<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000248326</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.03816"
                        y3="0.30201"
                        z3="-2.74732"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.37227"
                        y3="3.50541"
                        z3="0.59162"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.74764"
                        y3="-1.33457"
                        z3="3.04369"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.31562"
                        y3="1.15588"
                        z3="0.70564"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.13626"
                        y3="2.16393"
                        z3="-1.34241"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.37172"
                        y3="-0.78555"
                        z3="0.72506"/>
                  <atom elementType="N"
                        id="a7"
                        x3="3.57178"
                        y3="-1.43137"
                        z3="0.69658"/>
                  <atom elementType="N"
                        id="a8"
                        x3="5.50639"
                        y3="-2.20258"
                        z3="1.84036"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.32582"
                        y3="0.03571"
                        z3="-0.28017"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.81896"
                        y3="-0.9574"
                        z3="-0.01265"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.20841"
                        y3="-0.31187"
                        z3="-0.07194"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.30583"
                        y3="-1.33955"
                        z3="0.23527"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.13487"
                        y3="0.78501"
                        z3="-1.64839"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.69868"
                        y3="-0.69811"
                        z3="0.17818"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.64538"
                        y3="-0.71949"
                        z3="-0.35042"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.30478"
                        y3="2.41865"
                        z3="0.07385"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.80084"
                        y3="-1.72075"
                        z3="0.48857"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.08161"
                        y3="3.24342"
                        z3="-2.32263"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-7.18921"
                        y3="-1.08738"
                        z3="0.43339"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.23014"
                        y3="-1.60731"
                        z3="1.97005"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.66164"
                        y3="-1.42061"
                        z3="0.98481"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.75746"
                        y3="-1.78461"
                        z3="-0.75018"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.38159"
                        y3="0.13296"
                        z3="-1.07177"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.26648"
                        y3="0.5279"
                        z3="0.65051"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.13848"
                        y3="-1.78388"
                        z3="1.23579"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.25004"
                        y3="-2.18005"
                        z3="-0.48343"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.7314"
                        y3="1.01833"
                        z3="1.62688"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.87058"
                        y3="-0.25403"
                        z3="-0.8213"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.75705"
                        y3="0.14424"
                        z3="0.89454"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.84586"
                        y3="-1.1711"
                        z3="-1.33242"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.63234"
                        y3="-2.16381"
                        z3="1.48972"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.74601"
                        y3="-2.56318"
                        z3="-0.22844"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.42156"
                        y3="4.16776"
                        z3="-1.98309"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.32742"
                        y3="2.94887"
                        z3="-3.30573"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.15902"
                        y3="3.45564"
                        z3="-2.43931"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-7.96949"
                        y3="-1.82346"
                        z3="0.6569"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-7.40461"
                        y3="-0.67162"
                        z3="-0.5575"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-7.29025"
                        y3="-0.27212"
                        z3="1.15901"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.89252"
                        y3="-1.94687"
                        z3="-0.13148"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.06447"
                        y3="-2.22972"
                        z3="2.68888"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.05173"
                        y3="-2.10348"
                        z3="0.99899"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a39" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a40" order="S"/>
                  <bond atomRefs2="a8 a41" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
               </bondArray>
               <formula concise="C12H21N5O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">262.16009999999983</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/C12H21N5O3/c1-3-4-5-6-7-12(8-14-16-10(13)19)9(18)17(2)11(20)15-12/h8,15-16H,3-7,13H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,17,14,12,11,10,15,13,20,16,9,8,6,4,7,5,1,3,2/CRV:8.3,9.3,10.3,11.3,14.2,18.1,19.1,20.1/rA:41O1O1O1NNN2NNCCCCC3CC3C3CCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s4;s9;s10;s11;s1s5s9;s12;s6s9;s2s4s5;s14;s5;s17;s3s7s8;s10;s10;s11;s11;s12;s12;s4;s14;s14;s15;s17;s17;s18;s18;s18;s19;s19;s19;s7;s8;s8;/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-13617.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=000248326.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000248326</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">16 16 16 14 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 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">0 0 0 2 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 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="41">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 15 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">13 16 20 9 16 27 13 16 18 7 15 20 39 20 40 41 10 13 15 11 21 22 12 23 24 14 25 26 17 28 29 30 19 31 32 33 34 35 36 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.2043 1.2057 1.2083 1.4922 1.412 1.02 1.4125 1.4488 1.4743 1.3631 1.2995 1.4443 1.0268 1.4142 1.016 1.0075 1.5389 1.5716 1.522 1.5332 1.111 1.11 1.5345 1.1079 1.1093 1.5345 1.1075 1.1073 1.5352 1.1071 1.1073 1.0993 1.527 1.1077 1.1076 1.1058 1.1048 1.1043 1.0957 1.096 1.0961</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="73">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 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">9 9 16 13 13 16 7 6 6 20 20 20 40 4 4 4 10 10 13 9 9 9 11 11 21 10 10 10 12 12 23 11 11 11 14 14 25 1 1 5 12 12 12 17 17 28 6 6 9 2 2 4 14 14 14 19 19 31 5 5 5 33 33 34 17 17 17 36 36 37 3 3 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">4 4 4 5 5 5 6 7 7 7 8 8 8 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 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">16 27 27 16 18 18 15 20 39 39 40 41 41 10 13 15 13 15 15 11 21 22 21 22 22 12 23 24 23 24 24 14 25 26 25 26 26 5 9 9 17 28 29 28 29 29 9 30 30 4 5 5 19 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 7 8 8</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="73">112.0728 119.5137 121.8581 112.5513 124.7948 122.5737 119.9268 116.1417 121.9865 120.4982 115.4916 121.5768 113.7503 111.3765 102.4982 114.1358 111.631 109.4357 107.5615 113.3095 108.651 108.9178 109.7909 109.7726 106.1408 111.0006 110.2177 109.937 109.7403 109.8261 105.9975 111.2065 109.9677 110.0216 109.7841 109.8084 105.9165 126.1076 127.8044 106.0656 111.4489 110.01 109.9847 109.77 109.7604 105.7073 118.1401 128.0609 113.7778 127.8434 125.7862 106.3225 111.6623 109.8745 109.8901 109.6863 109.7 105.8626 109.9163 109.9811 110.8018 109.1249 108.4054 108.5679 111.1895 111.6362 111.6172 107.4163 107.3961 107.3539 125.0254 122.4716 112.4435</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="102">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="102">16 16 16 27 27 27 9 9 27 27 16 16 18 18 13 13 18 18 13 13 13 16 16 16 15 15 7 7 6 6 39 39 40 40 41 41 4 4 4 13 13 13 15 15 15 4 4 10 10 15 15 4 4 10 10 13 13 9 9 9 21 21 21 22 22 22 10 10 10 23 23 23 24 24 24 11 11 11 25 25 25 26 26 26 12 12 12 28 28 28 29 29 29 14 14 14 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="102">4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="102">9 9 9 9 9 9 16 16 16 16 13 13 13 13 16 16 16 16 18 18 18 18 18 18 7 7 15 15 20 20 20 20 20 20 20 20 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="102">10 13 15 10 13 15 2 5 2 5 1 9 1 9 2 4 2 4 33 34 35 33 34 35 20 39 9 30 3 8 3 8 3 7 3 7 11 21 22 11 21 22 11 21 22 1 5 1 5 1 5 6 30 6 30 6 30 12 23 24 12 23 24 12 23 24 14 25 26 14 25 26 14 25 26 17 28 29 17 28 29 17 28 29 19 31 32 19 31 32 19 31 32 36 37 38 36 37 38 36 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="102">-126.4085 -6.9211 109.0539 81.4575 -159.055 -43.08 -175.3478 7.0763 -23.9612 158.4629 -178.4514 -0.0686 4.7435 -176.8738 178.1301 -4.2296 -4.9832 172.6571 -153.1097 -32.9424 87.0961 30.392 150.5594 -89.4022 -172.244 -5.5726 -178.7781 3.011 6.8024 -175.9566 -160.0812 17.1599 -10.8925 171.7855 -155.6578 27.0202 58.9631 -63.3498 -178.5537 -54.942 -177.2549 67.5412 -173.8973 63.7898 -51.4141 -177.6149 4.0388 -58.3055 123.3482 61.7578 -116.5885 29.8951 -151.6441 -95.6717 82.7891 142.8831 -38.6562 -178.629 59.5736 -56.9136 -56.9522 -178.7496 64.7632 59.3634 -62.4339 -178.9211 179.9594 58.139 -58.1527 -57.9648 -179.7852 63.9231 58.1791 -63.6412 -179.933 -179.8426 58.163 -57.8779 -57.9154 -179.9098 64.0492 58.1457 -63.8487 -179.8897 179.987 58.0487 -58.0466 -57.8799 -179.8182 64.0864 57.8927 -64.0455 179.8591 -179.948 60.1104 -60.0448 -57.9013 -177.843 62.0019 57.9763 -61.9654 177.8795</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="102">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">226</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">246</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">41</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 13203 NPrTT= 66913 LenC2= 10935 LenP2D= 34091.</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= 242 RedAO= T EigKep= 1.32D-03 NBF= 242</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242</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 18 out of a maximum of 226</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="117">0.00051 0.00130 0.00247 0.00279 0.00301 0.00310 0.00319 0.00392 0.00424 0.00556 0.00823 0.01098 0.01196 0.01242 0.01352 0.01464 0.01751 0.01846 0.02193 0.03397 0.03423 0.03454 0.03487 0.03567 0.03865 0.04112 0.04699 0.04774 0.04788 0.04818 0.04845 0.05207 0.05469 0.05487 0.05562 0.05937 0.07418 0.07658 0.08183 0.08308 0.08361 0.08384 0.08411 0.08559 0.11452 0.12115 0.12236 0.12241 0.12268 0.12474 0.14542 0.15671 0.15850 0.15921 0.15998 0.16001 0.16004 0.16023 0.16052 0.16101 0.16991 0.19010 0.21357 0.21902 0.21922 0.21967 0.22004 0.22249 0.22604 0.24038 0.24572 0.24958 0.25045 0.25071 0.25328 0.25491 0.26075 0.27713 0.28960 0.29012 0.29075 0.29518 0.29900 0.30869 0.31931 0.32526 0.32610 0.32719 0.32831 0.32847 0.32858 0.32877 0.32887 0.32901 0.32982 0.33122 0.33199 0.33231 0.33865 0.34126 0.34160 0.34591 0.35488 0.36863 0.38674 0.40776 0.42330 0.43281 0.43646 0.44336 0.45218 0.46842 0.52806 0.67797 0.86500 1.00681 1.02372</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.59053903D-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">0.00151188 0.00000250 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000272 0.00000131 0.00000131</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="216">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="216">2.37742 2.36744 2.37093 2.78068 2.61918 1.93017 2.62649 2.73578 2.76615 2.59846 2.46699 2.69012 1.94689 2.63473 1.92185 1.92380 2.95843 2.93980 2.87826 2.91553 2.09345 2.09330 2.92083 2.09513 2.09316 2.92009 2.09794 2.09793 2.92098 2.09779 2.09770 2.09149 2.91762 2.09622 2.09631 2.08217 2.08455 2.08522 2.08919 2.09089 2.09092 1.97496 2.11494 2.11967 1.95593 2.18615 2.14031 2.08705 2.07731 2.10588 2.09957 2.03317 2.17181 2.07406 1.97432 1.78050 1.95898 1.91777 1.90798 1.92073 1.99758 1.87233 1.87679 1.92299 1.91517 1.87441 1.95498 1.91397 1.91029 1.90326 1.90989 1.86944 1.97081 1.90870 1.91099 1.90690 1.90674 1.85619 2.22007 2.20168 1.86132 1.97598 1.90794 1.90861 1.90650 1.90633 1.85454 2.06389 2.19222 2.02609 2.25818 2.17558 1.84942 1.97060 1.90508 1.90562 1.91177 1.91243 1.85474 1.87611 1.92724 1.93067 1.91753 1.91659 1.89579 1.94663 1.93724 1.93661 1.88136 1.88134 1.87787 2.16612 2.15639 1.96062 -2.08215 -0.02330 2.03195 1.45696 -2.76738 -0.71213 -3.08429 0.05700 -0.34142 2.79987 -3.09924 0.05763 0.00034 -3.12598 3.06926 -0.07205 -0.03160 3.11028 -3.07612 -0.98454 1.11465 0.01924 2.11082 -2.07318 -3.10419 0.00605 3.10939 0.01759 0.08324 -3.06969 -3.02711 0.10315 0.01675 -3.11358 -3.02570 0.12715 1.00449 -1.13470 3.13695 -0.97246 -3.11165 1.16000 -3.08204 1.06196 -0.94958 3.13539 -0.02127 -1.04894 2.07758 1.05293 -2.10373 0.39363 -2.79304 -1.81181 1.28470 2.36360 -0.82307 -3.05677 1.11077 -0.93527 -0.94531 -3.06096 1.17619 1.11501 -1.00064 -3.04668 -3.11778 1.03824 -0.98918 -0.99597 -3.12314 1.13263 1.04367 -1.08349 -3.11091 -3.12339 1.03017 -0.99350 -0.99521 -3.12484 1.13468 1.02881 -1.10082 -3.12449 -3.13447 1.01806 -1.00258 -1.00404 -3.13470 1.12784 1.01755 -1.11310 -3.13375 -3.13751 1.04744 -1.03972 -1.01062 -3.10886 1.08717 1.01761 -1.08062 3.11540</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="216">0.00003 0.00003 0.00004 -0.00006 0.00005 0.00005 -0.00004 0.00001 -0.00002 0.00000 0.00006 -0.00004 0.00000 0.00005 -0.00002 0.00001 0.00020 0.00005 -0.00012 -0.00004 -0.00001 -0.00001 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00003 0.00000 0.00000 -0.00004 0.00005 -0.00001 0.00000 0.00001 0.00000 -0.00009 -0.00019 -0.00017 0.00000 0.00003 -0.00002 -0.00003 0.00004 -0.00005 0.00001 0.00002 -0.00011 -0.00002 0.00003 0.00008 -0.00003 -0.00027 -0.00002 0.00021 -0.00008 -0.00004 -0.00007 0.00001 0.00009 0.00009 0.00008 -0.00001 -0.00003 -0.00002 -0.00007 0.00004 -0.00009 -0.00001 0.00004 0.00002 0.00003 0.00001 0.00002 0.00002 -0.00004 0.00009 -0.00002 -0.00005 -0.00001 -0.00001 -0.00001 0.00001 -0.00012 0.00012 -0.00003 -0.00002 0.00005 -0.00002 0.00000 0.00005 -0.00001 -0.00001 0.00000 -0.00021 0.00030 -0.00008 -0.00022 0.00022 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00005 0.00007 0.00010 -0.00015 0.00012 0.00129 0.00104 0.00131 -0.00006 0.00013 -0.00125 -0.00107 -0.00027 -0.00005 -0.00009 0.00013 0.00012 -0.00005 -0.00005 -0.00023 -0.00448 -0.00471 -0.00458 -0.00428 -0.00451 -0.00438 -0.00005 0.00003 0.00019 0.00010 -0.00002 -0.00012 -0.00010 -0.00020 -0.00032 -0.00023 0.00100 0.00110 -0.00020 -0.00014 -0.00019 -0.00016 -0.00009 -0.00014 -0.00023 -0.00016 -0.00021 0.00034 0.00011 0.00030 0.00008 0.00024 0.00001 -0.00147 -0.00139 -0.00148 -0.00140 -0.00127 -0.00119 0.00061 0.00058 0.00055 0.00051 0.00049 0.00046 0.00069 0.00066 0.00063 0.00026 0.00030 0.00026 0.00029 0.00033 0.00029 0.00029 0.00033 0.00029 0.00061 0.00058 0.00063 0.00056 0.00052 0.00057 0.00060 0.00056 0.00061 -0.00010 -0.00007 -0.00010 -0.00008 -0.00005 -0.00007 -0.00009 -0.00006 -0.00009 -0.00041 -0.00041 -0.00039 -0.00043 -0.00043 -0.00041 -0.00045 -0.00044 -0.00043</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="216">2.37745 2.36747 2.37097 2.78061 2.61923 1.93022 2.62644 2.73579 2.76613 2.59846 2.46705 2.69008 1.94689 2.63478 1.92183 1.92381 2.95864 2.93985 2.87815 2.91549 2.09344 2.09329 2.92085 2.09513 2.09315 2.92010 2.09794 2.09793 2.92096 2.09780 2.09772 2.09147 2.91764 2.09622 2.09632 2.08213 2.08460 2.08521 2.08920 2.09090 2.09092 1.97487 2.11475 2.11949 1.95593 2.18618 2.14029 2.08702 2.07735 2.10583 2.09958 2.03319 2.17170 2.07404 1.97435 1.78058 1.95895 1.91751 1.90796 1.92094 1.99750 1.87229 1.87672 1.92300 1.91526 1.87450 1.95506 1.91397 1.91026 1.90324 1.90982 1.86949 1.97072 1.90869 1.91103 1.90692 1.90677 1.85620 2.22009 2.20170 1.86128 1.97607 1.90792 1.90856 1.90650 1.90632 1.85453 2.06390 2.19210 2.02620 2.25816 2.17556 1.84947 1.97058 1.90508 1.90567 1.91175 1.91241 1.85473 1.87590 1.92754 1.93059 1.91731 1.91681 1.89579 1.94662 1.93722 1.93661 1.88137 1.88136 1.87788 2.16610 2.15634 1.96068 -2.08204 -0.02345 2.03207 1.45825 -2.76634 -0.71082 -3.08435 0.05713 -0.34267 2.79881 -3.09951 0.05759 0.00025 -3.12584 3.06938 -0.07211 -0.03165 3.11005 -3.08060 -0.98925 1.11007 0.01495 2.10630 -2.07756 -3.10424 0.00608 3.10958 0.01769 0.08322 -3.06981 -3.02721 0.10295 0.01643 -3.11381 -3.02470 0.12825 1.00429 -1.13484 3.13676 -0.97262 -3.11174 1.15986 -3.08227 1.06179 -0.94979 3.13573 -0.02116 -1.04864 2.07766 1.05317 -2.10371 0.39216 -2.79443 -1.81329 1.28330 2.36233 -0.82426 -3.05616 1.11135 -0.93472 -0.94480 -3.06047 1.17665 1.11569 -0.99998 -3.04605 -3.11753 1.03854 -0.98892 -0.99568 -3.12281 1.13292 1.04396 -1.08316 -3.11062 -3.12278 1.03075 -0.99287 -0.99466 -3.12431 1.13525 1.02941 -1.10025 -3.12387 -3.13457 1.01799 -1.00268 -1.00412 -3.13474 1.12777 1.01746 -1.11317 -3.13383 -3.13792 1.04703 -1.04012 -1.01106 -3.10928 1.08675 1.01716 -1.08107 3.11497</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">0.000052 0.000008 0.008924 0.001512</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">-1.253475e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 15 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">13 16 20 9 16 27 13 16 18 7 15 20 39 20 40 41 10 13 15 11 21 22 12 23 24 14 25 26 17 28 29 30 19 31 32 33 34 35 36 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.2581 1.2528 1.2546 1.4715 1.386 1.0214 1.3899 1.4477 1.4638 1.375 1.3055 1.4235 1.0303 1.3942 1.017 1.018 1.5655 1.5557 1.5231 1.5428 1.1078 1.1077 1.5456 1.1087 1.1077 1.5452 1.1102 1.1102 1.5457 1.1101 1.1101 1.1068 1.5439 1.1093 1.1093 1.1018 1.1031 1.1035 1.1056 1.1065 1.1065</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="73">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 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">9 9 16 13 13 16 7 6 6 20 20 20 40 4 4 4 10 10 13 9 9 9 11 11 21 10 10 10 12 12 23 11 11 11 14 14 25 1 1 5 12 12 12 17 17 28 6 6 9 2 2 4 14 14 14 19 19 31 5 5 5 33 33 34 17 17 17 36 36 37 3 3 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">4 4 4 5 5 5 6 7 7 7 8 8 8 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 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">16 27 27 16 18 18 15 20 39 39 40 41 41 10 13 15 13 15 15 11 21 22 21 22 22 12 23 24 23 24 24 14 25 26 25 26 26 5 9 9 17 28 29 28 29 29 9 30 30 4 5 5 19 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 7 8 8</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="73">113.157 121.1769 121.448 112.0665 125.2573 122.6307 119.5789 119.0211 120.6579 120.2965 116.4922 124.4358 118.8347 113.1201 102.0149 112.2411 109.8804 109.3193 110.05 114.4529 107.2766 107.5321 110.179 109.731 107.3958 112.0123 109.6626 109.4517 109.0489 109.4289 107.1113 112.9192 109.3603 109.4914 109.2572 109.2481 106.3517 127.2008 126.1469 106.646 113.2155 109.3169 109.3554 109.2345 109.2247 106.2571 118.2522 125.6049 116.0863 129.3844 124.6515 105.9641 112.9071 109.1528 109.1839 109.5361 109.5741 106.2685 107.4931 110.4229 110.6194 109.8665 109.8124 108.621 111.5339 110.9957 110.9599 107.7938 107.7929 107.5942 124.1095 123.552 112.3351</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="101">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="101">16 16 16 27 27 27 9 9 27 27 16 16 18 18 13 13 18 18 13 13 13 16 16 16 15 15 7 7 6 6 39 39 40 40 41 41 4 4 4 13 13 13 15 15 15 4 4 10 10 15 15 4 4 10 10 13 13 9 9 9 21 21 21 22 22 22 10 10 10 23 23 23 24 24 24 11 11 11 25 25 25 26 26 26 12 12 12 28 28 28 29 29 29 14 14 14 31 31 31 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="101">4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="101">9 9 9 9 9 9 16 16 16 16 13 13 13 13 16 16 16 16 18 18 18 18 18 18 7 7 15 15 20 20 20 20 20 20 20 20 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="101">10 13 15 10 13 15 2 5 2 5 1 9 1 9 2 4 2 4 33 34 35 33 34 35 20 39 9 30 3 8 3 8 3 7 3 7 11 21 22 11 21 22 11 21 22 1 5 1 5 1 5 6 30 6 30 6 30 12 23 24 12 23 24 12 23 24 14 25 26 14 25 26 14 25 26 17 28 29 17 28 29 17 28 29 19 31 32 19 31 32 19 31 32 36 37 38 36 37 38 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="101">-119.2981 -1.335 116.4222 83.4776 -158.5593 -40.8021 -176.7169 3.266 -19.5619 160.421 -177.5732 3.3021 0.0194 -179.1053 175.8555 -4.1284 -1.8103 178.2057 -176.2485 -56.4098 63.8649 1.1022 120.9409 -118.7845 -177.8567 0.3466 178.1548 1.008 4.7693 -175.8801 -173.4407 5.9099 0.9598 -178.3949 -173.36 7.2853 57.553 -65.0137 179.734 -55.7179 -178.2846 66.4631 -176.5878 60.8455 -54.4068 179.6445 -1.2189 -60.1001 119.0365 60.3287 -120.5347 22.5535 -160.0291 -103.8093 73.6081 135.4242 -47.1585 -175.14 63.6424 -53.587 -54.1623 -175.3798 67.3908 63.8852 -57.3324 -174.5618 -178.6358 59.4866 -56.6758 -57.0649 -178.9425 64.8951 59.7981 -62.0796 -178.2419 -178.9571 59.0245 -56.9233 -57.0215 -179.0399 65.0123 58.9462 -63.0722 -179.0201 -179.5919 58.3307 -57.4437 -57.5275 -179.6049 64.6207 58.3013 -63.7761 -179.5505 -179.7662 60.0138 -59.5717 -57.9044 -178.1244 62.2901 58.3049 -61.9151</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="101">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.038161"
                                 y3="0.302014"
                                 z3="-2.747322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.37227"
                                 y3="3.505411"
                                 z3="0.591616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.747638"
                                 y3="-1.33457"
                                 z3="3.043686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.315617"
                                 y3="1.15588"
                                 z3="0.705637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.136259"
                                 y3="2.163933"
                                 z3="-1.34241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.371717"
                                 y3="-0.785545"
                                 z3="0.725062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="3.571783"
                                 y3="-1.431367"
                                 z3="0.696584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="5.506387"
                                 y3="-2.202582"
                                 z3="1.840364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.325823"
                                 y3="0.035714"
                                 z3="-0.280172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.818956"
                                 y3="-0.957398"
                                 z3="-0.012648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.208409"
                                 y3="-0.311871"
                                 z3="-0.071939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.305825"
                                 y3="-1.339553"
                                 z3="0.235267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.134869"
                                 y3="0.785013"
                                 z3="-1.648391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.698681"
                                 y3="-0.698106"
                                 z3="0.178177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.645375"
                                 y3="-0.719488"
                                 z3="-0.350422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.304777"
                                 y3="2.418648"
                                 z3="0.073851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.800842"
                                 y3="-1.72075"
                                 z3="0.488569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.081605"
                                 y3="3.243424"
                                 z3="-2.322626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-7.18921"
                                 y3="-1.087378"
                                 z3="0.43339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.230139"
                                 y3="-1.607305"
                                 z3="1.970052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.661641"
                                 y3="-1.420606"
                                 z3="0.984807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.757459"
                                 y3="-1.784613"
                                 z3="-0.750178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.381589"
                                 y3="0.132959"
                                 z3="-1.071765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.266481"
                                 y3="0.527898"
                                 z3="0.650509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.138483"
                                 y3="-1.783877"
                                 z3="1.235785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.250041"
                                 y3="-2.180045"
                                 z3="-0.483433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.731395"
                                 y3="1.018326"
                                 z3="1.626881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.870576"
                                 y3="-0.25403"
                                 z3="-0.821301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.757054"
                                 y3="0.144244"
                                 z3="0.894537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.845859"
                                 y3="-1.171103"
                                 z3="-1.33242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.63234"
                                 y3="-2.163811"
                                 z3="1.489721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.746006"
                                 y3="-2.563179"
                                 z3="-0.228442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.421559"
                                 y3="4.167764"
                                 z3="-1.983085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.327415"
                                 y3="2.948872"
                                 z3="-3.30573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.159015"
                                 y3="3.455643"
                                 z3="-2.439305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-7.969494"
                                 y3="-1.823456"
                                 z3="0.656896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-7.404605"
                                 y3="-0.671618"
                                 z3="-0.557504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-7.290253"
                                 y3="-0.272123"
                                 z3="1.159012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.892521"
                                 y3="-1.94687"
                                 z3="-0.131482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.064468"
                                 y3="-2.229717"
                                 z3="2.688883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.051734"
                                 y3="-2.103482"
                                 z3="0.998987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a39" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a40" order="S"/>
                           <bond atomRefs2="a8 a41" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                        </bondArray>
                        <formula concise="C12H21N5O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">262.16009999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H21N5O3/c1-3-4-5-6-7-12(8-14-16-10(13)19)9(18)17(2)11(20)15-12/h8,15-16H,3-7,13H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,17,14,12,11,10,15,13,20,16,9,8,6,4,7,5,1,3,2/CRV:8.3,9.3,10.3,11.3,14.2,18.1,19.1,20.1/rA:41O1O1O1NNN2NNCCCCC3CC3C3CCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s4;s9;s10;s11;s1s5s9;s12;s6s9;s2s4s5;s14;s5;s17;s3s7s8;s10;s10;s11;s11;s12;s12;s4;s14;s14;s15;s17;s17;s18;s18;s18;s19;s19;s19;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 4.639169 0.000000 7.069257 6.389927 0.000000 3.567772 2.352978 4.842270 0.000000 2.334554 2.365528 6.672287 2.289724 0.000000 4.322698 4.735810 2.751473 2.827907 4.239237 0.000000 5.229874 5.883849 2.355670 4.158912 5.374617 1.363105 0.000000 7.564480 7.778156 2.301006 6.285775 7.618056 3.616358 2.376068 0.000000 2.498098 3.577844 4.963318 1.492212 2.386127 2.422941 3.693594 6.028672 0.000000 3.130369 4.658414 5.507923 2.503824 3.524686 3.279351 4.472834 6.707764 1.538948 0.000000 3.547056 4.655304 6.799083 3.021527 3.638842 4.673022 5.937552 8.170053 2.566419 1.533232 0.000000 4.772088 6.093361 7.592008 4.423039 5.158626 5.725496 6.893674 8.998680 3.917385 2.528245 1.534545 0.000000 1.204280 3.531934 6.289699 2.389908 1.412461 3.619865 4.714194 7.067556 1.571603 2.573215 3.029737 4.460978 0.000000 5.656541 6.599624 8.941842 5.372026 5.820661 7.092056 8.319074 10.448432 5.098452 3.893060 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3.093855 2.539141 0.000000 4.700860 6.826513 7.881809 5.025555 5.574497 5.916862 6.963493 9.059557 4.211616 2.761644 2.178164 1.107280 4.648259 2.175415 5.110383 5.839116 2.768091 6.544894 4.189456 7.893080 3.071203 2.537811 2.539750 3.096154 1.767797 0.000000 4.486349 2.717781 4.079360 1.020041 3.237791 2.599593 3.864486 5.763712 2.183315 2.999188 3.646623 4.878046 3.337317 5.876275 2.786590 2.134199 7.174149 4.605501 8.282173 4.387814 2.881180 3.965295 4.213933 3.190781 4.793877 5.525833 0.000000 5.302305 6.604329 9.506803 5.587127 5.584487 7.424591 8.658148 10.888649 5.232527 4.190975 2.766229 2.177876 5.178626 1.107117 6.549503 5.893113 2.175413 6.117222 2.764920 9.614885 4.726316 4.389245 2.531314 3.091755 3.093894 2.539650 6.244563 0.000000 6.023464 6.139965 8.895815 5.176010 5.746963 7.191148 8.478871 10.570733 5.217984 4.188701 2.763640 2.177695 5.550494 1.107309 6.579290 5.609686 2.175432 6.466442 2.764947 9.219235 4.385124 4.735223 3.083716 2.531737 2.540447 3.093899 5.605660 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4.693765 6.676397 6.683509 7.164566 7.155028 4.677280 8.951728 8.957713 2.496576 9.664282 9.658698 7.270816 6.837699 7.747981 11.888825 11.376854 11.380887 0.000000 8.501668 8.348134 2.508959 6.960231 8.408278 4.424775 3.289392 1.015960 6.846861 7.503239 8.929768 9.727025 7.941076 11.157726 5.571943 7.849824 12.078328 9.635596 13.492671 2.066126 6.985634 7.652708 9.542567 9.009113 9.327624 9.840027 6.333980 11.653322 11.223222 5.923530 11.758301 12.170016 9.726123 9.780948 10.526174 14.186124 13.942117 13.583860 3.570968 0.000000 7.482266 7.992618 3.175040 6.603979 7.660667 3.918484 2.587150 1.007541 6.244875 7.038700 8.519784 9.419701 7.096570 10.872913 4.811688 7.371096 11.869733 8.788650 13.291914 2.123056 6.748031 7.037497 8.967197 8.731455 9.198821 9.419472 6.200479 11.226343 11.040520 4.898385 11.694531 11.870323 8.939807 8.764970 9.732452 14.028196 13.621526 13.468040 2.442271 1.694652 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3816381 0.1479738 0.1215536</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="71">-14.05191 -14.02915 -14.02476 -10.04456 -10.03523 -10.02135 -9.97395 -9.95290 -9.93730 -9.90661 -9.88913 -9.88620 -9.88370 -9.88255 -9.87236 -1.00857 -1.00367 -0.99244 -0.94964 -0.89893 -0.84829 -0.83557 -0.78079 -0.73792 -0.71369 -0.68080 -0.66725 -0.63164 -0.59624 -0.58050 -0.56940 -0.55941 -0.53485 -0.52318 -0.51949 -0.51316 -0.50404 -0.46609 -0.44985 -0.44742 -0.43255 -0.42409 -0.41559 -0.41164 -0.39916 -0.39792 -0.38186 -0.37940 -0.37286 -0.36956 -0.36747 -0.35968 -0.35757 -0.35194 -0.34622 -0.33657 -0.33003 -0.30849 -0.30371 -0.28628 -0.28218 -0.27290 -0.26788 -0.25657 -0.24967 -0.24739 -0.23909 -0.23355 -0.22721 -0.22198 -0.21585</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="166">-0.06961 -0.04428 -0.00250 0.01093 0.02522 0.05548 0.06880 0.08057 0.08726 0.09173 0.09427 0.10045 0.10141 0.10262 0.11437 0.11761 0.12839 0.13554 0.14111 0.14577 0.15380 0.15595 0.15742 0.16384 0.16571 0.17005 0.17232 0.17800 0.18519 0.19634 0.19654 0.19918 0.20162 0.20970 0.21756 0.22369 0.23100 0.23820 0.24035 0.24429 0.25063 0.25522 0.26607 0.27092 0.27487 0.28027 0.28166 0.28695 0.29662 0.29876 0.30383 0.30983 0.32245 0.32594 0.33389 0.33927 0.34697 0.35304 0.36322 0.36676 0.38348 0.39184 0.39901 0.41042 0.42174 0.42691 0.43804 0.44139 0.44744 0.45648 0.46961 0.47717 0.48564 0.49310 0.50452 0.50978 0.52920 0.53214 0.53649 0.53716 0.54663 0.55302 0.55787 0.55985 0.58153 0.58855 0.61487 0.62296 0.65133 0.66482 0.69610 0.71005 0.72930 0.73338 0.75874 0.76732 0.77312 0.78759 0.79875 0.81028 0.82976 0.85405 0.86282 0.87049 0.87654 0.88872 0.90204 0.90542 0.90850 0.92265 0.93922 0.95881 0.96974 0.97511 0.98474 0.99740 1.00493 1.01130 1.02596 1.03483 1.05338 1.07774 1.08681 1.09487 1.10026 1.10719 1.11491 1.12149 1.13938 1.17835 1.18681 1.19685 1.21291 1.25092 1.28550 1.29470 1.32483 1.35629 1.40540 1.42616 1.49366 1.53189 1.53767 1.62811 1.65110 1.72297 22.34369 22.38292 22.43958 22.52101 22.53374 22.56275 22.58794 22.61826 22.64605 22.67326 22.69004 22.70133 31.39311 31.43089 31.47125 31.51389 31.53031 41.52373 41.53703 41.55293</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="242">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="242">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="242">-18.76680 -18.74963 -18.74882 -14.07279 -14.05965 -14.05191 -14.02915 -14.02476 -10.04456 -10.03523 -10.02135 -9.97395 -9.95290 -9.93730 -9.90661 -9.88913 -9.88620 -9.88370 -9.88255 -9.87236 -1.00857 -1.00367 -0.99244 -0.94964 -0.89893 -0.84829 -0.83557 -0.78079 -0.73792 -0.71369 -0.68080 -0.66725 -0.63164 -0.59624 -0.58050 -0.56940 -0.55941 -0.53485 -0.52318 -0.51949 -0.51316 -0.50404 -0.46609 -0.44985 -0.44742 -0.43255 -0.42409 -0.41559 -0.41164 -0.39916 -0.39792 -0.38186 -0.37940 -0.37286 -0.36956 -0.36747 -0.35968 -0.35757 -0.35194 -0.34622 -0.33657 -0.33003 -0.30849 -0.30371 -0.28628 -0.28218 -0.27290 -0.26788 -0.25657 -0.24967 -0.24739 -0.23909 -0.23355 -0.22721 -0.22198 -0.21585 -0.06961 -0.04428 -0.00250 0.01093 0.02522 0.05548 0.06880 0.08057 0.08726 0.09173 0.09427 0.10045 0.10141 0.10262 0.11437 0.11761 0.12839 0.13554 0.14111 0.14577 0.15380 0.15595 0.15742 0.16384 0.16571 0.17005 0.17232 0.17800 0.18519 0.19634 0.19654 0.19918 0.20162 0.20970 0.21756 0.22369 0.23100 0.23820 0.24035 0.24429 0.25063 0.25522 0.26607 0.27092 0.27487 0.28027 0.28166 0.28695 0.29662 0.29876 0.30383 0.30983 0.32245 0.32594 0.33389 0.33927 0.34697 0.35304 0.36322 0.36676 0.38348 0.39184 0.39901 0.41042 0.42174 0.42691 0.43804 0.44139 0.44744 0.45648 0.46961 0.47717 0.48564 0.49310 0.50452 0.50978 0.52920 0.53214 0.53649 0.53716 0.54663 0.55302 0.55787 0.55985 0.58153 0.58855 0.61487 0.62296 0.65133 0.66482 0.69610 0.71005 0.72930 0.73338 0.75874 0.76732 0.77312 0.78759 0.79875 0.81028 0.82976 0.85405 0.86282 0.87049 0.87654 0.88872 0.90204 0.90542 0.90850 0.92265 0.93922 0.95881 0.96974 0.97511 0.98474 0.99740 1.00493 1.01130 1.02596 1.03483 1.05338 1.07774 1.08681 1.09487 1.10026 1.10719 1.11491 1.12149 1.13938 1.17835 1.18681 1.19685 1.21291 1.25092 1.28550 1.29470 1.32483 1.35629 1.40540 1.42616 1.49366 1.53189 1.53767 1.62811 1.65110 1.72297 22.34369 22.38292 22.43958 22.52101 22.53374 22.56275 22.58794 22.61826 22.64605 22.67326 22.69004 22.70133 31.39311 31.43089 31.47125 31.51389 31.53031 41.52373 41.53703 41.55293</array>
                     <matrix cols="242"
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                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  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="242">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="242">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   N  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|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="242">1.13243 0.85922 0.97276 0.82904 1.03184 1.26990 1.11450 0.35907 0.39471 0.21911 1.13243 0.85925 0.97342 0.82147 1.06137 1.10856 1.24871 0.37176 0.23839 0.37847 1.13245 0.85924 0.97615 0.81888 1.24327 1.07172 1.09904 0.39039 0.36595 0.24339 1.15918 0.83109 0.81772 0.78185 1.19200 0.92274 0.98611 0.47089 0.08782 0.19811 1.15924 0.83100 0.82605 0.70431 1.14129 0.96748 0.96597 0.44047 0.05954 0.12109 1.15983 0.83019 0.90167 0.72395 0.85328 0.89879 1.13975 -0.00225 0.21778 0.18274 1.15917 0.83117 0.83092 0.71887 0.97504 1.12880 0.99212 0.21962 0.37032 0.19435 1.15916 0.83127 0.82870 0.73511 0.96105 1.18084 0.99176 0.21335 0.53187 0.19648 1.17436 0.81382 0.73184 0.55622 0.90642 0.84662 0.81677 0.02194 -0.05341 -0.07156 1.17430 0.81409 0.72568 0.64569 0.85430 0.87883 0.92815 0.04087 0.12638 0.27007 1.17426 0.81417 0.72207 0.62763 0.85599 0.89111 0.92406 0.03165 0.13871 0.17593 1.17428 0.81420 0.72328 0.62048 0.86786 0.88060 0.91481 0.04481 0.14247 0.20659 1.17448 0.81395 0.78502 0.28027 0.74298 0.85659 0.90762 0.16021 0.07480 0.10258 1.17429 0.81422 0.72522 0.60734 0.86442 0.88159 0.91457 0.04456 0.13699 0.19928 1.17431 0.81405 0.75858 0.49829 0.86572 0.84160 0.89930 0.08906 0.22723 0.18318 1.17445 0.81438 0.79143 0.12828 0.78576 0.88428 0.84473 0.15411 0.08309 0.17195 1.17429 0.81427 0.72484 0.59966 0.86193 0.88363 0.91517 0.04405 0.14647 0.19602 1.17423 0.81445 0.73388 0.70144 0.95993 0.85599 0.87736 0.21122 0.13869 0.14231 1.17423 0.81433 0.72637 0.67334 0.88467 0.91248 0.92202 0.15573 0.21213 0.23429 1.17449 0.81451 0.79963 0.11053 0.84760 0.78900 0.86125 0.10110 0.14021 0.08293 0.51009 0.25196 0.51030 0.26779 0.51515 0.27639 0.51119 0.26545 0.51459 0.28684 0.51494 0.28772 0.48215 0.17749 0.51474 0.29077 0.51457 0.28926 0.51068 0.23595 0.51493 0.28728 0.51505 0.28772 0.50457 0.23605 0.50608 0.24222 0.50978 0.24592 0.51565 0.26567 0.51508 0.27142 0.51498 0.27052 0.49332 0.21941 0.49134 0.17360 0.50157 0.20152</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.0364 -3.1048 -2.9183</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.2322</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-85.8387 -124.6673 -134.2504</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-11.6225 -6.8434 -5.9591</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">29.0801 -9.7485 -19.3316 -11.6225 -6.8434 -5.9591</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">337.5565 -6.6730 -44.1808 37.1486 -66.5253 -1.1015 8.8522 32.2781 -58.2780 3.4116</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6810.1910 -2396.5329 -1658.5745 -503.4337 -140.5407 -20.8532 324.9815 -513.5913 439.0842 -1639.3312 -1590.7313 -564.8610 85.8994 -152.0621 -3.2795</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="0.11216"
                                 y3="0.283333"
                                 z3="-2.771748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.313256"
                                 y3="3.494285"
                                 z3="0.666608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.076242"
                                 y3="-0.865221"
                                 z3="3.015261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.389107"
                                 y3="1.109493"
                                 z3="0.699507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.092845"
                                 y3="2.139093"
                                 z3="-1.293676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.439598"
                                 y3="-0.722733"
                                 z3="0.747211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="3.608522"
                                 y3="-1.446545"
                                 z3="0.768696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="5.601436"
                                 y3="-2.134998"
                                 z3="1.78518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.368499"
                                 y3="0.017618"
                                 z3="-0.286701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.822429"
                                 y3="-0.976877"
                                 z3="-0.077962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.217682"
                                 y3="-0.319539"
                                 z3="-0.116761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.342152"
                                 y3="-1.327096"
                                 z3="0.213975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.183115"
                                 y3="0.791872"
                                 z3="-1.623224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.752122"
                                 y3="-0.698255"
                                 z3="0.148183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.67706"
                                 y3="-0.761427"
                                 z3="-0.311704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.274797"
                                 y3="2.365456"
                                 z3="0.124606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.880335"
                                 y3="-1.693558"
                                 z3="0.502789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.105998"
                                 y3="3.230959"
                                 z3="-2.248116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-7.286444"
                                 y3="-1.06066"
                                 z3="0.425084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.407991"
                                 y3="-1.432444"
                                 z3="1.946465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.664008"
                                 y3="-1.480037"
                                 z3="0.896189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.752096"
                                 y3="-1.751874"
                                 z3="-0.866312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.400278"
                                 y3="0.109098"
                                 z3="-1.122812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.250417"
                                 y3="0.519376"
                                 z3="0.605762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.174782"
                                 y3="-1.745403"
                                 z3="1.228625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.290436"
                                 y3="-2.184098"
                                 z3="-0.489849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.810332"
                                 y3="0.98165"
                                 z3="1.621185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.927177"
                                 y3="-0.295056"
                                 z3="-0.871189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.800331"
                                 y3="0.169897"
                                 z3="0.838267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.874085"
                                 y3="-1.352623"
                                 z3="-1.226364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.7080"
                                 y3="-2.090164"
                                 z3="1.5243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.826499"
                                 y3="-2.564655"
                                 z3="-0.181962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.065584"
                                 y3="4.176118"
                                 z3="-1.683238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.685321"
                                 y3="3.21938"
                                 z3="-3.016558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.084738"
                                 y3="3.136026"
                                 z3="-2.748778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-8.074846"
                                 y3="-1.790206"
                                 z3="0.686688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-7.496953"
                                 y3="-0.686443"
                                 z3="-0.594664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-7.374027"
                                 y3="-0.204347"
                                 z3="1.120299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.890131"
                                 y3="-2.013873"
                                 z3="-0.043864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.210745"
                                 y3="-2.1868"
                                 z3="2.597794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.929289"
                                 y3="-2.517423"
                                 z3="0.900506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a39" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a41" order="S"/>
                           <bond atomRefs2="a8 a40" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                        </bondArray>
                        <formula concise="C12H21N5O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">262.16009999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H21N5O3/c1-3-4-5-6-7-12(8-14-16-10(13)19)9(18)17(2)11(20)15-12/h8,15-16H,3-7,13H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,17,14,12,11,10,15,13,20,16,9,8,6,4,7,5,1,3,2/CRV:8.3,9.3,10.3,11.3,14.2,18.1,19.1,20.1/rA:41O1O1O1NNN2NNCCCCC3CC3C3CCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s4;s9;s10;s11;s1s5s9;s12;s6s9;s2s4s5;s14;s5;s17;s3s7s8;s10;s10;s11;s11;s12;s12;s4;s14;s14;s15;s17;s17;s18;s18;s18;s19;s19;s19;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 4.708816 0.000000 7.107925 6.219447 0.000000 3.578946 2.386225 4.780918 0.000000 2.372534 2.393291 6.592442 2.262880 0.000000 4.337305 4.723460 2.800528 2.750244 4.226408 0.000000 5.267995 5.939782 2.367225 4.111296 5.428644 1.375045 0.000000 7.532998 7.804158 2.334877 6.234885 7.621797 3.615119 2.340708 0.000000 2.512324 3.605422 5.042788 1.471470 2.364454 2.430339 3.708825 6.025784 0.000000 3.117382 4.672843 5.794607 2.534802 3.467703 3.374363 4.535498 6.788121 1.565536 0.000000 3.583375 4.643767 7.051298 3.082820 3.573309 4.753870 5.999903 8.249356 2.613597 1.542832 0.000000 4.841518 6.067339 7.943117 4.482745 5.107512 5.837656 6.973798 9.116423 3.978425 2.560641 1.545636 0.000000 1.258076 3.544475 6.278370 2.353380 1.389876 3.606204 4.739748 7.038607 1.555677 2.554883 3.044420 4.504756 0.000000 5.757670 6.595772 9.283750 5.477604 5.796827 7.216667 8.416968 10.580178 5.188676 3.946044 2.576239 1.545246 5.451140 0.000000 3.097136 4.574728 4.103114 2.486305 3.447757 1.305474 2.316721 4.656646 1.523111 2.519623 3.924574 5.078268 2.522834 6.445919 0.000000 3.570792 1.252797 5.765774 1.386009 1.447712 3.822423 5.104893 7.168311 2.385434 3.523653 3.671499 5.169646 2.353610 5.887002 3.454577 0.000000 7.109198 8.080911 10.302042 6.870349 7.320886 8.379948 9.495795 11.561594 6.526817 5.141334 3.960656 2.580713 6.889319 1.545716 7.658099 7.382700 0.000000 3.001714 2.956472 7.872290 3.665273 1.463784 5.575278 6.691626 8.811116 3.794451 4.788395 4.648432 6.108228 2.534408 6.539682 4.782063 2.554194 8.072256 0.000000 8.171010 8.863482 11.655808 7.981163 8.224747 9.737241 10.907212 13.003904 7.763213 6.484101 5.151234 3.958914 7.963778 2.575034 8.998711 8.306680 1.543937 8.781959 0.000000 6.607541 6.532806 1.254641 4.916074 6.471081 2.411736 1.423548 1.394240 4.838100 5.627001 7.028158 7.942125 5.961530 9.363788 3.606602 5.901400 10.392403 7.727738 11.798841 0.000000 4.143148 5.074607 5.228616 2.802392 4.297260 3.198136 4.274563 6.362002 2.169855 1.107807 2.187859 2.767899 3.496660 4.228874 2.730568 4.032929 5.235497 5.691354 6.652405 5.179818 0.000000 2.918851 5.568394 6.258243 3.455656 4.004522 3.721492 4.667062 6.895257 2.173197 1.107729 2.182053 2.838282 2.813926 4.259052 2.681301 4.357618 5.308171 5.211089 6.696506 5.885597 1.785515 0.000000 3.010265 4.693057 7.747145 3.478837 3.219586 5.254839 6.488721 8.804533 2.893713 2.181894 1.108697 2.176414 2.718550 2.792565 4.247398 3.715269 4.242988 4.034358 5.257275 7.625572 3.101024 2.499102 0.000000 4.128566 3.927621 6.910095 2.706310 3.423773 4.853771 6.182116 8.371877 2.811934 2.178394 1.107650 2.180560 3.311300 2.819669 4.231699 3.164842 4.252527 4.482837 5.281167 7.066930 2.568793 3.093630 1.782905 0.000000 5.560822 6.319542 7.519583 4.596923 5.668218 5.727030 6.805443 8.802473 4.237841 2.798457 2.181557 1.110184 5.083923 2.179880 5.184707 5.478833 2.801704 6.802157 4.245035 7.623102 2.546551 3.202844 3.093264 2.524210 0.000000 4.782566 6.824077 8.263969 5.079503 5.548217 6.041457 7.051493 9.178429 4.275117 2.778146 2.183249 1.110178 4.712376 2.179757 5.170275 5.812648 2.816653 6.523419 4.250564 8.109649 3.052037 2.602252 2.540033 3.096897 1.777353 0.000000 4.502550 2.733430 4.002567 1.021403 3.217279 2.514609 3.801675 5.717960 2.182797 3.064121 3.725912 4.955166 3.309926 5.994390 2.743281 2.107479 7.291953 4.568429 8.435608 4.344745 2.959595 4.012602 4.312642 3.257755 4.844797 5.594169 0.000000 5.416787 6.647261 9.822990 5.718630 5.595016 7.554569 8.767743 11.013328 5.337001 4.235924 2.812672 2.180594 5.278452 1.110105 6.644281 5.927096 2.179939 6.129640 2.798681 9.817240 4.764706 4.421951 2.571357 3.163816 3.095742 2.528402 6.384428 0.000000 6.097347 6.101622 9.198060 5.275638 5.689119 7.295317 8.563091 10.696071 5.292026 4.240079 2.796730 2.181058 5.592899 1.110057 6.644274 5.575546 2.179775 6.397860 2.804595 9.412162 4.453629 4.794476 3.099964 2.584232 2.542276 3.095960 5.722888 1.776094 0.000000 2.858136 5.432499 4.804003 3.460658 3.920386 2.147456 2.645253 4.855374 2.242167 2.954861 4.363604 5.411502 2.759662 6.798838 1.106768 4.266960 7.952184 5.096462 9.312777 4.061268 3.311099 2.680646 4.518576 4.885957 5.627815 5.282621 3.832615 6.892152 7.150426 0.000000 7.613395 8.256951 9.972705 6.934897 7.712159 8.298017 9.369246 11.312534 6.681789 5.260746 4.243879 2.810064 7.274494 2.178258 7.724995 7.589832 1.109270 8.598133 2.181660 10.146137 5.119437 5.512753 4.773361 4.428125 2.573612 3.148052 7.206530 3.093616 2.530293 8.099267 0.000000 7.077125 8.667608 10.543936 7.273934 7.641975 8.519648 9.548484 11.603963 6.712459 5.250959 4.250689 2.803622 7.032707 2.178699 7.718281 7.850209 1.109321 8.401325 2.182188 10.514604 5.384248 5.184449 4.446700 4.787496 3.113283 2.582873 7.737903 2.536708 3.093810 7.865036 1.774969 0.000000 4.046014 2.475922 8.040256 3.910039 2.079983 6.015128 7.150201 9.163800 4.408159 5.450054 5.224587 6.679871 3.393903 7.005516 5.412695 2.581212 8.546528 1.101838 9.165680 8.040124 6.245290 6.023268 4.722873 4.835781 7.294551 7.230228 4.678789 6.654766 6.695194 5.876906 9.021721 8.993330 0.000000 3.001469 3.712105 8.035245 4.283516 2.118105 5.725706 6.681625 8.711730 4.219452 5.340153 5.418505 6.879485 2.843657 7.411426 4.913920 3.280949 8.923598 1.103097 9.680531 7.754312 6.262172 5.603846 4.772950 5.387929 7.587558 7.168575 5.150896 6.960891 7.365554 5.051847 9.470227 9.159355 1.804703 0.000000 3.093696 3.707776 8.710329 4.262596 2.120825 6.287520 7.443069 9.646004 4.230625 4.911012 4.489099 5.813199 2.892989 6.045147 5.362555 3.270848 7.542899 1.103452 8.133065 8.549053 5.896681 5.248419 3.679227 4.411191 6.634484 6.186403 5.227734 5.482884 5.955707 5.587517 8.182103 7.846694 1.804395 1.792139 0.000000 9.126194 9.913955 12.406723 8.946894 9.277521 10.568666 11.688709 13.724659 8.689406 7.337829 6.092188 4.778736 8.955263 3.538762 9.856715 9.343554 2.204322 9.865481 1.105554 12.551345 7.420284 7.485716 6.251589 6.266154 4.930145 4.942667 9.354296 3.817102 3.819349 10.140634 2.528542 2.531676 10.264592 10.749442 9.215845 0.000000 7.973630 8.948110 12.124453 8.190861 8.128795 10.026814 11.214637 13.391407 7.902903 6.700791 5.313541 4.280970 7.888396 2.843600 9.178682 8.380425 2.198213 8.526791 1.106453 12.195965 7.038578 6.833889 5.185357 5.515538 4.809048 4.466401 8.758054 2.614077 3.171495 9.415901 3.108182 2.547238 8.947332 9.384595 7.769684 1.787209 0.000000 8.451559 8.542835 11.624813 7.884763 8.189820 9.834386 11.058167 13.135148 7.872460 6.704928 5.303911 4.282289 8.101220 2.839601 9.180584 8.130178 2.197768 8.716180 1.106466 11.874625 6.833884 7.084591 5.465159 5.199990 4.474399 4.815361 8.284999 3.156156 2.616011 9.610043 2.548562 3.108340 8.970040 9.684450 8.104505 1.787209 1.785672 0.000000 5.195341 6.605953 3.272963 4.750283 5.764421 2.096876 1.030252 2.507715 4.072815 4.825427 6.338885 7.269392 4.910046 8.743928 2.556960 5.681333 9.790988 6.952412 11.226949 2.137206 4.680690 4.721794 6.726097 6.674257 7.183613 7.196418 4.607679 9.021293 9.003951 2.428992 9.725692 9.733208 7.526701 6.818699 7.654237 11.989346 11.477419 11.467821 0.000000 8.492719 8.413358 2.544986 6.954172 8.443080 4.448561 3.265753 1.016997 6.878344 7.621622 9.049522 9.883295 7.938627 11.331408 5.572358 7.878780 12.281146 9.629963 13.717251 2.059904 7.117387 7.789117 9.657317 9.104002 9.495134 9.990295 6.336979 11.818031 11.397094 5.841803 11.967381 12.359816 9.909908 9.553955 10.494874 14.418312 14.154287 13.807937 3.520442 0.000000 7.427561 8.230138 3.261249 6.624843 7.782137 3.927130 2.559319 1.018030 6.225615 6.994024 8.499333 9.372717 7.095009 10.861303 4.757565 7.511179 11.845005 8.909680 13.304278 2.141391 6.674410 6.953317 8.965161 8.730213 9.142636 9.329927 6.242324 11.222330 11.061207 4.724936 11.661825 11.805614 9.349745 8.703649 9.719842 14.024634 13.632755 13.504697 2.302946 1.751947 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3954994 0.1418689 0.1195637</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= 231 231 231 231 232 MxSgAt= 41 MxSgA2= 41.</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 13203 NPrTT= 66913 LenC2= 10877 LenP2D= 33926.</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= 242 RedAO= T EigKep= 1.35D-03 NBF= 242</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242</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= 230 231 231 231 231 MxSgAt= 41 MxSgA2= 41.</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">-967.536401754578</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-967.230388682043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.306013072535</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-967.920469951461</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.690081269418</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.040287924551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.119817973091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.086802936515</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.046515011964</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.093708082719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006905146203</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.094698223222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000990140504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.094785818722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000087595499</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.094792554927</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006736205</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.094890828194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000098273267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.094890001762</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000826432</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.094891371776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001370014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.094891433356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000061579</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.094891447805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.094891449748</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.094891449902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000154</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.094891449909</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.094891449918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-968.094891450</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.641411057756e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.376688787140e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.886236380613e+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=439654466.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      197228 IEndB=      197228 NGot=   939524096 MDV=   507043963</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   507043963 LenY=   506984958</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=  29403 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">1.19462171e+00 -1.22151707e+00 -1.14814114e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="41">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="41">8 8 8 7 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 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006490358 -0.034767860 -0.068124186</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005411222 0.064110828 0.027163277</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029686692 0.017799003 0.055348443</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004097355 -0.001565479 -0.021038203</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000928809 -0.002816017 0.000356102</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003773160 0.005161587 -0.002905900</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011428614 -0.006715150 0.016421624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005793595 0.007411191 0.000042003</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002208092 0.010122924 0.002643988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004283190 -0.005433219 -0.000689422</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000751876 0.000562862 0.001620861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000023660 0.004555461 -0.001605817</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007420067 0.041887511 0.072872198</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000108451 -0.004935842 0.001384521</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007255375 0.007159776 0.000672468</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006855169 -0.069003034 -0.020226479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000973178 0.000005217 0.000066191</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002152179 -0.000757752 0.001169767</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005403607 -0.002720951 0.001066102</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032448346 -0.021431500 -0.056015352</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001615956 0.002053955 -0.001418577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000063086 0.001494133 -0.000415087</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000455583 -0.001532245 -0.001413247</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000900906 -0.001814752 0.000213595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000136632 0.000445532 0.001789024</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000171363 -0.000549685 -0.001775171</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001103011 0.001881775 0.001489023</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000035246 -0.000525397 -0.002047440</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000211358 0.000324936 0.001910899</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005422746 -0.004381415 -0.002409310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000926025 0.000442946 0.001027215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000837610 -0.000139724 -0.001251159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000747595 -0.003402891 0.001866200</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000328958 -0.001948244 0.002393775</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000546473 -0.000047476 -0.000072930</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005624568 -0.004028861 0.001307062</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000431475 0.002373768 -0.006397619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000331785 0.004929218 0.004614120</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001654449 -0.000804849 -0.002056163</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002612585 -0.002802860 0.006029142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003360454 -0.000597420 -0.013605537</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.072872198</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016616531</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-968.110887975311</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.110957165050</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000069189739</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.111144985582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000187820532</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.111142913456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002072126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.111145764302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002850846</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.111145753874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000010427</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.111145811416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000057541</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.111145815021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003605</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.111145815426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.111145815432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.111145815453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-968.111145815</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.635870408678e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.360229995922e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.878287884695e+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=439654466.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      197228 IEndB=      197228 NGot=   939524096 MDV=   507043963</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   507043963 LenY=   506984958</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=  29403 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="242">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242</array>
                     <array dataType="xsd:string" dictRef="x:label" size="242">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="242">-18.761316 -18.749047 -18.741367 -14.076921 -14.064278 -14.058921 -14.035573 -14.033080 -10.045226 -10.038660 -10.020721 -9.981331 -9.959430 -9.935941 -9.913114 -9.895126 -9.891646 -9.888057 -9.886996 -9.878543 -0.990307 -0.985132 -0.962367 -0.938319 -0.901445 -0.851652 -0.844437 -0.784996 -0.738247 -0.714032 -0.683354 -0.672370 -0.633917 -0.602757 -0.586803 -0.571751 -0.562550 -0.539615 -0.528856 -0.525616 -0.513034 -0.508157 -0.471991 -0.455912 -0.448623 -0.435376 -0.426107 -0.417304 -0.412083 -0.401103 -0.397035 -0.378617 -0.377494 -0.369570 -0.363860 -0.362163 -0.356920 -0.353192 -0.350594 -0.340926 -0.332985 -0.331976 -0.312756 -0.302901 -0.286066 -0.282884 -0.274772 -0.274302 -0.256873 -0.241610 -0.240877 -0.239623 -0.230532 -0.226221 -0.223304 -0.215290 -0.074248 -0.053707 0.000464 0.005194 0.013983 0.050997 0.065717 0.078076 0.083707 0.088431 0.090557 0.096903 0.098293 0.102063 0.112117 0.117039 0.126644 0.132329 0.138051 0.142311 0.148854 0.150626 0.153475 0.158978 0.161446 0.171217 0.174205 0.174860 0.180082 0.190598 0.194093 0.195739 0.199057 0.201158 0.212551 0.218245 0.225893 0.233252 0.234991 0.240301 0.251491 0.252924 0.263936 0.265618 0.271886 0.278901 0.281495 0.293413 0.293635 0.297549 0.305663 0.308330 0.320822 0.327086 0.334993 0.339451 0.341007 0.352382 0.356678 0.370244 0.379942 0.387979 0.392970 0.402254 0.417359 0.423131 0.427556 0.436786 0.441618 0.450617 0.459257 0.463739 0.477134 0.482656 0.486492 0.492163 0.499113 0.507626 0.521572 0.527146 0.533207 0.542602 0.552704 0.560448 0.574925 0.590617 0.612285 0.626580 0.641244 0.661566 0.691158 0.706521 0.723231 0.755871 0.767073 0.775354 0.786994 0.789094 0.791259 0.814072 0.827906 0.835493 0.850392 0.863279 0.865784 0.879158 0.898964 0.900353 0.911941 0.927039 0.935066 0.944893 0.971954 0.975504 0.987835 1.000964 1.009311 1.021583 1.028260 1.044767 1.047271 1.068554 1.084387 1.085491 1.085865 1.109638 1.119297 1.135529 1.140363 1.166669 1.168249 1.188504 1.200468 1.238820 1.276190 1.289560 1.312303 1.353504 1.396089 1.431009 1.495840 1.526453 1.536583 1.640311 1.654259 1.724184 22.333548 22.372485 22.427041 22.515829 22.535854 22.557564 22.583527 22.615245 22.639105 22.661106 22.678997 22.691875 31.386137 31.424798 31.465489 31.508094 31.526980 41.530507 41.536248 41.554694</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.635870408677D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5939.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-27T16:48:02.000+01:00</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="41">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="41">O O O N 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 H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="41">-0.182592 -0.193821 -0.200506 -0.447513 -0.216429 0.094279 -0.420367 -0.629603 0.256976 -0.458362 -0.355595 -0.389373 0.101486 -0.362485 -0.351322 0.167541 -0.360317 -0.609482 -0.709582 0.278737 0.237950 0.221914 0.208461 0.223367 0.198568 0.197346 0.340365 0.194491 0.196173 0.253371 0.197792 0.197223 0.259379 0.251699 0.244302 0.218688 0.213504 0.214504 0.287267 0.335059 0.296910</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  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="242">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="242">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   N  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|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
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                     </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="41">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="41">O O O N 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 H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="41">-0.227960 -0.233770 -0.245895 -0.433419 -0.192565 0.082114 -0.406377 -0.645005 0.254808 -0.439567 -0.356068 -0.382036 0.118856 -0.356872 -0.332305 0.174160 -0.357018 -0.606116 -0.695867 0.308775 0.230848 0.223532 0.210108 0.216813 0.194299 0.193235 0.353713 0.191258 0.192907 0.246164 0.196034 0.195130 0.265999 0.247831 0.245121 0.215896 0.210288 0.211300 0.277193 0.349183 0.305274</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">9.56808457e-01 -1.95521206e+00 -1.13504520e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.4320 -4.9697 -2.8850</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.2398</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-19.4681 -9.1502 -9.0373</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">26.1323 -3.9641 -22.1682 -19.4681 -9.1502 -9.0373</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">298.8775 -34.8072 -43.3658 67.2771 -111.4983 -19.1824 -6.6550 19.6594 -51.8488 -8.6458</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7258.4135 -2264.9350 -1665.3565 -723.1366 -261.1143 -150.6570 256.7285 -566.4163 370.9794 -1511.2406 -1701.0437 -538.3739 17.3399 -122.6846 -34.3502</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">-968.1111458</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.058E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.595E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">19.4287241,-2.9472145,-16.4815096,-14.4740893,-6.8029138,-6.7190405</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H21N5O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.9568085 -1.9552121 -1.1350452</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
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                        <array dataType="xsd:double" id="a1.0" size="3">-0.000005800 -0.000019308 -0.000047672</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000004508 0.000042575 0.000028225</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000001287 0.000007944 0.000012444</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000007106 0.000017716 0.000032225</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000024675 -0.000011781 0.000018371</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000012579 0.000007541 0.000017131</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000016832 -0.000014523 0.000034669</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000037147 0.000029030 -0.000010938</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000020309 -0.000019035 -0.000004886</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000007174 0.000008713 0.000000920</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000004440 0.000017176 0.000046918</array>
                     </property>
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                        <array dataType="xsd:double" id="a1.13" size="3">-0.000003821 -0.000003730 -0.000000677</array>
                     </property>
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                        <array dataType="xsd:double" id="a1.14" size="3">-0.000033072 -0.000000815 -0.000023183</array>
                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000003297 0.000003244 -0.000002064</array>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                        y3="-2.1349981"
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                        id="a29"
                        x3="-4.80033065"
                        y3="0.16989737"
                        z3="0.83826659"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.87408486"
                        y3="-1.35262262"
                        z3="-1.22636434"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.70799992"
                        y3="-2.09016371"
                        z3="1.52429977"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.8264991"
                        y3="-2.56465463"
                        z3="-0.1819622"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.06558386"
                        y3="4.17611833"
                        z3="-1.68323753"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.68532082"
                        y3="3.21937966"
                        z3="-3.01655849"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.08473753"
                        y3="3.13602647"
                        z3="-2.74877803"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-8.0748456"
                        y3="-1.79020611"
                        z3="0.6866877"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-7.49695315"
                        y3="-0.68644261"
                        z3="-0.59466377"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-7.37402653"
                        y3="-0.20434693"
                        z3="1.12029881"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.89013147"
                        y3="-2.01387321"
                        z3="-0.04386399"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.21074488"
                        y3="-2.18680043"
                        z3="2.59779435"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.92928933"
                        y3="-2.51742254"
                        z3="0.90050573"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a39" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a41" order="S"/>
                  <bond atomRefs2="a8 a40" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">262.16009999999983</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H21N5O3/c1-3-4-5-6-7-12(8-14-16-10(13)19)9(18)17(2)11(20)15-12/h8,15-16H,3-7,13H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,17,14,12,11,10,15,13,20,16,9,8,6,4,7,5,1,3,2/CRV:8.3,9.3,10.3,11.3,14.2,18.1,19.1,20.1/rA:41O1O1O1NNN2NNCCCCC3CC3C3CCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s4;s9;s10;s11;s1s5s9;s12;s6s9;s2s4s5;s14;s5;s17;s3s7s8;s10;s10;s11;s11;s12;s12;s4;s14;s14;s15;s17;s17;s18;s18;s18;s19;s19;s19;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000248326</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">117</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H21N5O3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.11216"
                        y3="0.28333"
                        z3="-2.77175"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.31326"
                        y3="3.49429"
                        z3="0.66661"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.07624"
                        y3="-0.86522"
                        z3="3.01526"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.38911"
                        y3="1.10949"
                        z3="0.69951"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.09285"
                        y3="2.13909"
                        z3="-1.29368"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.4396"
                        y3="-0.72273"
                        z3="0.74721"/>
                  <atom elementType="N"
                        id="a7"
                        x3="3.60852"
                        y3="-1.44655"
                        z3="0.7687"/>
                  <atom elementType="N"
                        id="a8"
                        x3="5.60144"
                        y3="-2.1350"
                        z3="1.78518"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.3685"
                        y3="0.01762"
                        z3="-0.2867"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.82243"
                        y3="-0.97688"
                        z3="-0.07796"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.21768"
                        y3="-0.31954"
                        z3="-0.11676"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.34215"
                        y3="-1.3271"
                        z3="0.21398"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.18312"
                        y3="0.79187"
                        z3="-1.62322"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.75212"
                        y3="-0.69826"
                        z3="0.14818"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.67706"
                        y3="-0.76143"
                        z3="-0.3117"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.2748"
                        y3="2.36546"
                        z3="0.12461"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.88034"
                        y3="-1.69356"
                        z3="0.50279"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.1060"
                        y3="3.23096"
                        z3="-2.24812"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-7.28644"
                        y3="-1.06066"
                        z3="0.42508"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.40799"
                        y3="-1.43244"
                        z3="1.94647"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.66401"
                        y3="-1.48004"
                        z3="0.89619"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.7521"
                        y3="-1.75187"
                        z3="-0.86631"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.40028"
                        y3="0.1091"
                        z3="-1.12281"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.25042"
                        y3="0.51938"
                        z3="0.60576"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.17478"
                        y3="-1.7454"
                        z3="1.22863"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.29044"
                        y3="-2.1841"
                        z3="-0.48985"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.81033"
                        y3="0.98165"
                        z3="1.62119"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.92718"
                        y3="-0.29506"
                        z3="-0.87119"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.80033"
                        y3="0.1699"
                        z3="0.83827"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.87409"
                        y3="-1.35262"
                        z3="-1.22636"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.7080"
                        y3="-2.09016"
                        z3="1.5243"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.8265"
                        y3="-2.56466"
                        z3="-0.18196"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.06558"
                        y3="4.17612"
                        z3="-1.68324"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.68532"
                        y3="3.21938"
                        z3="-3.01656"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.08474"
                        y3="3.13603"
                        z3="-2.74878"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-8.07485"
                        y3="-1.79021"
                        z3="0.68669"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-7.49695"
                        y3="-0.68644"
                        z3="-0.59466"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-7.37403"
                        y3="-0.20435"
                        z3="1.1203"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.89013"
                        y3="-2.01387"
                        z3="-0.04386"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.21075"
                        y3="-2.1868"
                        z3="2.59779"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.92929"
                        y3="-2.51742"
                        z3="0.90051"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a39" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a41" order="S"/>
                  <bond atomRefs2="a8 a40" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
               </bondArray>
               <formula concise="C12H21N5O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">262.16009999999983</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/C12H21N5O3/c1-3-4-5-6-7-12(8-14-16-10(13)19)9(18)17(2)11(20)15-12/h8,15-16H,3-7,13H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,17,14,12,11,10,15,13,20,16,9,8,6,4,7,5,1,3,2/CRV:8.3,9.3,10.3,11.3,14.2,18.1,19.1,20.1/rA:41O1O1O1NNN2NNCCCCC3CC3C3CCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s4;s9;s10;s11;s1s5s9;s12;s6s9;s2s4s5;s14;s5;s17;s3s7s8;s10;s10;s11;s11;s12;s12;s4;s14;s14;s15;s17;s17;s18;s18;s18;s19;s19;s19;s7;s8;s8;/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-14603.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=000248326-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000248326</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">16 16 16 14 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 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">0 0 0 2 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 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000120 0.000039 0.108642 0.026902</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">-9.003961e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1550.2439847504</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">242</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">564</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">242</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">76</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.11216"
                                 y3="0.283333"
                                 z3="-2.771748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.313256"
                                 y3="3.494285"
                                 z3="0.666608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.076242"
                                 y3="-0.865221"
                                 z3="3.015261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.389107"
                                 y3="1.109493"
                                 z3="0.699507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.092845"
                                 y3="2.139093"
                                 z3="-1.293676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.439598"
                                 y3="-0.722733"
                                 z3="0.747211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="3.608522"
                                 y3="-1.446545"
                                 z3="0.768696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="5.601436"
                                 y3="-2.134998"
                                 z3="1.78518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.368499"
                                 y3="0.017618"
                                 z3="-0.286701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.822429"
                                 y3="-0.976877"
                                 z3="-0.077962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.217682"
                                 y3="-0.319539"
                                 z3="-0.116761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.342152"
                                 y3="-1.327096"
                                 z3="0.213975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.183115"
                                 y3="0.791872"
                                 z3="-1.623224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.752122"
                                 y3="-0.698255"
                                 z3="0.148183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.67706"
                                 y3="-0.761427"
                                 z3="-0.311704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.274797"
                                 y3="2.365456"
                                 z3="0.124606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.880335"
                                 y3="-1.693558"
                                 z3="0.502789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.105998"
                                 y3="3.230959"
                                 z3="-2.248116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-7.286444"
                                 y3="-1.06066"
                                 z3="0.425084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.407991"
                                 y3="-1.432444"
                                 z3="1.946465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.664008"
                                 y3="-1.480037"
                                 z3="0.896189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.752096"
                                 y3="-1.751874"
                                 z3="-0.866312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.400278"
                                 y3="0.109098"
                                 z3="-1.122812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.250417"
                                 y3="0.519376"
                                 z3="0.605762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.174782"
                                 y3="-1.745403"
                                 z3="1.228625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.290436"
                                 y3="-2.184098"
                                 z3="-0.489849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.810332"
                                 y3="0.98165"
                                 z3="1.621185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.927177"
                                 y3="-0.295056"
                                 z3="-0.871189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.800331"
                                 y3="0.169897"
                                 z3="0.838267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.874085"
                                 y3="-1.352623"
                                 z3="-1.226364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.7080"
                                 y3="-2.090164"
                                 z3="1.5243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.826499"
                                 y3="-2.564655"
                                 z3="-0.181962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.065584"
                                 y3="4.176118"
                                 z3="-1.683238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.685321"
                                 y3="3.21938"
                                 z3="-3.016558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.084738"
                                 y3="3.136026"
                                 z3="-2.748778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-8.074846"
                                 y3="-1.790206"
                                 z3="0.686688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-7.496953"
                                 y3="-0.686443"
                                 z3="-0.594664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-7.374027"
                                 y3="-0.204347"
                                 z3="1.120299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.890131"
                                 y3="-2.013873"
                                 z3="-0.043864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.210745"
                                 y3="-2.1868"
                                 z3="2.597794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.929289"
                                 y3="-2.517423"
                                 z3="0.900506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a39" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a41" order="S"/>
                           <bond atomRefs2="a8 a40" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                        </bondArray>
                        <formula concise="C12H21N5O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">262.16009999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H21N5O3/c1-3-4-5-6-7-12(8-14-16-10(13)19)9(18)17(2)11(20)15-12/h8,15-16H,3-7,13H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,17,14,12,11,10,15,13,20,16,9,8,6,4,7,5,1,3,2/CRV:8.3,9.3,10.3,11.3,14.2,18.1,19.1,20.1/rA:41O1O1O1NNN2NNCCCCC3CC3C3CCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s4;s9;s10;s11;s1s5s9;s12;s6s9;s2s4s5;s14;s5;s17;s3s7s8;s10;s10;s11;s11;s12;s12;s4;s14;s14;s15;s17;s17;s18;s18;s18;s19;s19;s19;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 4.708816 0.000000 7.107925 6.219447 0.000000 3.578946 2.386225 4.780918 0.000000 2.372533 2.393291 6.592442 2.262880 0.000000 4.337304 4.723459 2.800528 2.750244 4.226407 0.000000 5.267995 5.939781 2.367225 4.111295 5.428643 1.375045 0.000000 7.532999 7.804158 2.334877 6.234884 7.621797 3.615120 2.340708 0.000000 2.512324 3.605421 5.042789 1.471469 2.364453 2.430338 3.708825 6.025784 0.000000 3.117382 4.672842 5.794607 2.534801 3.467702 3.374362 4.535498 6.788121 1.565536 0.000000 3.583375 4.643767 7.051298 3.082819 3.573309 4.753869 5.999902 8.249356 2.613596 1.542832 0.000000 4.841518 6.067339 7.943117 4.482745 5.107512 5.837656 6.973798 9.116422 3.978425 2.560641 1.545636 0.000000 1.258075 3.544475 6.278371 2.353380 1.389876 3.606204 4.739747 7.038607 1.555677 2.554883 3.044420 4.504757 0.000000 5.757669 6.595772 9.283751 5.477604 5.796827 7.216666 8.416968 10.580177 5.188676 3.946043 2.576239 1.545246 5.451140 0.000000 3.097136 4.574728 4.103114 2.486305 3.447756 1.305474 2.316721 4.656645 1.523111 2.519623 3.924574 5.078268 2.522835 6.445919 0.000000 3.570792 1.252797 5.765774 1.386009 1.447712 3.822422 5.104892 7.168310 2.385434 3.523653 3.671499 5.169647 2.353610 5.887002 3.454577 0.000000 7.109197 8.080911 10.302043 6.870349 7.320887 8.379948 9.495795 11.561594 6.526817 5.141334 3.960656 2.580713 6.889319 1.545716 7.658099 7.382701 0.000000 3.001713 2.956473 7.872291 3.665273 1.463785 5.575278 6.691626 8.811117 3.794451 4.788395 4.648432 6.108228 2.534408 6.539682 4.782064 2.554195 8.072256 0.000000 8.171009 8.863481 11.655807 7.981163 8.224747 9.737241 10.907211 13.003904 7.763213 6.484101 5.151233 3.958913 7.963778 2.575034 8.998711 8.306679 1.543937 8.781959 0.000000 6.607540 6.532805 1.254641 4.916073 6.471080 2.411736 1.423548 1.394240 4.838099 5.627001 7.028158 7.942124 5.961530 9.363788 3.606602 5.901399 10.392403 7.727738 11.798840 0.000000 4.143148 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                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H21N5O3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.151182"
                                 y3="1.780391"
                                 z3="-2.305613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.457244"
                                 y3="2.773694"
                                 z3="2.256854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.60391"
                                 y3="-1.810454"
                                 z3="1.569632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.588456"
                                 y3="0.728603"
                                 z3="1.034376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.004615"
                                 y3="2.60351"
                                 z3="-0.085274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.66473"
                                 y3="-0.673209"
                                 z3="-0.100461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="3.840626"
                                 y3="-1.195748"
                                 z3="-0.585197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="5.970064"
                                 y3="-2.124055"
                                 z3="-0.2977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.454339"
                                 y3="0.301232"
                                 z3="-0.367262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.674153"
                                 y3="-0.76275"
                                 z3="-0.580214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.075095"
                                 y3="-0.308605"
                                 z3="-0.120384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.120524"
                                 y3="-1.440325"
                                 z3="-0.243989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.067986"
                                 y3="1.631213"
                                 z3="-1.07579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.539178"
                                 y3="-0.997977"
                                 z3="0.179725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.7632"
                                 y3="-0.231894"
                                 z3="-0.935176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.3681"
                                 y3="2.085136"
                                 z3="1.21405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.585255"
                                 y3="-2.131834"
                                 z3="0.083119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.357959"
                                 y3="4.007166"
                                 z3="-0.303365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-7.001833"
                                 y3="-1.679558"
                                 z3="0.498443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.795798"
                                 y3="-1.715708"
                                 z3="0.333376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.370806"
                                 y3="-1.677816"
                                 z3="-0.034438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.697537"
                                 y3="-1.013019"
                                 z3="-1.659048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.405207"
                                 y3="0.557046"
                                 z3="-0.729386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.025035"
                                 y3="0.033416"
                                 z3="0.93195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.804512"
                                 y3="-2.302958"
                                 z3="0.379315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.148798"
                                 y3="-1.805656"
                                 z3="-1.291954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.136569"
                                 y3="0.184623"
                                 z3="1.702899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.863129"
                                 y3="-0.146511"
                                 z3="-0.45462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.509586"
                                 y3="-0.61576"
                                 z3="1.221484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.843687"
                                 y3="-0.248967"
                                 z3="-2.038881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.263841"
                                 y3="-2.979019"
                                 z3="0.723002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.60847"
                                 y3="-2.518791"
                                 z3="-0.956264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.259725"
                                 y3="4.527422"
                                 z3="0.662932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.318725"
                                 y3="4.463631"
                                 z3="-1.045364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.394591"
                                 y3="4.094276"
                                 z3="-0.671348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-7.73018"
                                 y3="-2.508023"
                                 z3="0.424901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-7.36031"
                                 y3="-0.855851"
                                 z3="-0.147497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-7.010252"
                                 y3="-1.313653"
                                 z3="1.542621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.018552"
                                 y3="-1.237183"
                                 z3="-1.599122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.687555"
                                 y3="-2.530075"
                                 z3="0.297813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.179736"
                                 y3="-1.966482"
                                 z3="-1.281363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a39" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a41" order="S"/>
                           <bond atomRefs2="a8 a40" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                        </bondArray>
                        <formula concise="C12H21N5O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">262.16009999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H21N5O3/c1-3-4-5-6-7-12(8-14-16-10(13)19)9(18)17(2)11(20)15-12/h8,15-16H,3-7,13H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,17,14,12,11,10,15,13,20,16,9,8,6,4,7,5,1,3,2/CRV:8.3,9.3,10.3,11.3,14.2,18.1,19.1,20.1/rA:41O1O1O1NNN2NNCCCCC3CC3C3CCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s4;s9;s10;s11;s1s5s9;s12;s6s9;s2s4s5;s14;s5;s17;s3s7s8;s10;s10;s11;s11;s12;s12;s4;s14;s14;s15;s17;s17;s18;s18;s18;s19;s19;s19;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3954994 0.1418689 0.1195637</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 13203 NPrTT= 66913 LenC2= 10877 LenP2D= 33926.</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= 242 RedAO= T EigKep= 1.35D-03 NBF= 242</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242</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= 229 229 229 229 230 MxSgAt= 41 MxSgA2= 41.</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">-967.547289466253</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-967.064017621277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.483271844976</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-967.904517692040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.840500070762</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.081611382351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.177093690311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.099312763861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017701381510</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.109765054169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010452290308</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.111096505602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001331451434</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.111184701001</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000088195398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.111193451757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008750756</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.111157551489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000035900267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.111155878209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001673281</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.111158076383</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002198174</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.111158068561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000007822</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.111158106774</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000038213</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.111158109406</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002632</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.111158109644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000239</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.111158109686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-968.111158109696</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</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">-968.111158110</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.635870823982e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.360230228345e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.878288003086e+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=439654870.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      197632 IEndB=      197632 NGot=   939524096 MDV=   507043559</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   507043559 LenY=   506984554</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=  29403 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=    41.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     42 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=11111111111111111111111111111111111111111</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= 939523440 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=439469361.</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= 29403 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 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 0 Test12= 1.26D-14 1.00D-09 XBig12= 2.67D+02 7.23D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 123 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 1.38D+02 2.21D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 6.06D-01 6.15D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 3.21D-04 1.72D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">76 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 3.78D-08 2.58D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 3.74D-12 1.69D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 8.58D-16 2.04D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 577 with 126 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 183.54 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">219.994 -26.550 166.821 5.000 4.136 163.807</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">296.587 -49.911 265.326 26.440 11.991 357.455</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">PT3114.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-27T17:01:16.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="76">-18.76131 -18.74905 -18.74136 -14.07692 -14.06427 -14.05894 -14.03556 -14.03308 -10.04522 -10.03866 -10.02072 -9.98133 -9.95942 -9.93595 -9.91311 -9.89513 -9.89165 -9.88806 -9.88700 -9.87854 -0.99031 -0.98513 -0.96237 -0.93832 -0.90145 -0.85165 -0.84444 -0.78499 -0.73825 -0.71403 -0.68336 -0.67237 -0.63392 -0.60276 -0.58680 -0.57175 -0.56255 -0.53961 -0.52885 -0.52561 -0.51303 -0.50815 -0.47199 -0.45591 -0.44862 -0.43538 -0.42611 -0.41730 -0.41208 -0.40110 -0.39704 -0.37862 -0.37749 -0.36957 -0.36386 -0.36216 -0.35692 -0.35319 -0.35059 -0.34092 -0.33299 -0.33198 -0.31276 -0.30290 -0.28607 -0.28288 -0.27477 -0.27430 -0.25687 -0.24161 -0.24087 -0.23963 -0.23053 -0.22622 -0.22330 -0.21529</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="166">-0.07424 -0.05371 0.00047 0.00519 0.01399 0.05100 0.06572 0.07808 0.08371 0.08844 0.09056 0.09690 0.09829 0.10206 0.11212 0.11704 0.12666 0.13233 0.13805 0.14232 0.14885 0.15063 0.15348 0.15897 0.16145 0.17122 0.17422 0.17486 0.18008 0.19060 0.19410 0.19575 0.19905 0.20117 0.21256 0.21827 0.22588 0.23326 0.23500 0.24031 0.25149 0.25291 0.26394 0.26562 0.27190 0.27890 0.28152 0.29341 0.29363 0.29755 0.30566 0.30832 0.32082 0.32711 0.33500 0.33945 0.34101 0.35239 0.35670 0.37025 0.37996 0.38799 0.39298 0.40228 0.41739 0.42313 0.42756 0.43682 0.44163 0.45063 0.45926 0.46376 0.47714 0.48266 0.48650 0.49217 0.49911 0.50764 0.52162 0.52715 0.53322 0.54259 0.55270 0.56048 0.57491 0.59061 0.61228 0.62657 0.64123 0.66154 0.69117 0.70649 0.72326 0.75586 0.76706 0.77537 0.78702 0.78910 0.79127 0.81409 0.82792 0.83549 0.85041 0.86327 0.86580 0.87916 0.89898 0.90036 0.91193 0.92704 0.93508 0.94487 0.97195 0.97550 0.98785 1.00097 1.00931 1.02158 1.02828 1.04476 1.04726 1.06856 1.08440 1.08549 1.08587 1.10964 1.11931 1.13553 1.14036 1.16667 1.16825 1.18851 1.20047 1.23882 1.27619 1.28957 1.31231 1.35350 1.39610 1.43102 1.49584 1.52649 1.53656 1.64031 1.65427 1.72418 22.33356 22.37248 22.42704 22.51583 22.53585 22.55757 22.58353 22.61525 22.63911 22.66111 22.67900 22.69187 31.38614 31.42481 31.46548 31.50809 31.52698 41.53051 41.53624 41.55470</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="41">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="41">O O O N 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 H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="41">-0.228027 -0.233832 -0.245926 -0.433493 -0.192674 0.082071 -0.406380 -0.645009 0.254936 -0.439726 -0.356152 -0.382037 0.118965 -0.356902 -0.332196 0.174340 -0.357045 -0.606081 -0.695833 0.308817 0.230875 0.223558 0.210127 0.216827 0.194314 0.193244 0.353689 0.191272 0.192919 0.246165 0.196045 0.195140 0.266003 0.247807 0.245113 0.215886 0.210284 0.211296 0.277193 0.349167 0.305258</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 N 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">-0.228027 -0.233832 -0.245926 -0.079804 -0.192674 0.082071 -0.129187 0.009417 0.254936 0.014708 0.070802 0.005520 0.118965 0.027290 -0.086031 0.174340 0.034140 0.152842 -0.058368 0.308817</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">8.31454549e-01 -9.98648969e-01 -2.08265141e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.19994086e+02 -2.65495286e+01 1.66821165e+02 5.00044249e+00 4.13556577e+00 1.63807267e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-7.7848 -0.0006 0.0007 0.0008 1.3045 5.2140 19.0048 31.1940 32.5093</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="117">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="117">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="117">18.7541 31.1833 32.4979 38.8390 47.3744 57.6419 76.8852 86.1278 89.9656 115.8141 123.6434 129.7949 140.5663 154.1092 170.9370 195.8575 223.2739 231.9990 239.9077 252.4243 260.3660 291.9156 320.0392 354.9880 366.9224 382.2936 426.7618 434.7603 475.2015 504.4640 537.9019 565.7393 574.4372 587.8642 612.3678 655.5668 679.7671 708.4770 710.5061 724.5204 731.0103 737.0850 752.1593 794.0869 875.5889 883.2378 894.1066 900.6332 935.1759 966.5201 989.4669 1013.9402 1014.3432 1044.2149 1061.3352 1068.1052 1075.4868 1082.0586 1112.1485 1124.6599 1130.8440 1149.8350 1183.5431 1199.9123 1221.3840 1234.7738 1252.4814 1261.9927 1279.5801 1285.2919 1288.1534 1292.4784 1302.9233 1323.4112 1330.4797 1351.2082 1355.7612 1362.8522 1382.2089 1390.9998 1438.3741 1451.5444 1464.2409 1465.7428 1472.7860 1474.1154 1477.5885 1482.6175 1484.0359 1489.1609 1503.2441 1605.6538 1613.3396 1649.1550 1687.7032 1718.6639 2953.1348 2957.4545 2967.9254 2972.3792 2974.2034 2985.4249 2989.8376 3000.3853 3005.2744 3009.2442 3025.1047 3036.9387 3057.3504 3068.8576 3071.5111 3091.4543 3119.0256 3391.2756 3538.4621 3570.1086 3693.5498</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="117">5.7475 4.3513 4.6734 4.7458 1.5534 4.5829 1.4461 2.0922 3.4577 1.6475 5.6020 3.3955 5.7086 2.9890 2.0680 4.8775 3.0664 1.1857 3.7247 3.3589 3.3357 4.2053 2.6212 2.2321 5.7081 5.0818 3.1759 3.4611 3.1199 1.1371 1.3911 3.0867 1.5368 5.1927 5.2320 4.5585 5.5546 5.9229 7.4350 1.0717 7.2856 1.5965 2.0533 1.3332 1.3103 1.9934 1.9181 2.3798 2.7405 1.6783 1.9350 3.2030 3.8774 2.4031 2.7477 2.0340 2.8702 2.3039 2.6397 3.9598 1.3114 3.5353 2.3761 2.0809 2.2167 1.3555 1.7980 1.8825 1.3140 1.4290 1.1684 1.1753 1.4541 1.4666 1.5675 1.5286 1.6739 3.4365 1.8474 1.2165 1.3389 1.1000 1.0647 1.0768 1.0429 1.0719 1.0431 1.0795 1.0628 1.0904 1.7770 1.4166 4.2320 11.0420 5.5774 9.8800 1.0586 1.0588 1.0591 1.0369 1.0592 1.0591 1.0969 1.0330 1.1005 1.0890 1.1022 1.1037 1.1045 1.1007 1.0993 1.1022 1.1017 1.0756 1.0460 1.0794 1.1037</array>
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                        <array dataType="xsd:double" dictRef="cc:irintensity" size="117">1.1873 3.3344 15.7690 0.9781 0.3129 4.9501 0.7803 0.1719 0.3495 0.0403 1.1320 4.8704 6.8423 1.0819 6.4393 1.7915 1.5393 0.2559 0.4248 1.3497 5.8086 8.7326 16.0917 32.1395 14.5781 36.8908 1.0627 2.6285 16.4799 210.3704 156.2370 52.2763 99.8574 4.0201 16.2933 8.8822 11.4847 10.9606 34.7562 15.0445 23.8063 4.5644 0.5861 5.2410 0.7275 20.0644 2.1208 40.1105 11.9624 14.2961 11.8841 7.4404 5.4295 21.7382 8.9611 13.9527 9.5158 3.0148 9.3720 88.0066 0.1038 116.7710 1.6731 6.9636 9.1451 10.6549 19.0828 64.6371 127.5940 88.7809 73.6478 28.2779 108.1656 34.2230 60.6096 1.2956 5.3179 129.6957 15.8081 11.0190 95.3991 13.8592 0.6537 0.4757 18.6800 0.7164 12.5540 2.5447 12.8949 22.3662 323.6905 134.2916 2.2110 513.9651 268.3837 285.4215 0.8548 7.8333 59.0139 33.3403 41.0027 46.9143 1.7240 33.2763 0.7846 31.3118 9.6320 33.1798 49.1200 95.3542 54.2751 19.3545 0.5994 8.3612 60.7259 72.2887 46.1523</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="41">8 8 8 7 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 1 1 1 1 1</array>
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               <property>
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