418 0.004590175</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009429143 0.005206803 -0.004578840</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.056074455</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016845176</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">-985.469388120943</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-985.469405763744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017642800</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-985.469405810452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000046708</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-985.469405918197</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000107745</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-985.469405963271</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000045075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-985.469405978458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-985.469405978857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000399</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-985.469405978999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-985.469405979015</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">-985.469405979</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.808345276055e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.302961421493e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.835823297543e+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=371777336.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      182878 IEndB=      182878 NGot=   402653184 MDV=    37200401</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    37200401 LenY=    37146136</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=  27028 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="232">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="232">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="232">-18.823682 -18.822314 -18.781675 -18.780380 -14.092689 -14.092448 -14.038911 -14.038175 -10.053465 -10.052086 -10.010496 -10.010460 -9.969045 -9.968066 -9.935768 -9.933876 -9.933858 -9.933452 -9.930142 -9.929640 -1.030496 -1.029169 -0.997404 -0.950740 -0.949391 -0.863607 -0.859820 -0.811254 -0.775693 -0.734704 -0.725652 -0.654462 -0.643794 -0.641602 -0.615513 -0.576805 -0.555483 -0.554392 -0.493073 -0.481812 -0.471235 -0.455405 -0.451535 -0.448517 -0.436774 -0.431277 -0.426539 -0.417144 -0.404336 -0.402984 -0.392028 -0.385604 -0.378023 -0.374594 -0.371324 -0.356594 -0.353628 -0.349493 -0.345744 -0.344023 -0.340205 -0.333916 -0.328327 -0.321845 -0.319286 -0.317475 -0.316852 -0.309667 -0.307651 -0.289842 -0.288501 -0.248299 -0.247030 -0.224026 -0.133340 -0.065476 -0.064033 -0.051678 -0.034311 -0.033049 -0.028437 0.026356 0.027691 0.044169 0.050726 0.066589 0.082153 0.089112 0.090659 0.096840 0.097103 0.106699 0.111810 0.120143 0.123344 0.125799 0.129147 0.133852 0.144778 0.148581 0.149967 0.155504 0.161075 0.166599 0.174544 0.186264 0.189131 0.196383 0.198561 0.205458 0.210630 0.222384 0.225706 0.239265 0.242454 0.247494 0.259696 0.266772 0.269596 0.277052 0.285407 0.287419 0.315102 0.321531 0.325382 0.332189 0.336771 0.341998 0.346661 0.349899 0.368537 0.369469 0.376756 0.382312 0.388177 0.393468 0.398860 0.400660 0.417340 0.427240 0.442135 0.446735 0.463790 0.475413 0.479182 0.482185 0.485256 0.487201 0.513443 0.542994 0.562326 0.577255 0.586657 0.588686 0.594369 0.604160 0.609512 0.619996 0.635985 0.636531 0.657295 0.662896 0.685118 0.688818 0.703385 0.727316 0.736350 0.750906 0.777193 0.791998 0.796221 0.799937 0.812840 0.823808 0.842858 0.852087 0.859094 0.862340 0.886469 0.891567 0.917829 0.924154 0.935622 0.955125 0.962376 1.006069 1.010923 1.051304 1.055547 1.067494 1.081610 1.087975 1.093918 1.109419 1.139731 1.160490 1.185207 1.195977 1.233565 1.246142 1.260659 1.283799 1.333608 1.335128 1.414920 1.435419 1.481053 1.503303 1.555070 1.558344 1.678165 1.679502 22.355745 22.361974 22.451489 22.475120 22.565455 22.584877 22.588868 22.593837 22.628031 22.630263 22.654581 22.657025 31.369911 31.467397 31.469379 31.513326 41.440928 41.442696 41.511719 41.513045</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="232">29.116070 29.116067 29.117183 29.117192 22.046178 22.045316 22.047731 22.047736 15.957948 15.957934 15.958462 15.958518 15.947808 15.947703 15.955053 15.956546 15.955164 15.956439 15.955860 15.955860 2.511878 2.511740 2.116224 2.855193 2.854975 2.120426 2.215067 1.642894 1.563167 1.506500 1.508063 1.521364 1.528724 1.617390 1.528802 1.669990 1.757565 1.766475 1.436170 1.282846 1.371587 1.454305 1.162586 1.262779 1.358279 2.144526 2.260049 1.661670 1.442048 1.386037 1.293395 1.460580 1.342700 1.260240 1.421355 1.481694 1.902713 1.504114 1.728971 2.013693 1.741400 1.343340 1.318249 1.671206 1.795795 1.590334 1.680848 1.543263 1.562276 2.406683 2.407259 2.437618 2.437831 1.935619 2.161598 2.256168 2.256654 1.958453 1.833432 1.834665 1.978714 1.562690 1.567910 1.336223 1.448137 1.180821 2.029071 1.334831 1.126483 1.698209 1.512118 1.349993 1.606746 1.255768 1.420390 1.580709 1.974080 1.702627 1.230152 1.412927 1.485298 1.427372 1.915831 1.802856 1.320495 1.304363 1.494671 1.407187 1.487683 1.883578 1.731622 1.611436 1.787068 1.462091 1.251758 1.610241 1.847510 1.377193 1.329133 1.517062 1.896559 1.407872 1.798763 1.746509 1.449327 2.117564 1.847894 1.797298 1.984726 2.023096 2.016790 1.468627 1.546682 1.969324 2.145415 2.350455 1.947453 1.844793 1.608802 2.021135 1.713721 2.206063 2.074504 2.350963 2.539218 2.366838 2.773399 2.046440 2.070355 2.187112 1.941548 2.127943 2.693568 2.587163 2.004178 2.492526 2.363858 2.101615 2.481368 2.428195 2.181572 2.092017 2.006481 2.128533 2.134364 2.441745 2.723051 2.909934 3.118073 2.600360 2.916647 2.665944 3.040884 3.312191 3.090150 3.069576 2.810273 2.834448 2.983580 2.767403 2.933078 2.935859 3.084079 2.986993 3.245535 2.980091 2.638836 2.744843 2.748068 2.749843 2.797755 2.782351 2.695375 2.591462 3.105173 2.733829 2.775140 2.817860 2.952682 3.108970 2.890661 3.234923 3.864047 3.751299 3.658466 3.309473 3.784354 3.296283 4.825936 4.764484 5.166079 5.176491 57.407651 57.405965 57.414315 57.415728 57.405524 57.395333 57.407191 57.409218 57.390401 57.395157 57.377159 57.377389 80.096190 80.060168 80.060763 80.042370 105.854637 105.854570 105.842810 105.842740</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.808345276055D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT9989.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-19T16:57:07.000+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="36">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">O O O O N N N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.392093 -0.391810 -0.215115 -0.215168 -0.055515 -0.052258 0.028119 0.028121 0.240674 0.240111 -0.450186 -0.451570 -0.502314 -0.502050 -0.758376 -0.758959 -0.232914 -0.233436 0.168368 0.168521 0.269387 0.242930 0.271744 0.240863 0.250121 0.276636 0.276229 0.250993 0.234379 0.243543 0.264553 0.243617 0.234735 0.264797 0.386710 0.386610</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">-14.09245 -14.03891 -14.03818 -10.05346 -10.05209 -10.01050 -10.01046 -9.96905 -9.96807 -9.93577 -9.93388 -9.93386 -9.93345 -9.93014 -9.92964 -1.03050 -1.02917 -0.99740 -0.95074 -0.94939 -0.86361 -0.85982 -0.81125 -0.77569 -0.73470 -0.72565 -0.65446 -0.64379 -0.64160 -0.61551 -0.57681 -0.55548 -0.55439 -0.49307 -0.48181 -0.47124 -0.45541 -0.45153 -0.44852 -0.43677 -0.43128 -0.42654 -0.41714 -0.40434 -0.40298 -0.39203 -0.38560 -0.37802 -0.37459 -0.37132 -0.35659 -0.35363 -0.34949 -0.34574 -0.34402 -0.34021 -0.33392 -0.32833 -0.32185 -0.31929 -0.31748 -0.31685 -0.30967 -0.30765 -0.28984 -0.28850 -0.24830 -0.24703 -0.22403</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="158">-0.13334 -0.06548 -0.06403 -0.05168 -0.03431 -0.03305 -0.02844 0.02636 0.02769 0.04417 0.05073 0.06659 0.08215 0.08911 0.09066 0.09684 0.09710 0.10670 0.11181 0.12014 0.12334 0.12580 0.12915 0.13385 0.14478 0.14858 0.14997 0.15550 0.16108 0.16660 0.17454 0.18626 0.18913 0.19638 0.19856 0.20546 0.21063 0.22238 0.22571 0.23926 0.24245 0.24749 0.25970 0.26677 0.26960 0.27705 0.28541 0.28742 0.31510 0.32153 0.32538 0.33219 0.33677 0.34200 0.34666 0.34990 0.36854 0.36947 0.37676 0.38231 0.38818 0.39347 0.39886 0.40066 0.41734 0.42724 0.44214 0.44674 0.46379 0.47541 0.47918 0.48219 0.48526 0.48720 0.51344 0.54299 0.56233 0.57725 0.58666 0.58869 0.59437 0.60416 0.60951 0.62000 0.63598 0.63653 0.65729 0.66290 0.68512 0.68882 0.70339 0.72732 0.73635 0.75091 0.77719 0.79200 0.79622 0.79994 0.81284 0.82381 0.84286 0.85209 0.85909 0.86234 0.88647 0.89157 0.91783 0.92415 0.93562 0.95513 0.96238 1.00607 1.01092 1.05130 1.05555 1.06749 1.08161 1.08797 1.09392 1.10942 1.13973 1.16049 1.18521 1.19598 1.23357 1.24614 1.26066 1.28380 1.33361 1.33513 1.41492 1.43542 1.48105 1.50330 1.55507 1.55834 1.67817 1.67950 22.35574 22.36197 22.45149 22.47512 22.56546 22.58488 22.58887 22.59384 22.62803 22.63026 22.65458 22.65702 31.36991 31.46740 31.46938 31.51333 41.44093 41.44270 41.51172 41.51304</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="232">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  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">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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>
                        </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="232">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="232">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   N  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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="232">1.13238 0.85936 0.95527 0.88959 1.08220 1.18456 1.17637 0.30005 0.42389 0.40921 1.13238 0.85936 0.95528 0.88959 1.08282 1.20302 1.15717 0.29848 0.44429 0.39096 1.13255 0.85915 0.97819 0.85393 1.20133 1.10050 1.07169 0.38268 0.40025 0.25045 1.13255 0.85915 0.97834 0.85374 1.19638 1.08137 1.09560 0.36248 0.39422 0.27579 1.16014 0.82983 0.91305 0.91428 1.01605 0.94721 0.82071 0.26346 -0.04538 0.25320 1.16015 0.82982 0.91300 0.91591 1.01783 0.94699 0.81871 0.26430 -0.04486 0.25370 1.16047 0.82958 0.95657 0.75684 0.83069 0.94781 0.92134 0.21360 0.18312 0.19104 1.16047 0.82958 0.95643 0.75688 0.82144 0.98018 0.89857 0.21604 0.17444 0.19739 1.17445 0.81379 0.74319 0.53105 0.85004 0.84233 0.85487 -0.00483 0.02043 -0.00302 1.17445 0.81379 0.74290 0.53064 0.85359 0.83196 0.86183 -0.00284 0.02623 -0.01286 1.17426 0.81417 0.72321 0.66217 0.86416 0.91483 0.89254 0.08463 0.15576 0.12192 1.17426 0.81418 0.72310 0.66228 0.85829 0.92318 0.89034 0.08279 0.17316 0.11137 1.17419 0.81414 0.72339 0.66386 0.86464 0.93092 0.90700 0.10343 0.18882 0.14042 1.17419 0.81414 0.72327 0.66429 0.86093 0.93518 0.90615 0.10468 0.19700 0.13212 1.17424 0.81428 0.72687 0.71995 0.92836 0.92507 0.85586 0.21653 0.19649 0.13792 1.17425 0.81427 0.72695 0.72087 0.93285 0.93754 0.83861 0.21714 0.20564 0.12390 1.17464 0.81367 0.78522 0.34184 0.79130 0.86493 0.85282 0.23102 0.16872 0.17354 1.17464 0.81366 0.78497 0.34316 0.78551 0.88757 0.83598 0.23321 0.15376 0.18835 1.17471 0.81396 0.81058 0.23777 0.86220 0.74133 0.81008 0.13586 0.15582 0.07358 1.17471 0.81396 0.81067 0.23710 0.88194 0.73511 0.79673 0.13412 0.16411 0.06624 0.50714 0.24416 0.50748 0.24553 0.50720 0.24045 0.50726 0.24396 0.50514 0.21759 0.50343 0.22055 0.50333 0.21848 0.50610 0.22064 0.50700 0.24512 0.50675 0.25195 0.50780 0.25462 0.50662 0.25199 0.50699 0.24697 0.50753 0.25203 0.47205 0.14656 0.47198 0.14643</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="36">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">O O O O N N N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.412871 -0.413359 -0.230725 -0.229625 -0.072560 -0.075555 0.008948 0.008614 0.177689 0.180303 -0.407661 -0.412944 -0.510806 -0.511955 -0.695567 -0.692012 -0.197703 -0.200813 0.184103 0.185308 0.248698 0.246989 0.252350 0.248780 0.277278 0.276027 0.278193 0.273265 0.247885 0.241300 0.237585 0.241393 0.246031 0.240436 0.381390 0.381592</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">8.37880963e-02 1.03720676e-01 6.64132264e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.2130 0.2636 0.1688</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.3786</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-115.9531 -135.2799 -122.3691</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">13.5807 8.9441 18.0326</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.5809 -10.7459 2.1650 13.5807 8.9441 18.0326</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-6.5057 16.6145 -6.3118 -0.5953 -6.6574 13.4057 13.6388 -1.9605 6.0031 -0.0361</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5692.4064 -2403.7568 -882.4622 574.4962 666.8031 321.8480 88.6013 36.6819 -67.8960 -1317.9681 -1456.1714 -508.8396 76.1614 -60.7672 10.1640</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">-985.469406</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.279E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.099E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">6.3796905,-7.9892817,1.6095912,10.0969203,6.649749,13.4067795</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H16N4O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0837881 0.1037207 0.0664132</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-5.06990591"
                        y3="-1.27232754"
                        z3="-0.82641704">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000001034 -0.000014245 -0.000017239</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000008474 0.000002135 0.000034891</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000003624 -0.000006077 -0.000008588</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000004676 0.000005255 0.000011120</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000010142 -0.000026227 0.000006538</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000007239 0.000036172 0.000007707</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000002260 0.000014416 -0.000008724</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000000285 -0.000018262 0.000005490</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000009398 -0.000011662 0.000019756</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000007514 0.000015560 -0.000004875</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000009532 0.000001176 -0.000015685</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000012600 -0.000001385 0.000005563</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000029294 -0.000003915 0.000003307</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000001639 -0.000014343 0.000016103</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000007167 -0.000014255 0.000000939</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000006420 -0.000004549 -0.000014100</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000004905 -0.000002359 0.000000053</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000003585 0.000011012 -0.000008957</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000021915 0.000034276 0.000019460</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000003486 -0.000015592 -0.000041463</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000000594 -0.000001073 0.000002102</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000003781 0.000001405 0.000001219</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000007267 -0.000001367 -0.000004843</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000000201 -0.000001318 -0.000002341</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000008351 0.000002933 -0.000005638</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000004187 0.000006732 -0.000001013</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000000412 0.000000464 0.000000286</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000001097 0.000000763 -0.000002675</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000002746 0.000001310 0.000006240</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000004034 0.000001555 0.000002028</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000000303 -0.000002124 0.000000339</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000000852 0.000000452 -0.000004475</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000001461 0.000003286 -0.000001174</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000002038 -0.000001093 0.000000614</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000003373 0.000003349 -0.000002650</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000002314 -0.000002403 0.000000684</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="4.99477156"
                        y3="1.00675"
                        z3="1.280393"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.96156933"
                        y3="-0.49367072"
                        z3="1.3586738"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.10875793"
                        y3="0.39435382"
                        z3="-0.95674804"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.07358181"
                        y3="0.66710843"
                        z3="-0.09582097"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.08368842"
                        y3="-0.60137203"
                        z3="-0.07303835"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.73937317"
                        y3="3.34504392"
                        z3="-1.20556051"/>
                  <atom elementType="N"
                        id="a8"
                        x3="1.49968111"
                        y3="-3.50360564"
                        z3="0.81778353"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.09253987"
                        y3="1.44009078"
                        z3="0.55842627"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.0816184"
                        y3="-1.36663714"
                        z3="-0.73699735"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.33819219"
                        y3="0.59867262"
                        z3="0.94744706"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.39671356"
                        y3="-0.56328498"
                        z3="-0.92995372"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.14262345"
                        y3="0.03804007"
                        z3="-0.23875797"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.09802045"
                        y3="-0.16363411"
                        z3="0.38045119"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.45152405"
                        y3="2.09720187"
                        z3="1.81613289"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.50619779"
                        y3="-1.82945039"
                        z3="-2.10851056"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.44002434"
                        y3="2.49506565"
                        z3="-0.42452795"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.30026838"
                        y3="-2.54955504"
                        z3="0.13095819"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.45106695"
                        y3="-0.57609332"
                        z3="0.22020302"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.47384072"
                        y3="0.41898369"
                        z3="0.11995956"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.99101258"
                        y3="-0.23608779"
                        z3="1.58219985"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.99588656"
                        y3="1.2290001"
                        z3="1.57239404"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.15284505"
                        y3="0.34414452"
                        z3="-1.509835"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.08393104"
                        y3="-1.16971755"
                        z3="-1.54660733"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.57036195"
                        y3="-0.72901271"
                        z3="-0.78821189"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.3928814"
                        y3="0.83035603"
                        z3="-0.97236449"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.23380949"
                        y3="-1.03827887"
                        z3="1.04773199"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.50857742"
                        y3="0.57560874"
                        z3="0.94981293"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.4790822"
                        y3="2.62452638"
                        z3="1.54996427"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.15379468"
                        y3="2.82084045"
                        z3="2.26215743"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.22427673"
                        y3="1.31509115"
                        z3="2.56115178"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.20322693"
                        y3="-2.53638387"
                        z3="-2.58838212"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.46781805"
                        y3="-2.32912708"
                        z3="-1.97766807"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.37825496"
                        y3="-0.95071705"
                        z3="-2.76369715"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.93551669"
                        y3="-1.6469741"
                        z3="-0.50677265"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.90797751"
                        y3="1.35645168"
                        z3="1.09163037"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a35" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a36" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">264.15279999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H16N4O4/c1-11(7-13,5-3-9(17)18)15-16-12(2,8-14)6-4-10(19)20/h17,19H,3-6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,13,14,11,12,17,18,19,20,9,10,7,8,5,6,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,19)(18,20)/CRV:7.2,8.2,9.3,10.3,13.1,14.1,15.2,16.2,18.1,20.1/rA:36OOO1O1N2N2N1N1CCCCCCCCC2C2C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;;;s5;s6;s9;s10;s11;s12;s9;s10;s7s9;s8s10;s1s3s13;s2s4s14;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s1;s2;/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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000092938</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">102</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H16N4O4)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-5.06991"
                        y3="-1.27233"
                        z3="-0.82642"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.99477"
                        y3="1.00675"
                        z3="1.28039"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.96157"
                        y3="-0.49367"
                        z3="1.35867"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.10876"
                        y3="0.39435"
                        z3="-0.95675"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.07358"
                        y3="0.66711"
                        z3="-0.09582"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.08369"
                        y3="-0.60137"
                        z3="-0.07304"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.73937"
                        y3="3.34504"
                        z3="-1.20556"/>
                  <atom elementType="N"
                        id="a8"
                        x3="1.49968"
                        y3="-3.50361"
                        z3="0.81778"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.09254"
                        y3="1.44009"
                        z3="0.55843"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.08162"
                        y3="-1.36664"
                        z3="-0.7370"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.33819"
                        y3="0.59867"
                        z3="0.94745"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.39671"
                        y3="-0.56329"
                        z3="-0.92995"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.14262"
                        y3="0.03804"
                        z3="-0.23876"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.09802"
                        y3="-0.16363"
                        z3="0.38045"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.45152"
                        y3="2.0972"
                        z3="1.81613"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.5062"
                        y3="-1.82945"
                        z3="-2.10851"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.44002"
                        y3="2.49507"
                        z3="-0.42453"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.30027"
                        y3="-2.54956"
                        z3="0.13096"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.45107"
                        y3="-0.57609"
                        z3="0.2202"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.47384"
                        y3="0.41898"
                        z3="0.11996"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.99101"
                        y3="-0.23609"
                        z3="1.5822"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.99589"
                        y3="1.2290"
                        z3="1.57239"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.15285"
                        y3="0.34415"
                        z3="-1.50984"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.08393"
                        y3="-1.16972"
                        z3="-1.54661"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.57036"
                        y3="-0.72901"
                        z3="-0.78821"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.39288"
                        y3="0.83036"
                        z3="-0.97236"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.23381"
                        y3="-1.03828"
                        z3="1.04773"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.50858"
                        y3="0.57561"
                        z3="0.94981"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.47908"
                        y3="2.62453"
                        z3="1.54996"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.1538"
                        y3="2.82084"
                        z3="2.26216"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.22428"
                        y3="1.31509"
                        z3="2.56115"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.20323"
                        y3="-2.53638"
                        z3="-2.58838"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.46782"
                        y3="-2.32913"
                        z3="-1.97767"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.37826"
                        y3="-0.95072"
                        z3="-2.7637"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.93552"
                        y3="-1.64697"
                        z3="-0.50677"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.90798"
                        y3="1.35645"
                        z3="1.09163"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a35" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a36" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
               </bondArray>
               <formula concise="C 12 H 16 N 4 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">264.15279999999984</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/C12H16N4O4/c1-11(7-13,5-3-9(17)18)15-16-12(2,8-14)6-4-10(19)20/h17,19H,3-6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,13,14,11,12,17,18,19,20,9,10,7,8,5,6,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,19)(18,20)/CRV:7.2,8.2,9.3,10.3,13.1,14.1,15.2,16.2,18.1,20.1/rA:36OOO1O1N2N2N1N1CCCCCCCCC2C2C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;;;s5;s6;s9;s10;s11;s12;s9;s10;s7s9;s8s10;s1s3s13;s2s4s14;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s1;s2;/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-8103.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=000092938-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">000092938</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">16 16 16 16 14 14 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="36">0 0 0 0 2 2 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">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">0.000236 0.000069 0.085568 0.028850</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">-3.317850e-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">1500.8341459057</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">232</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">544</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">232</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-5.069906"
                                 y3="-1.272328"
                                 z3="-0.826417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.994772"
                                 y3="1.00675"
                                 z3="1.280393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.961569"
                                 y3="-0.493671"
                                 z3="1.358674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.108758"
                                 y3="0.394354"
                                 z3="-0.956748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.073582"
                                 y3="0.667108"
                                 z3="-0.095821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.083688"
                                 y3="-0.601372"
                                 z3="-0.073038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.739373"
                                 y3="3.345044"
                                 z3="-1.205561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="1.499681"
                                 y3="-3.503606"
                                 z3="0.817784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.09254"
                                 y3="1.440091"
                                 z3="0.558426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.081618"
                                 y3="-1.366637"
                                 z3="-0.736997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.338192"
                                 y3="0.598673"
                                 z3="0.947447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.396714"
                                 y3="-0.563285"
                                 z3="-0.929954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.142623"
                                 y3="0.03804"
                                 z3="-0.238758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.09802"
                                 y3="-0.163634"
                                 z3="0.380451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.451524"
                                 y3="2.097202"
                                 z3="1.816133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.506198"
                                 y3="-1.82945"
                                 z3="-2.108511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.440024"
                                 y3="2.495066"
                                 z3="-0.424528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.300268"
                                 y3="-2.549555"
                                 z3="0.130958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.451067"
                                 y3="-0.576093"
                                 z3="0.220203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.473841"
                                 y3="0.418984"
                                 z3="0.11996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.991013"
                                 y3="-0.236088"
                                 z3="1.5822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.995887"
                                 y3="1.2290"
                                 z3="1.572394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.152845"
                                 y3="0.344145"
                                 z3="-1.509835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.083931"
                                 y3="-1.169718"
                                 z3="-1.546607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.570362"
                                 y3="-0.729013"
                                 z3="-0.788212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.392881"
                                 y3="0.830356"
                                 z3="-0.972364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.233809"
                                 y3="-1.038279"
                                 z3="1.047732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.508577"
                                 y3="0.575609"
                                 z3="0.949813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.479082"
                                 y3="2.624526"
                                 z3="1.549964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.153795"
                                 y3="2.82084"
                                 z3="2.262157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.224277"
                                 y3="1.315091"
                                 z3="2.561152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.203227"
                                 y3="-2.536384"
                                 z3="-2.588382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.467818"
                                 y3="-2.329127"
                                 z3="-1.977668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.378255"
                                 y3="-0.950717"
                                 z3="-2.763697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.935517"
                                 y3="-1.646974"
                                 z3="-0.506773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.907978"
                                 y3="1.356452"
                                 z3="1.09163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a35" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a36" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 16 N 4 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">264.15279999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H16N4O4/c1-11(7-13,5-3-9(17)18)15-16-12(2,8-14)6-4-10(19)20/h17,19H,3-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,13,14,11,12,17,18,19,20,9,10,7,8,5,6,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,19)(18,20)/CRV:7.2,8.2,9.3,10.3,13.1,14.1,15.2,16.2,18.1,20.1/rA:36OOO1O1N2N2N1N1CCCCCCCCC2C2C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;;;s5;s6;s9;s10;s11;s12;s9;s10;s7s9;s8s10;s1s3s13;s2s4s14;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 10.532359 0.000000 2.322212 10.069067 0.000000 10.315038 2.322245 10.371174 0.000000 5.545327 5.121273 5.368027 5.115524 0.000000 5.087252 5.496234 5.084793 5.360402 1.278395 0.000000 5.705815 7.549589 5.629705 7.460923 3.419016 4.426974 0.000000 7.130321 5.724769 7.148428 5.600758 4.501476 3.423972 7.841518 0.000000 5.009436 6.145274 4.398775 6.468803 1.544468 2.363070 2.675610 5.588114 0.000000 6.152897 5.001560 6.455541 4.400822 2.358678 1.544154 5.511577 2.675585 3.779260 0.000000 3.756261 7.351853 2.871312 7.689263 2.628639 2.750325 3.540704 5.619144 1.552730 4.288927 0.000000 7.500925 3.755070 7.706296 2.876278 2.758004 2.624528 5.697211 3.536205 4.289952 1.553089 5.224377 0.000000 2.403503 8.334472 2.478522 8.290221 3.280264 3.129440 3.720228 5.933846 2.608465 4.479461 1.538993 5.614588 0.000000 8.330711 2.403614 8.125443 2.478411 3.172411 3.243537 6.182769 3.728453 4.490479 2.600343 5.518605 1.539062 6.274529 0.000000 6.298115 5.580165 5.221341 6.442460 2.444683 3.314600 3.513730 6.014395 1.557088 4.568061 2.561195 4.767771 3.962921 4.446552 0.000000 5.748659 6.298889 6.610760 5.239792 3.235874 2.449345 5.712556 3.514685 4.512030 1.557676 4.829619 2.562464 4.505262 3.960734 5.633707 0.000000 5.246982 6.821176 4.951125 6.898028 2.395930 3.398694 1.192512 6.794797 1.483211 4.622669 2.507056 4.932497 2.995051 5.320763 2.481127 5.032397 0.000000 6.567114 5.255270 6.704070 4.935008 3.450088 2.398409 6.765501 1.192354 4.671781 1.483391 4.880203 2.504595 5.154767 2.997796 5.244134 2.482805 5.767666 0.000000 1.401113 9.636040 1.250409 9.680766 4.702964 4.377286 4.976083 6.658741 3.931806 5.670255 2.524520 6.943712 1.516519 7.562044 5.068515 5.618566 4.349032 6.081149 0.000000 9.738546 1.401229 9.560037 1.250211 4.412528 4.674339 6.994488 4.971851 5.676223 3.928103 6.864460 2.526189 7.634417 1.516635 5.472900 5.075798 6.291294 4.345562 8.980769 0.000000 4.044108 7.101896 2.990070 7.566404 2.809639 2.551692 4.545266 4.842102 2.159848 4.012216 1.104659 5.066569 2.171921 5.229504 2.805173 4.732464 3.433620 4.276770 2.832403 6.660451 0.000000 4.038872 7.999081 2.622437 8.531029 3.538404 3.812953 3.711267 6.570930 2.166892 5.356927 1.104732 6.209201 2.172600 6.363636 2.699438 5.930243 2.830429 5.900183 2.684088 7.652616 1.776612 0.000000 7.432912 4.037446 7.716551 3.007632 2.535168 2.821430 4.924159 4.544185 4.001415 2.161384 5.125664 1.104157 5.454477 2.173563 4.573621 2.791841 4.325859 3.434034 6.888507 2.837050 5.202779 6.065686 0.000000 8.186224 4.047253 8.580662 2.625677 3.813255 3.539524 6.615410 3.680656 5.355854 2.168756 6.224703 1.104667 6.476042 2.173926 5.871987 2.719502 5.929239 2.810628 7.762100 2.689474 6.034580 7.241975 1.777654 0.000000 2.558197 8.032637 3.222169 7.762683 3.069039 2.590620 4.178835 5.181008 2.949984 3.707579 2.197536 4.971861 1.103518 5.815151 4.388574 3.524113 3.435785 4.375046 2.139471 7.194683 2.489473 3.096344 4.897049 5.721924 0.000000 2.693509 8.686700 3.106053 8.512826 3.579294 3.716099 3.018630 6.776800 2.829605 4.990322 2.202662 5.955119 1.108409 6.704470 4.246433 4.854711 2.623935 5.887849 2.126046 7.952843 3.102956 2.606207 5.592884 6.802878 1.772592 0.000000 8.515803 2.708739 8.219337 3.096096 3.768699 3.528852 7.001670 3.022898 5.009894 2.815138 5.808344 2.199452 6.593361 1.108470 4.899322 4.245902 6.041257 2.619735 7.743109 2.126513 5.312996 6.650183 3.101730 2.601987 6.095469 7.175347 0.000000 8.000204 2.544864 7.557355 3.229361 2.651589 3.025119 5.510035 4.204200 3.724051 2.941744 4.846824 2.200708 5.799805 1.103674 3.439179 4.375749 4.600498 3.449230 7.091924 2.139030 4.615742 5.577961 2.495995 3.099889 5.524345 6.211833 1.772056 0.000000 7.184979 4.804303 6.273789 5.717619 2.589310 3.654759 3.610209 6.255534 2.203640 4.639248 3.521951 4.470956 4.796476 4.000054 1.102245 5.763946 2.756510 5.427618 6.026491 4.781990 3.779619 3.744784 4.167012 5.547096 5.100235 4.957145 4.610520 2.945690 0.000000 6.452072 6.485342 5.128490 7.447735 3.421268 4.278995 3.555666 7.008977 2.193837 5.614887 2.840649 5.852178 4.237215 5.525019 1.102621 6.594203 2.721458 6.277386 5.155651 6.482917 3.241618 2.530421 5.594266 6.956260 4.890079 4.408816 5.968140 4.491801 1.792218 0.000000 6.453718 5.382740 5.211479 6.454815 2.751019 3.260606 4.539202 5.406589 2.186416 4.446888 2.754258 4.752443 4.241120 4.240253 1.103808 5.676926 3.432880 4.813062 5.188677 5.369799 2.546735 2.943956 4.813147 5.830283 4.571730 4.770823 4.448275 3.257566 1.797731 1.794626 0.000000 6.637361 6.472792 7.599779 5.148264 4.213231 3.424526 6.720289 3.553220 5.566444 2.193336 5.905279 2.840407 5.570889 4.246664 6.603641 1.102670 6.081491 2.721103 6.610744 5.173609 5.734831 7.008761 3.219081 2.547571 4.554907 5.922049 4.425936 4.889505 6.654719 7.601522 6.587058 0.000000 4.860187 7.182125 5.890151 6.289501 3.579370 2.600059 5.865937 3.614555 4.585745 2.205993 4.541653 3.524407 3.972640 4.792211 5.829715 1.102499 5.160452 2.760620 4.875453 6.030933 4.401545 5.626219 3.772681 3.760979 2.897561 4.421421 4.951906 5.085918 6.154631 6.705881 5.825850 1.791178 0.000000 5.791282 6.441938 6.761402 5.239460 3.134924 2.752286 5.036437 4.538925 4.349219 2.185228 4.853069 2.754432 4.444045 4.231110 5.563559 1.103544 4.544367 3.432990 5.689143 5.192820 5.001095 5.910811 2.529428 2.974887 3.556127 4.539004 4.763281 4.545118 5.603588 6.467691 5.818157 1.796011 1.798248 0.000000 0.995899 11.388917 2.399703 11.240352 6.452374 5.960311 6.558672 7.777127 5.841151 7.026505 4.483128 8.413058 3.272822 9.197405 7.034837 6.640373 6.113323 7.319695 1.969485 10.630885 4.681188 4.608209 8.390011 9.091725 3.499447 3.580354 9.320061 8.852358 7.976400 7.105857 7.127710 7.489046 5.703034 6.741083 0.000000 11.450036 0.995926 11.029112 2.400049 5.993781 6.410116 8.228825 6.567209 7.021293 5.835481 8.282170 4.483432 9.242376 3.272965 6.443359 7.040604 7.588696 6.116435 10.573738 1.969705 8.072850 8.917746 4.679039 4.617041 8.931138 9.541636 3.589964 3.490810 5.593835 7.306381 6.306010 7.129610 7.978399 7.124915 12.322493 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H16N4O4</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-5.035248"
                                 y3="1.461159"
                                 z3="0.626948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.973468"
                                 y3="-1.327394"
                                 z3="-1.099369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.967698"
                                 y3="0.251933"
                                 z3="-1.354435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.127361"
                                 y3="-0.273131"
                                 z3="0.964043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.077277"
                                 y3="-0.651717"
                                 z3="0.241606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.067853"
                                 y3="0.587352"
                                 z3="-0.037569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.744863"
                                 y3="-3.023796"
                                 z3="1.89772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="1.53026"
                                 y3="3.22656"
                                 z3="-1.522224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.106164"
                                 y3="-1.526997"
                                 z3="-0.226084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.114843"
                                 y3="1.457068"
                                 z3="0.441213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.349245"
                                 y3="-0.766838"
                                 z3="-0.762626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.424759"
                                 y3="0.693304"
                                 z3="0.777174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.130058"
                                 y3="0.034101"
                                 z3="0.294412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.102162"
                                 y3="0.025933"
                                 z3="-0.432972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.490771"
                                 y3="-2.434884"
                                 z3="-1.331325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.564853"
                                 y3="2.197132"
                                 z3="1.696669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.449053"
                                 y3="-2.354837"
                                 z3="0.955873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.33192"
                                 y3="2.435241"
                                 z3="-0.652635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.439213"
                                 y3="0.558305"
                                 z3="-0.263398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.475985"
                                 y3="-0.508753"
                                 z3="-0.076735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.003545"
                                 y3="-0.083551"
                                 z3="-1.558793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.022497"
                                 y3="-1.502958"
                                 z3="-1.237277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.180807"
                                 y3="-0.073622"
                                 z3="1.533133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.127168"
                                 y3="1.403968"
                                 z3="1.248204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.542027"
                                 y3="0.889752"
                                 z3="0.668356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.376937"
                                 y3="-0.588709"
                                 z3="1.177436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.236405"
                                 y3="0.744315"
                                 z3="-1.266406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.496924"
                                 y3="-0.806337"
                                 z3="-0.831859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.438539"
                                 y3="-2.908626"
                                 z3="-0.975101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.206796"
                                 y3="-3.22529"
                                 z3="-1.611218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.267172"
                                 y3="-1.824099"
                                 z3="-2.223142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.275985"
                                 y3="2.978156"
                                 z3="2.01317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.40608"
                                 y3="2.67196"
                                 z3="1.479111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.438231"
                                 y3="1.472181"
                                 z3="2.518998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.901883"
                                 y3="1.773714"
                                 z3="0.248705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.885951"
                                 y3="-1.642827"
                                 z3="-0.854943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a35" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a36" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 16 N 4 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">264.15279999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H16N4O4/c1-11(7-13,5-3-9(17)18)15-16-12(2,8-14)6-4-10(19)20/h17,19H,3-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,13,14,11,12,17,18,19,20,9,10,7,8,5,6,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,19)(18,20)/CRV:7.2,8.2,9.3,10.3,13.1,14.1,15.2,16.2,18.1,20.1/rA:36OOO1O1N2N2N1N1CCCCCCCCC2C2C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;;;s5;s6;s9;s10;s11;s12;s9;s10;s7s9;s8s10;s1s3s13;s2s4s14;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4939242 0.1664124 0.1442994</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= 11628 NPrTT= 59808 LenC2= 10065 LenP2D= 32098.</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= 232 RedAO= T EigKep= 2.49D-03 NBF= 232</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232</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= 223 223 223 223 223 MxSgAt= 36 MxSgA2= 36.</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">-985.016237412637</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-985.008081250366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.008156162271</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-983.078504512799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.929576737567</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-985.191254360542</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.112749847742</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-985.345518716050</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.154264355508</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-985.182347004209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.163171711840</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-985.435970269062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.253623264853</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-985.467935199178</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.031964930115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-985.468719585204</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000784386026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-985.469168219506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000448634302</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-985.469188168557</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019949051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-985.469322870452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000134701895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-985.469168060099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000154810353</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-985.469338710645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000170650546</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-985.469348208815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009498170</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-985.469348314387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000105572</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-985.469348452253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000137866</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-985.469348472924</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020671</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-985.469348473489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000565</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-985.469348473592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-985.469348473673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-985.469348473703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</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">-985.469348474</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.808347492180e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.302961756334e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.835823512737e+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=371777720.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      183262 IEndB=      183262 NGot=   402653184 MDV=    37200017</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    37200017 LenY=    37145752</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=  27028 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=    36.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     37 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=111111111111111111111111111111111111</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= 402652588 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=371605148.</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= 27028 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 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 0 Test12= 1.17D-14 1.00D-09 XBig12= 2.23D+02 5.16D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 108 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 1 Test12= 1.17D-14 1.00D-09 XBig12= 1.88D+02 2.75D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 2 Test12= 1.17D-14 1.00D-09 XBig12= 7.95D-01 7.99D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 3 Test12= 1.17D-14 1.00D-09 XBig12= 7.19D-04 2.04D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">77 vectors produced by pass 4 Test12= 1.17D-14 1.00D-09 XBig12= 4.98D-08 1.44D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 5 Test12= 1.17D-14 1.00D-09 XBig12= 4.19D-12 1.91D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.17D-14 1.00D-09 XBig12= 1.18D-15 2.86D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 521 with 111 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 163.85 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">174.377 2.489 168.519 -0.732 -2.092 148.656</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">238.361 17.227 300.550 6.500 -19.884 311.369</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">PT2792.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-19T17:09:05.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="74">-18.82369 -18.82231 -18.78168 -18.78037 -14.09267 -14.09243 -14.03891 -14.03817 -10.05347 -10.05208 -10.01049 -10.01046 -9.96904 -9.96806 -9.93578 -9.93388 -9.93385 -9.93345 -9.93014 -9.92964 -1.03050 -1.02917 -0.99740 -0.95074 -0.94939 -0.86361 -0.85982 -0.81125 -0.77569 -0.73470 -0.72565 -0.65446 -0.64379 -0.64160 -0.61551 -0.57680 -0.55548 -0.55439 -0.49307 -0.48181 -0.47123 -0.45540 -0.45153 -0.44852 -0.43677 -0.43128 -0.42654 -0.41714 -0.40433 -0.40298 -0.39203 -0.38561 -0.37802 -0.37459 -0.37132 -0.35659 -0.35363 -0.34949 -0.34574 -0.34402 -0.34020 -0.33392 -0.32833 -0.32184 -0.31929 -0.31747 -0.31685 -0.30967 -0.30765 -0.28984 -0.28850 -0.24830 -0.24703 -0.22402</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="158">-0.13333 -0.06548 -0.06403 -0.05168 -0.03430 -0.03305 -0.02843 0.02635 0.02769 0.04417 0.05072 0.06659 0.08215 0.08911 0.09065 0.09684 0.09710 0.10670 0.11181 0.12015 0.12335 0.12580 0.12914 0.13386 0.14478 0.14858 0.14996 0.15550 0.16107 0.16660 0.17454 0.18626 0.18913 0.19638 0.19856 0.20544 0.21062 0.22238 0.22570 0.23925 0.24245 0.24749 0.25969 0.26676 0.26958 0.27702 0.28540 0.28741 0.31509 0.32152 0.32536 0.33219 0.33677 0.34199 0.34665 0.34991 0.36854 0.36947 0.37675 0.38230 0.38818 0.39346 0.39886 0.40065 0.41734 0.42724 0.44217 0.44674 0.46380 0.47541 0.47918 0.48218 0.48525 0.48721 0.51347 0.54300 0.56235 0.57725 0.58666 0.58869 0.59436 0.60416 0.60952 0.61996 0.63598 0.63653 0.65727 0.66290 0.68508 0.68880 0.70342 0.72732 0.73634 0.75091 0.77720 0.79200 0.79623 0.79994 0.81284 0.82380 0.84285 0.85209 0.85909 0.86233 0.88647 0.89156 0.91782 0.92415 0.93563 0.95514 0.96237 1.00607 1.01092 1.05130 1.05555 1.06749 1.08161 1.08797 1.09392 1.10942 1.13972 1.16049 1.18520 1.19598 1.23357 1.24614 1.26066 1.28380 1.33360 1.33513 1.41493 1.43543 1.48106 1.50329 1.55507 1.55835 1.67815 1.67949 22.35575 22.36198 22.45149 22.47512 22.56546 22.58488 22.58887 22.59384 22.62804 22.63027 22.65458 22.65703 31.36993 31.46741 31.46939 31.51334 41.44093 41.44270 41.51172 41.51305</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="36">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="36">O O O O N N N N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="36">-0.412880 -0.413340 -0.230774 -0.229596 -0.072523 -0.075606 0.008962 0.008661 0.177610 0.180494 -0.407737 -0.413042 -0.510726 -0.511995 -0.695476 -0.692114 -0.197667 -0.200969 0.184194 0.185261 0.248718 0.246968 0.252371 0.248819 0.277220 0.276013 0.278230 0.273291 0.247887 0.241296 0.237579 0.241397 0.246050 0.240447 0.381381 0.381597</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 N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.031499 -0.031744 -0.230774 -0.229596 -0.072523 -0.075606 0.008962 0.008661 0.177610 0.180494 0.087948 0.088148 0.042507 0.039526 0.031286 0.035781 -0.197667 -0.200969 0.184194 0.185261</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">8.17382340e-02 -1.16229419e-01 -4.49420684e-02</array>
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                            dataType="xsd:double"
                            dictRef="cc:polarizability"
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                               dictRef="g:1716.lowfreq"
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.61" size="3">0.000096797 0.000066689 0.000020985</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.62" size="3">0.000221212 0.000028999 0.000132891</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.63" size="3">-0.000051417 -0.000015554 -0.000096244</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.64" size="3">0.000003674 -0.000020929 -0.000005186</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.65" size="3">-0.000006831 0.000007720 -0.000021484</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.66" size="3">-0.000043972 0.000021857 -0.000018248</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.67" size="3">-0.000019471 -0.000016898 -0.000043376</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.68" size="3">-0.000011110 0.000028304 -0.000015666</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.69" size="3">-0.000044816 -0.000020062 -0.000049677</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.70" size="3">-0.000008475 0.000022543 -0.000003350</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.71" size="3">-0.000008808 -0.000004342 -0.000008134</array>
                     </property>
                  </atom>
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                        id="a2"
                        x3="4.994772"
                        y3="1.00675"
                        z3="1.280393"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.961569"
                        y3="-0.493671"
                        z3="1.358674"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.108758"
                        y3="0.394354"
                        z3="-0.956748"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.073582"
                        y3="0.667108"
                        z3="-0.095821"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.083688"
                        y3="-0.601372"
                        z3="-0.073038"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.739373"
                        y3="3.345044"
                        z3="-1.205561"/>
                  <atom elementType="N"
                        id="a8"
                        x3="1.499681"
                        y3="-3.503606"
                        z3="0.817784"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.09254"
                        y3="1.440091"
                        z3="0.558426"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.081618"
                        y3="-1.366637"
                        z3="-0.736997"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.338192"
                        y3="0.598673"
                        z3="0.947447"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.396714"
                        y3="-0.563285"
                        z3="-0.929954"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.142623"
                        y3="0.03804"
                        z3="-0.238758"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.09802"
                        y3="-0.163634"
                        z3="0.380451"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.451524"
                        y3="2.097202"
                        z3="1.816133"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.506198"
                        y3="-1.82945"
                        z3="-2.108511"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.440024"
                        y3="2.495066"
                        z3="-0.424528"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.300268"
                        y3="-2.549555"
                        z3="0.130958"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.451067"
                        y3="-0.576093"
                        z3="0.220203"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.473841"
                        y3="0.418984"
                        z3="0.11996"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.991013"
                        y3="-0.236088"
                        z3="1.5822"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.995887"
                        y3="1.2290"
                        z3="1.572394"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.152845"
                        y3="0.344145"
                        z3="-1.509835"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.083931"
                        y3="-1.169718"
                        z3="-1.546607"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.570362"
                        y3="-0.729013"
                        z3="-0.788212"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.392881"
                        y3="0.830356"
                        z3="-0.972364"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.233809"
                        y3="-1.038279"
                        z3="1.047732"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.508577"
                        y3="0.575609"
                        z3="0.949813"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.479082"
                        y3="2.624526"
                        z3="1.549964"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.153795"
                        y3="2.82084"
                        z3="2.262157"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.224277"
                        y3="1.315091"
                        z3="2.561152"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.203227"
                        y3="-2.536384"
                        z3="-2.588382"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.467818"
                        y3="-2.329127"
                        z3="-1.977668"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.378255"
                        y3="-0.950717"
                        z3="-2.763697"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.935517"
                        y3="-1.646974"
                        z3="-0.506773"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.907978"
                        y3="1.356452"
                        z3="1.09163"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a35" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a36" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">264.15279999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H16N4O4/c1-11(7-13,5-3-9(17)18)15-16-12(2,8-14)6-4-10(19)20/h17,19H,3-6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,13,14,11,12,17,18,19,20,9,10,7,8,5,6,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,19)(18,20)/CRV:7.2,8.2,9.3,10.3,13.1,14.1,15.2,16.2,18.1,20.1/rA:36OOO1O1N2N2N1N1CCCCCCCCC2C2C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;;;s5;s6;s9;s10;s11;s12;s9;s10;s7s9;s8s10;s1s3s13;s2s4s14;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
