<?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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000234316</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,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="1.52797"
                        y3="2.21926"
                        z3="-1.33219"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.56489"
                        y3="0.20102"
                        z3="1.93107"/>
                  <atom elementType="N"
                        id="a3"
                        x3="4.04311"
                        y3="0.12257"
                        z3="-0.2245"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.27109"
                        y3="-0.04389"
                        z3="-0.92141"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-5.11519"
                        y3="-0.64341"
                        z3="-0.09931"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-6.49709"
                        y3="-0.7586"
                        z3="0.19946"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.5164"
                        y3="0.86558"
                        z3="-1.40778"/>
                  <atom elementType="C"
                        id="a8"
                        x3="5.30418"
                        y3="-0.62229"
                        z3="-0.54806"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.22929"
                        y3="1.04375"
                        z3="0.94935"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.1038"
                        y3="-0.02512"
                        z3="-0.49408"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.43587"
                        y3="-0.61027"
                        z3="0.75398"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.1117"
                        y3="0.51954"
                        z3="-1.32532"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.01668"
                        y3="1.11289"
                        z3="-1.19811"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.77554"
                        y3="-0.64324"
                        z3="1.15791"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.44488"
                        y3="0.48034"
                        z3="-0.88843"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.77121"
                        y3="-0.10261"
                        z3="0.33783"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.99354"
                        y3="-1.83376"
                        z3="-1.42705"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.95936"
                        y3="0.26328"
                        z3="2.23525"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.60797"
                        y3="-1.20277"
                        z3="1.64316"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.79642"
                        y3="1.12908"
                        z3="-2.64759"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.18447"
                        y3="-0.14292"
                        z3="0.82324"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.0103"
                        y3="1.84618"
                        z3="-1.59203"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.66239"
                        y3="0.26745"
                        z3="-2.33582"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.74642"
                        y3="-0.97197"
                        z3="0.41307"/>
                  <atom elementType="H"
                        id="a25"
                        x3="6.0700"
                        y3="0.01942"
                        z3="-1.03529"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.24003"
                        y3="1.50364"
                        z3="0.9786"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.50853"
                        y3="1.89089"
                        z3="0.87954"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.79935"
                        y3="-0.88298"
                        z3="-0.64452"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.04788"
                        y3="-1.07374"
                        z3="2.12347"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.22332"
                        y3="0.92316"
                        z3="-1.51004"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.63656"
                        y3="-1.54368"
                        z3="-2.4220"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.21615"
                        y3="-2.46306"
                        z3="-0.9746"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.88564"
                        y3="-2.45543"
                        z3="-1.56408"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.03776"
                        y3="0.91344"
                        z3="3.11336"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.65739"
                        y3="-0.5703"
                        z3="2.36855"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.94102"
                        y3="-0.1665"
                        z3="2.22393"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.50535"
                        y3="-0.55597"
                        z3="1.73243"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.24002"
                        y3="-1.36085"
                        z3="2.66684"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.94339"
                        y3="-2.1808"
                        z3="1.26974"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.26589"
                        y3="2.0943"
                        z3="-2.5046"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.1288"
                        y3="0.4927"
                        z3="-3.24439"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.6867"
                        y3="1.33531"
                        z3="-3.25192"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.87813"
                        y3="-1.0002"
                        z3="-1.02417"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-6.87353"
                        y3="0.17264"
                        z3="0.43307"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.61831"
                        y3="-1.32082"
                        z3="1.05551"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a43" order="S"/>
                  <bond atomRefs2="a6 a45" order="S"/>
                  <bond atomRefs2="a6 a44" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
               </bondArray>
               <formula concise="C15H24N4O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">268.18609999999984</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/C15H24N4O2/c1-5-19(6-2)9-13(20)17-14-10(3)7-12(8-11(14)4)15(21)18-16/h7-8,17-18H,5-6,9,16H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,19,20,8,9,14,15,7,11,12,16,13,10,21,6,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)/CRV:7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1,21.1/rA:45O1O1NNNNCCCC3C3C3C3C3C3C3CCCCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s3;s3;s4;s10;s10;s1s4s7;s11;s12;s14s15;s8;s9;s11;s12;s2s5s16;s7;s7;s8;s8;s9;s9;s4;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s5;s6;s6;/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-7409.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=000234316.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">000234316</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">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 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="45">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 R42 R43 R44 R45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 14 14 15 15 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">13 21 7 8 9 10 13 28 6 21 43 44 45 13 22 23 17 24 25 18 26 27 11 12 14 19 15 20 16 29 16 30 21 31 32 33 34 35 36 37 38 39 40 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.2169 1.2208 1.4932 1.4999 1.5037 1.4399 1.4038 1.0295 1.4185 1.4028 1.0192 1.0313 1.0313 1.5344 1.1133 1.1137 1.5287 1.1143 1.1116 1.5282 1.1108 1.1145 1.4179 1.4154 1.3996 1.4937 1.4035 1.4897 1.3986 1.0917 1.3964 1.0902 1.4948 1.0961 1.0978 1.0959 1.0954 1.0954 1.1054 1.1098 1.0992 1.0993 1.1107 1.0986 1.0956</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="78">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 A74 A75 A76 A77 A78</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">7 7 8 10 10 13 6 6 21 5 5 44 3 3 3 13 13 22 3 3 3 17 17 24 3 3 3 18 18 26 4 4 11 10 10 14 10 10 15 1 1 4 11 11 16 12 12 16 14 14 15 8 8 8 31 31 32 9 9 9 34 34 35 11 11 11 37 37 38 12 12 12 40 40 41 2 2 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">8 9 9 13 28 28 21 43 43 44 45 45 13 22 23 22 23 23 17 24 25 24 25 25 18 26 27 26 27 27 11 12 12 14 19 19 15 20 20 4 7 7 16 29 29 16 30 30 15 21 21 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 5 16 16</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="78">111.8836 110.9442 111.6242 123.7046 114.8836 116.8802 122.4666 112.9091 124.5643 109.2684 109.4879 105.1495 108.4631 114.3897 110.296 108.3159 109.181 106.0801 110.2884 107.6649 112.7742 109.1426 110.2102 106.607 108.7914 112.7573 109.6754 110.4862 109.0672 105.9866 118.6521 120.7076 120.5953 119.2043 121.6019 119.1918 118.8713 121.8698 119.2588 123.8903 121.6023 114.4091 120.2036 120.2196 119.5664 120.464 119.3039 120.2261 120.6565 118.1782 121.1543 112.2334 111.1754 110.8569 107.169 107.5611 107.6256 111.0237 112.2395 110.6504 107.9698 107.7528 107.0034 112.4434 112.178 111.3403 106.2348 107.4049 106.8891 110.0233 111.9485 113.2428 106.4439 107.1922 107.651 119.3779 125.5701 115.0452</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="98">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="98">8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 13 13 28 28 10 10 28 28 21 21 43 43 6 6 43 43 3 3 22 22 23 23 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 4 4 12 12 4 4 11 11 10 10 19 19 10 10 10 14 14 14 10 10 20 20 10 10 10 15 15 15 11 11 29 29 12 12 30 30 14 14 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="98">3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="98">7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 13 13 13 13 6 6 6 6 21 21 21 21 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 11 11 11 11 12 12 12 12 14 14 14 14 19 19 19 19 19 19 15 15 15 15 20 20 20 20 20 20 16 16 16 16 16 16 16 16 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="98">13 22 23 13 22 23 17 24 25 17 24 25 18 26 27 18 26 27 11 12 11 12 1 7 1 7 44 45 44 45 2 16 2 16 1 4 1 4 1 4 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 14 19 14 19 15 20 15 20 16 29 16 29 37 38 39 37 38 39 16 30 16 30 40 41 42 40 41 42 15 21 15 21 14 21 14 21 2 5 2 5</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="98">157.5113 -81.4809 37.987 -77.111 43.8968 163.3647 -72.4647 168.5462 51.2227 162.5332 43.5441 -73.7794 147.2324 -89.8365 28.0146 -87.2445 35.6866 153.5377 -120.6258 61.799 34.6721 -142.9031 -13.3028 170.2606 -168.1505 15.4129 59.3426 -55.3266 -123.3558 121.9749 0.513 179.6164 -176.4683 2.6351 129.6423 -53.8307 4.9545 -178.5184 -110.137 66.3901 66.9007 -53.122 -172.7973 -175.0144 64.9629 -54.7124 -58.26 -178.2828 62.0419 -177.2633 61.7904 -57.6638 58.4511 -62.4953 178.0505 -57.6661 -178.6124 61.9334 -177.623 1.8539 -0.0449 179.4319 178.0342 -1.8688 0.5061 -179.3968 -0.0864 -178.9087 -179.5761 1.6016 44.7404 164.4123 -75.846 -135.7826 -16.1107 103.6309 -0.8446 178.2697 179.0609 -1.8248 -70.822 47.322 169.2507 109.2754 -132.5805 -10.6519 -0.2523 -179.0596 178.5777 -0.2296 0.728 179.4994 -178.3781 0.3933 48.4005 -130.639 -130.4006 50.56</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="98">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">231</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">270</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">45</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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= 15225 NPrTT= 76758 LenC2= 12903 LenP2D= 40263.</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= 258 RedAO= T EigKep= 4.08D-04 NBF= 258</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258</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 19 out of a maximum of 231</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="129">0.00094 0.00186 0.00302 0.00386 0.00456 0.00591 0.00669 0.00759 0.00873 0.00908 0.01178 0.01468 0.01512 0.01618 0.01643 0.01729 0.01767 0.01939 0.02014 0.02078 0.02102 0.02111 0.02286 0.02749 0.03830 0.04232 0.04472 0.04653 0.05007 0.05273 0.05386 0.05429 0.05450 0.05474 0.05506 0.05663 0.05694 0.06567 0.07207 0.07263 0.07284 0.07403 0.09459 0.09561 0.10055 0.12890 0.13049 0.14309 0.15052 0.15431 0.15673 0.15914 0.15944 0.15985 0.15994 0.16001 0.16003 0.16004 0.16012 0.16017 0.16020 0.16035 0.16042 0.16070 0.16114 0.16244 0.19350 0.19694 0.21974 0.22579 0.23139 0.23469 0.23650 0.24033 0.24289 0.24752 0.24936 0.24979 0.25035 0.25412 0.25451 0.25796 0.28301 0.29689 0.29794 0.32051 0.32152 0.32233 0.32259 0.32296 0.32406 0.32497 0.32557 0.32653 0.32844 0.33126 0.33203 0.33444 0.33731 0.33770 0.33848 0.33908 0.33971 0.34016 0.34145 0.34177 0.34279 0.34401 0.34615 0.34777 0.35001 0.36971 0.40010 0.40641 0.41605 0.42086 0.42570 0.42592 0.43337 0.44417 0.44500 0.44704 0.45117 0.45757 0.46125 0.51212 0.57761 0.84639 0.96082</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.12951190D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00100716 0.00000061</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000109 0.00000095</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="221">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 R42 R43 R44 R45 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 A74 A75 A76 A77 A78 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="221">2.39176 2.40446 2.81329 2.82367 2.83013 2.69878 2.62016 1.96511 2.68763 2.63546 1.92641 1.94796 1.94927 2.92392 2.09775 2.08927 2.90946 2.08588 2.11057 2.90805 2.11135 2.09103 2.70347 2.69890 2.66065 2.86812 2.67437 2.86103 2.67448 2.06941 2.67550 2.07266 2.84030 2.08827 2.08664 2.08888 2.08857 2.08677 2.08618 2.09022 2.08293 2.09504 2.08746 2.09130 2.08499 1.97901 1.93019 1.98050 2.24233 2.10745 1.92367 2.13175 2.00801 2.13250 1.91905 1.91470 1.91194 1.97220 1.97273 1.91654 1.87205 1.86128 1.86246 1.96959 1.87761 1.93590 1.89387 1.92063 1.86208 1.99007 1.93024 1.86417 1.91614 1.89859 1.85911 2.05584 2.11751 2.10922 2.07701 2.10642 2.09971 2.06188 2.13197 2.08876 2.20830 2.12282 1.95177 2.11695 2.10653 2.05950 2.12706 2.04835 2.10755 2.07392 2.04840 2.16084 1.96039 1.92777 1.92134 1.88494 1.87447 1.89281 1.91444 1.96592 1.93185 1.87228 1.88875 1.88811 1.94375 1.93280 1.95320 1.88860 1.86977 1.87245 1.93477 1.93740 1.93583 1.85832 1.90655 1.88871 2.10438 2.14399 2.03466 2.45323 -1.69976 0.37765 -1.58260 0.54759 2.62500 -1.25724 2.93744 0.90702 2.80464 0.71614 -1.31428 2.84505 -1.26884 0.74735 -1.19158 0.97771 2.99390 -2.27870 0.90054 0.69809 -2.40586 0.00927 -3.10624 -2.98150 0.18618 1.22151 -0.88226 -2.07524 2.10418 0.00854 3.13137 -2.96688 0.15595 2.79495 -0.37126 0.60922 -2.55699 -1.38093 1.73605 1.08538 -1.02018 -3.10997 -3.11871 1.05892 -1.03087 -1.08726 3.09036 1.00057 -3.04231 1.15691 -0.95938 1.06404 -1.01992 -3.13621 -0.96403 -3.04800 1.11890 -3.12275 0.02886 -0.01862 3.13299 3.13162 0.02638 0.02883 -3.07642 0.00222 -3.11740 3.13384 0.01421 0.90349 3.00595 -1.18891 -2.22795 -0.12549 1.96283 -0.02345 3.09553 3.08272 -0.08148 -1.26942 0.79218 2.89257 1.90907 -2.31253 -0.21213 0.00325 -3.13107 3.12344 -0.01087 0.00772 3.14153 -3.11051 0.02330 0.29779 -2.82458 -2.83613 0.32469</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="221">0.00005 0.00003 -0.00003 0.00002 0.00007 -0.00005 0.00009 0.00001 -0.00005 0.00012 0.00002 -0.00004 0.00001 -0.00001 -0.00002 0.00003 0.00002 -0.00003 -0.00001 0.00006 -0.00001 -0.00004 0.00006 -0.00002 -0.00002 0.00002 0.00004 0.00004 0.00007 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00001 -0.00004 0.00006 0.00002 -0.00011 0.00004 0.00001 -0.00007 0.00006 -0.00020 0.00003 0.00014 0.00008 0.00009 -0.00007 -0.00003 -0.00008 0.00008 0.00001 0.00001 -0.00004 -0.00001 0.00005 0.00000 -0.00001 -0.00005 0.00005 -0.00004 -0.00001 0.00005 -0.00001 0.00008 -0.00009 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00005 -0.00003 -0.00002 0.00001 0.00002 0.00002 0.00007 -0.00009 0.00003 -0.00008 0.00006 -0.00004 -0.00007 0.00011 -0.00010 0.00002 0.00011 -0.00005 0.00001 0.00002 0.00011 -0.00006 -0.00007 0.00001 -0.00001 0.00003 0.00003 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00006 -0.00003 -0.00011 0.00004 0.00003 -0.00003 0.00001 0.00002 0.00030 0.00021 0.00016 0.00035 0.00026 0.00021 -0.00014 -0.00017 -0.00013 -0.00021 -0.00025 -0.00020 0.00033 0.00032 0.00032 0.00034 0.00034 0.00033 0.00016 -0.00002 -0.00032 -0.00049 -0.00019 -0.00025 0.00023 0.00017 0.00083 0.00063 -0.00070 -0.00090 -0.00053 -0.00033 0.00109 0.00128 -0.00022 -0.00017 -0.00013 -0.00008 -0.00015 -0.00010 -0.00078 -0.00066 -0.00076 -0.00079 -0.00067 -0.00077 -0.00077 -0.00065 -0.00076 0.00136 0.00132 0.00137 0.00133 0.00129 0.00135 0.00132 0.00127 0.00133 -0.00025 -0.00013 -0.00007 0.00004 0.00031 0.00030 0.00012 0.00011 0.00001 0.00001 -0.00010 -0.00010 -0.00047 -0.00046 -0.00049 -0.00035 -0.00034 -0.00038 -0.00012 0.00002 -0.00011 0.00003 -0.00136 -0.00146 -0.00140 -0.00138 -0.00147 -0.00141 -0.00001 -0.00004 -0.00001 -0.00004 0.00006 0.00009 -0.00008 -0.00005 -0.00096 -0.00116 -0.00098 -0.00119</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="221">2.39181 2.40449 2.81327 2.82369 2.83019 2.69872 2.62025 1.96512 2.68758 2.63558 1.92643 1.94792 1.94928 2.92392 2.09773 2.08930 2.90948 2.08585 2.11056 2.90810 2.11134 2.09099 2.70353 2.69888 2.66062 2.86813 2.67441 2.86107 2.67455 2.06942 2.67549 2.07266 2.84030 2.08828 2.08663 2.08890 2.08858 2.08678 2.08617 2.09020 2.08293 2.09506 2.08745 2.09128 2.08500 1.97897 1.93025 1.98052 2.24223 2.10750 1.92367 2.13168 2.00807 2.13229 1.91909 1.91484 1.91202 1.97229 1.97266 1.91651 1.87198 1.86137 1.86248 1.96960 1.87757 1.93589 1.89391 1.92063 1.86207 1.99002 1.93029 1.86413 1.91612 1.89865 1.85910 2.05592 2.11742 2.10923 2.07700 2.10644 2.09970 2.06187 2.13202 2.08873 2.20828 2.12282 1.95179 2.11698 2.10660 2.05940 2.12709 2.04826 2.10761 2.07388 2.04833 2.16095 1.96029 1.92779 1.92145 1.88489 1.87447 1.89283 1.91455 1.96585 1.93177 1.87229 1.88874 1.88814 1.94379 1.93280 1.95318 1.88859 1.86978 1.87243 1.93477 1.93746 1.93580 1.85821 1.90659 1.88874 2.10435 2.14400 2.03468 2.45352 -1.69955 0.37781 -1.58226 0.54785 2.62521 -1.25738 2.93727 0.90689 2.80443 0.71589 -1.31449 2.84538 -1.26852 0.74767 -1.19124 0.97804 2.99423 -2.27855 0.90052 0.69777 -2.40635 0.00908 -3.10649 -2.98126 0.18635 1.22234 -0.88163 -2.07593 2.10328 0.00801 3.13104 -2.96580 0.15723 2.79472 -0.37143 0.60908 -2.55707 -1.38108 1.73596 1.08460 -1.02084 -3.11073 -3.11949 1.05825 -1.03165 -1.08804 3.08971 0.99981 -3.04095 1.15822 -0.95800 1.06538 -1.01863 -3.13486 -0.96271 -3.04672 1.12023 -3.12300 0.02873 -0.01869 3.13303 3.13193 0.02668 0.02895 -3.07631 0.00223 -3.11739 3.13374 0.01411 0.90302 3.00550 -1.18941 -2.22831 -0.12583 1.96245 -0.02357 3.09555 3.08261 -0.08145 -1.27078 0.79072 2.89117 1.90769 -2.31399 -0.21354 0.00324 -3.13111 3.12344 -0.01090 0.00778 -3.14156 -3.11059 0.02325 0.29684 -2.82573 -2.83711 0.32350</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">0.000049 0.000009 0.003809 0.001007</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-8.448170e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="45">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 R42 R43 R44 R45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 14 14 15 15 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">13 21 7 8 9 10 13 28 6 21 43 44 45 13 22 23 17 24 25 18 26 27 11 12 14 19 15 20 16 29 16 30 21 31 32 33 34 35 36 37 38 39 40 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.2657 1.2724 1.4887 1.4942 1.4976 1.4281 1.3865 1.0399 1.4222 1.3946 1.0194 1.0308 1.0315 1.5473 1.1101 1.1056 1.5396 1.1038 1.1169 1.5389 1.1173 1.1065 1.4306 1.4282 1.408 1.5177 1.4152 1.514 1.4153 1.0951 1.4158 1.0968 1.503 1.1051 1.1042 1.1054 1.1052 1.1043 1.104 1.1061 1.1022 1.1086 1.1046 1.1067 1.1033</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="78">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 A74 A75 A76 A77 A78</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">7 7 8 10 10 13 6 6 21 5 5 44 3 3 3 13 13 22 3 3 3 17 17 24 3 3 3 18 18 26 4 4 11 10 10 14 10 10 15 1 1 4 11 11 16 12 12 16 14 14 15 8 8 8 31 31 32 9 9 9 34 34 35 11 11 11 37 37 38 12 12 12 40 40 41 2 2 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">8 9 9 13 28 28 21 43 43 44 45 45 13 22 23 22 23 23 17 24 25 24 25 25 18 26 27 26 27 27 11 12 12 14 19 19 15 20 20 4 7 7 16 29 29 16 30 30 15 21 21 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 5 16 16</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="78">113.389 110.5915 113.4741 128.4761 120.7482 110.218 122.1402 115.0508 122.1831 109.9537 109.7042 109.5462 112.9989 113.029 109.8097 107.2608 106.6437 106.7113 112.8491 107.5791 110.9191 108.5107 110.0439 106.6895 114.0227 110.5943 106.8089 109.7865 108.7814 106.519 117.7909 121.3242 120.8491 119.0041 120.689 120.3044 118.1373 122.1528 119.6774 126.5264 121.6284 111.8281 121.2925 120.6955 118.0005 121.8718 117.3617 120.7537 118.8269 117.3648 123.8069 112.3221 110.4531 110.0849 107.9993 107.399 108.4498 109.6893 112.6387 110.6866 107.2736 108.2175 108.1805 111.3688 110.7414 111.9099 108.2085 107.1301 107.2833 110.8542 111.0049 110.9146 106.4738 109.2375 108.2151 120.572 122.8415 116.5773</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="97">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="97">8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 13 13 28 28 10 10 28 28 21 21 43 43 6 6 43 43 3 3 22 22 23 23 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 4 4 12 12 4 4 11 11 10 10 19 19 10 10 10 14 14 14 10 10 20 20 10 10 10 15 15 15 11 11 29 29 12 12 30 30 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="97">3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="97">7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 13 13 13 13 6 6 6 6 21 21 21 21 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 11 11 11 11 12 12 12 12 14 14 14 14 19 19 19 19 19 19 15 15 15 15 20 20 20 20 20 20 16 16 16 16 16 16 16 16 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="97">13 22 23 13 22 23 17 24 25 17 24 25 18 26 27 18 26 27 11 12 11 12 1 7 1 7 44 45 44 45 2 16 2 16 1 4 1 4 1 4 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 14 19 14 19 15 20 15 20 16 29 16 29 37 38 39 37 38 39 16 30 16 30 40 41 42 40 41 42 15 21 15 21 14 21 14 21 2 5 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="97">140.5596 -97.389 21.6378 -90.6765 31.3748 150.4016 -72.0345 168.3031 51.9685 160.6941 41.0317 -75.3029 163.0096 -72.6993 42.82 -68.2725 56.0185 171.5378 -130.56 51.597 39.9973 -137.8456 0.5312 -177.9743 -170.8271 10.6674 69.9873 -50.5497 -118.9022 120.5608 0.4892 179.4144 -169.9898 8.9354 160.1386 -21.2719 34.9056 -146.5049 -79.1212 99.4684 62.1877 -58.452 -178.1883 -178.6887 60.6717 -59.0646 -62.2955 177.0648 57.3285 -174.3116 66.286 -54.9682 60.9652 -58.4373 -179.6914 -55.235 -174.6374 64.1084 -178.9204 1.6535 -1.0667 179.5072 179.4289 1.5115 1.6516 -176.2658 0.1273 -178.6141 179.5556 0.8142 51.7662 172.2283 -68.1198 -127.6524 -7.1902 112.4617 -1.3437 177.3609 176.6269 -4.6684 -72.7322 45.3883 165.732 109.3816 -132.498 -12.1543 0.186 -179.397 178.9602 -0.6228 0.4421 -180.0037 -178.2193 1.335 17.0622 -161.8363 -162.4981</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="97">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1.527969"
                                 y3="2.219262"
                                 z3="-1.332191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.564893"
                                 y3="0.201022"
                                 z3="1.931068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="4.043109"
                                 y3="0.122572"
                                 z3="-0.224497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.271089"
                                 y3="-0.043889"
                                 z3="-0.921411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-5.115187"
                                 y3="-0.643408"
                                 z3="-0.09931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-6.497086"
                                 y3="-0.758595"
                                 z3="0.199457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.516401"
                                 y3="0.865575"
                                 z3="-1.407776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="5.304181"
                                 y3="-0.622286"
                                 z3="-0.548061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.229286"
                                 y3="1.04375"
                                 z3="0.949353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.103797"
                                 y3="-0.025121"
                                 z3="-0.494082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.435865"
                                 y3="-0.610268"
                                 z3="0.753983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.111697"
                                 y3="0.519536"
                                 z3="-1.325322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.016682"
                                 y3="1.112891"
                                 z3="-1.198111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.775539"
                                 y3="-0.643236"
                                 z3="1.15791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.444881"
                                 y3="0.480335"
                                 z3="-0.888427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.771212"
                                 y3="-0.102611"
                                 z3="0.337832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.993544"
                                 y3="-1.833756"
                                 z3="-1.427048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.959363"
                                 y3="0.263284"
                                 z3="2.235251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.607971"
                                 y3="-1.202766"
                                 z3="1.643159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.796419"
                                 y3="1.129079"
                                 z3="-2.647592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.184467"
                                 y3="-0.142923"
                                 z3="0.823241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.010302"
                                 y3="1.846181"
                                 z3="-1.592026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.662386"
                                 y3="0.267454"
                                 z3="-2.335815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.746419"
                                 y3="-0.971971"
                                 z3="0.41307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.070004"
                                 y3="0.019421"
                                 z3="-1.035291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.240032"
                                 y3="1.503638"
                                 z3="0.978603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.508529"
                                 y3="1.89089"
                                 z3="0.879544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.799348"
                                 y3="-0.882976"
                                 z3="-0.644521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.047878"
                                 y3="-1.073737"
                                 z3="2.123472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.223319"
                                 y3="0.923161"
                                 z3="-1.510036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.63656"
                                 y3="-1.543675"
                                 z3="-2.422001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.216154"
                                 y3="-2.463056"
                                 z3="-0.974596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.885637"
                                 y3="-2.455428"
                                 z3="-1.564079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.037763"
                                 y3="0.913438"
                                 z3="3.113358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.657387"
                                 y3="-0.570303"
                                 z3="2.368547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.941015"
                                 y3="-0.166498"
                                 z3="2.223934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.505354"
                                 y3="-0.555967"
                                 z3="1.732433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.240021"
                                 y3="-1.360852"
                                 z3="2.666841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.943391"
                                 y3="-2.180804"
                                 z3="1.269741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.265891"
                                 y3="2.094305"
                                 z3="-2.504603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.128796"
                                 y3="0.492699"
                                 z3="-3.244392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.686701"
                                 y3="1.33531"
                                 z3="-3.251916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.878128"
                                 y3="-1.000196"
                                 z3="-1.024174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.873526"
                                 y3="0.172643"
                                 z3="0.433068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.618315"
                                 y3="-1.320823"
                                 z3="1.055512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a43" order="S"/>
                           <bond atomRefs2="a6 a45" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                        </bondArray>
                        <formula concise="C15H24N4O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">268.18609999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H24N4O2/c1-5-19(6-2)9-13(20)17-14-10(3)7-12(8-11(14)4)15(21)18-16/h7-8,17-18H,5-6,9,16H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,19,20,8,9,14,15,7,11,12,16,13,10,21,6,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)/CRV:7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1,21.1/rA:45O1O1NNNNCCCC3C3C3C3C3C3C3CCCCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s3;s3;s4;s10;s10;s1s4s7;s11;s12;s14s15;s8;s9;s11;s12;s2s5s16;s7;s7;s8;s8;s9;s9;s4;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1035">0.000000 7.200356 0.000000 3.456736 8.874137 0.000000 2.314429 6.500408 2.863126 0.000000 7.338010 2.266786 9.191125 6.466823 0.000000 8.695694 2.766353 10.585457 7.881097 1.418511 0.000000 2.406666 8.769083 1.493193 2.470850 8.859651 10.270884 0.000000 4.790515 10.208944 1.499937 4.091426 10.429049 11.825704 2.479717 0.000000 3.726176 8.888844 1.503714 3.665194 9.553291 10.902562 2.469010 2.484617 0.000000 2.898679 5.082703 4.158283 1.439887 5.064796 6.472490 3.838491 5.441116 4.690586 0.000000 4.026786 4.369507 4.642810 2.457930 4.756602 6.088341 4.740435 5.885881 4.953542 1.417862 0.000000 3.139578 4.757109 5.285965 2.481584 4.345512 5.741166 4.641749 6.562879 5.828812 1.415441 2.461039 0.000000 1.216912 7.344413 2.456636 1.403785 7.426675 8.828358 1.534367 3.773732 3.084153 2.507421 3.577001 3.186692 0.000000 5.030672 3.015135 6.029442 3.736942 3.568452 4.819227 6.071564 7.282390 6.240780 2.430199 1.399632 2.821199 4.797474 0.000000 4.359396 3.538646 6.531678 3.752910 3.002672 4.374792 5.996250 7.834512 6.945457 2.427276 2.814795 1.403493 4.516810 2.428565 0.000000 5.163626 2.418240 6.841191 4.234305 2.444949 3.785710 6.596864 8.140445 7.120047 2.795208 2.425849 2.430460 5.173055 1.398631 1.396434 0.000000 5.333494 10.333488 2.485292 4.161245 10.264807 11.654873 3.077127 1.528651 3.809385 5.488576 5.977650 6.543875 4.194860 7.343012 7.808668 8.148810 0.000000 4.739638 8.529909 2.465192 4.157606 9.413805 10.701683 3.718954 3.215524 1.528241 4.903234 4.719669 6.201532 4.035321 5.905213 7.128732 7.002479 4.345059 0.000000 4.627027 5.367684 4.128539 2.891322 6.008629 7.263842 4.695232 5.214671 4.317653 2.541901 1.493747 3.838680 3.926773 2.495929 4.308325 3.785908 5.390507 3.705631 0.000000 2.884711 6.002234 5.505041 2.937711 5.318572 6.645796 4.495219 6.685255 6.180858 2.539588 3.837452 1.489745 3.164616 4.310641 2.496589 3.785449 6.617537 6.870897 5.081373 0.000000 6.546582 1.220780 8.298268 5.728587 1.402792 2.473129 8.080710 9.599203 8.497961 4.289649 3.778257 3.807504 6.642077 2.482992 2.518813 1.494837 9.599927 8.275309 4.976243 5.014333 0.000000 2.523625 9.415557 2.200464 3.394905 9.576054 10.972669 1.113317 2.976124 2.674034 4.651136 5.595203 5.297735 2.160418 6.872794 6.635509 7.315126 3.812600 4.142005 5.598067 4.973231 8.771789 0.000000 3.061462 9.268162 2.150257 2.795671 9.103703 10.521181 1.113695 2.585187 3.422914 4.202584 5.207006 4.886360 2.171975 6.527365 6.280045 6.976856 2.648192 4.580705 5.227163 4.551982 8.468834 1.779507 0.000000 5.570029 10.488250 2.122683 4.761382 10.878648 12.247227 3.415412 1.114283 2.579229 5.995371 6.202232 7.230516 4.566562 7.565891 8.420242 8.562213 2.166917 2.835448 5.288670 7.522685 9.973869 3.869947 3.665479 0.000000 5.055446 11.042341 2.185482 4.800683 11.243838 12.651548 2.715807 1.111605 2.894185 6.197637 6.776750 7.204933 4.201381 8.173236 8.528615 8.948042 2.178647 3.900092 6.204969 7.139931 10.422796 2.808804 2.747637 1.784745 0.000000 4.430722 9.936828 2.188017 4.664483 10.630252 11.978510 3.012114 2.618085 1.110838 5.749992 6.060929 6.827956 3.909060 7.338900 7.974386 8.195770 4.121421 2.181228 5.405760 7.051831 9.568515 2.870140 3.873304 2.589381 2.635815 0.000000 2.987008 8.315137 2.152122 3.463083 9.041532 10.372783 2.506624 3.402716 1.114455 4.313565 4.672237 5.299862 2.673488 5.866912 6.368554 6.610798 4.625865 2.165709 4.308950 5.617261 7.957497 2.522386 3.605239 3.663567 3.705421 1.777042 0.000000 3.189109 6.950703 2.494396 1.029462 6.940133 8.340179 2.566761 3.515838 3.486733 2.092966 2.650728 3.302228 2.082590 4.010742 4.464481 4.739621 3.423335 3.777918 2.599062 3.846903 6.205485 3.637909 2.766745 4.087271 4.382411 4.490965 3.597000 0.000000 5.964238 2.827966 6.636583 4.620329 3.812391 4.857633 6.869632 7.835411 6.727934 3.425002 2.165384 3.912689 5.686379 1.091700 3.412373 2.157500 7.922465 6.155247 2.702015 5.402000 2.668713 7.683254 7.368253 7.980407 8.779111 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4.444750 4.636809 3.434866 4.521912 3.102528 2.522360 3.169350 5.071709 7.288958 5.133829 4.138931 5.315923 1.777693 1.769154 0.000000 4.134529 6.120489 3.275697 2.712931 6.869825 8.150467 3.990740 4.431268 3.254553 2.797952 2.174545 4.165997 3.410958 3.331959 4.852544 4.521002 4.876734 2.635557 1.109782 5.227060 5.776790 4.805945 4.677761 4.460988 5.369115 4.331057 3.275246 2.417287 3.611988 5.921298 5.295219 4.279419 5.801881 3.237159 3.215612 1.566647 0.000000 5.519808 5.105684 5.002385 3.958920 6.069973 7.199952 5.682794 6.043740 4.964485 3.448742 2.163151 4.615232 4.920750 2.618077 4.820643 4.009361 6.291228 4.081371 1.099228 5.959628 4.945534 6.529780 6.276188 5.962477 7.042701 6.004628 4.944836 3.691204 2.369001 5.887083 6.727503 5.503140 7.139451 4.449114 4.497451 2.986305 1.766926 0.000000 5.145130 6.037519 4.140838 3.078139 6.398770 7.650417 4.803114 4.974924 4.614922 2.975675 2.152890 4.271952 4.253313 3.125572 4.818686 4.357249 4.878202 4.000233 1.099321 5.415511 5.535996 5.814831 5.136821 5.026355 6.036251 5.667539 4.828134 2.466053 3.301840 5.892642 5.260645 3.978403 5.703661 4.748515 4.194622 2.993061 1.780444 1.766052 0.000000 2.146648 6.460736 5.258716 3.072569 6.065985 7.367413 4.125353 6.498740 5.765422 2.925822 4.238159 2.141492 2.807175 4.815306 3.156726 4.379784 6.652251 6.608451 5.370125 1.110661 5.606690 4.379519 4.335578 7.352737 6.826975 6.541926 5.073468 4.072999 5.884815 3.332735 6.105387 6.572609 7.708823 7.174773 7.422021 6.144472 5.302238 6.240023 5.829631 0.000000 3.063071 6.822713 5.163482 2.764751 6.003863 7.347173 4.098738 6.166898 6.073223 2.798744 4.159066 2.156303 3.029023 4.835532 3.303782 4.491000 5.912148 6.840480 5.225474 1.098576 5.779111 4.657720 3.905036 7.073927 6.597669 6.905070 5.673792 3.517037 5.911900 3.573424 5.247072 5.724251 6.905672 7.613030 7.452691 6.305622 5.342184 6.205993 5.354867 1.769527 0.000000 3.847183 6.036052 6.592930 4.010233 5.060510 6.279826 5.540196 7.746964 7.261857 3.458613 4.625699 2.169765 4.240593 4.834160 2.625243 4.016226 7.615694 7.945834 5.972362 1.095601 5.003090 5.955843 5.531030 8.602729 8.173828 8.118205 6.660934 4.885882 5.901589 2.359069 6.997210 7.379530 8.634743 8.571125 8.687256 7.325034 6.213685 6.783305 6.302843 1.775740 1.771191 0.000000 7.176201 3.205385 9.027101 6.223982 1.019249 2.043690 8.607925 10.200437 9.540310 4.901633 4.800790 4.072625 7.213445 3.809852 2.851507 2.664548 9.914991 9.503761 6.103522 4.881562 2.151517 9.350321 8.733139 10.721356 10.995514 10.614022 9.072956 6.689287 4.233604 2.583362 9.632164 9.211318 10.875102 10.013705 10.130223 8.507894 6.967429 6.320531 6.367571 5.748072 5.451079 4.539012 0.000000 8.825526 2.752198 10.936536 8.259313 2.010254 1.031254 10.574471 12.243001 11.148893 6.835784 6.493028 6.034148 9.087387 5.213495 4.631838 4.112641 12.178383 10.982147 7.702523 6.880150 2.735481 11.196403 10.894088 12.671762 13.027453 12.198666 10.532748 8.803083 5.262871 4.202730 11.982456 11.485183 13.179211 11.260060 11.715801 9.982356 8.510279 7.612089 8.206274 7.482215 7.688793 6.467925 2.735090 0.000000 9.197569 2.701694 10.834564 8.232951 2.012933 1.031323 10.656481 12.050117 11.102834 6.820486 6.230449 6.275200 9.250133 4.891021 4.943746 4.098696 11.885347 10.760504 7.251102 7.321849 2.713856 11.402056 10.941505 12.386326 12.929082 12.190319 10.625396 8.598772 4.700052 4.810769 11.781977 11.082046 12.825693 11.080553 11.376678 9.699405 8.187626 7.045194 7.613466 8.043060 7.993240 7.066102 2.730595 1.637990 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6719921 0.1294486 0.1199355</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="74">-14.00699 -10.00240 -9.99573 -9.94522 -9.93340 -9.93156 -9.92742 -9.91858 -9.91570 -9.91222 -9.90372 -9.90235 -9.89589 -9.89349 -9.88620 -9.87555 -0.97837 -0.97484 -0.89175 -0.86077 -0.84526 -0.78800 -0.73572 -0.72039 -0.70101 -0.69945 -0.68146 -0.64230 -0.62457 -0.61892 -0.58268 -0.56777 -0.54439 -0.53650 -0.52846 -0.50938 -0.48539 -0.47303 -0.45583 -0.45184 -0.44542 -0.44306 -0.42879 -0.41343 -0.40496 -0.39726 -0.38971 -0.38639 -0.37950 -0.37197 -0.36797 -0.36657 -0.36146 -0.35603 -0.35256 -0.34624 -0.34332 -0.33888 -0.33293 -0.32264 -0.31802 -0.31497 -0.30962 -0.30594 -0.29992 -0.29294 -0.25643 -0.22371 -0.21906 -0.21701 -0.21358 -0.20661 -0.20012 -0.18324</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="179">-0.05647 -0.03484 -0.02321 0.00501 0.05385 0.06133 0.06998 0.07648 0.07729 0.08194 0.08815 0.09331 0.10366 0.10793 0.11083 0.11461 0.11811 0.12531 0.13320 0.14006 0.14442 0.14570 0.14834 0.15094 0.15517 0.15838 0.16066 0.16499 0.17425 0.17846 0.18223 0.18622 0.18832 0.19069 0.19779 0.20400 0.21093 0.21291 0.22107 0.22547 0.23363 0.24092 0.25388 0.25725 0.25975 0.26243 0.27125 0.28012 0.28184 0.28917 0.29576 0.30021 0.30455 0.31167 0.31214 0.32497 0.33574 0.34165 0.34803 0.36133 0.36307 0.36713 0.37006 0.37920 0.38842 0.39397 0.39740 0.40417 0.40803 0.41573 0.42165 0.42976 0.43584 0.44453 0.44565 0.45603 0.45849 0.46851 0.47401 0.48179 0.48500 0.49554 0.50112 0.50472 0.51498 0.52563 0.53706 0.53971 0.55234 0.56875 0.58150 0.59624 0.60118 0.61447 0.63220 0.64005 0.66295 0.67115 0.67557 0.69571 0.71302 0.73690 0.76534 0.76920 0.78730 0.79235 0.80994 0.81963 0.83909 0.85081 0.85285 0.86906 0.87257 0.88490 0.89989 0.91370 0.92592 0.93028 0.94409 0.95163 0.95394 0.97179 0.97623 1.00856 1.01901 1.03583 1.04282 1.04721 1.05266 1.05594 1.06758 1.07448 1.09203 1.09500 1.10560 1.11664 1.12627 1.16629 1.16860 1.18267 1.19907 1.20824 1.22832 1.25610 1.26130 1.29927 1.30937 1.33797 1.34945 1.36078 1.37457 1.42622 1.43488 1.45071 1.50972 1.53426 1.69882 1.73447 22.31185 22.45214 22.50892 22.52539 22.55326 22.59963 22.60919 22.62596 22.63380 22.65934 22.66274 22.66936 22.70409 22.74588 22.82626 31.39864 31.47236 31.51702 31.52550 41.56238 41.57379</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="258">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258</array>
                     <array dataType="xsd:string"
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                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">27.6540 -34.5930 26.9747 -32.2625 6.2519 1.3695 -1.8078 -12.5831 27.5159 26.6820</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9191.6528 -904.6856 -1551.8275 -264.2074 79.4515 -146.6360 178.2298 361.8615 137.4560 -1712.0764 -1899.9239 -404.3524 -31.9341 103.8884 -10.3743</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="1.442381"
                                 y3="2.48942"
                                 z3="-1.497843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.678234"
                                 y3="-0.493549"
                                 z3="1.855911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.994457"
                                 y3="0.152229"
                                 z3="-0.216922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.324287"
                                 y3="0.351574"
                                 z3="-0.483437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-5.159276"
                                 y3="-0.64915"
                                 z3="-0.405379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-6.546178"
                                 y3="-0.882784"
                                 z3="-0.194036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.502772"
                                 y3="1.187355"
                                 z3="-1.167226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="5.037275"
                                 y3="-0.74334"
                                 z3="-0.802741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.406697"
                                 y3="0.78003"
                                 z3="1.078781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.0748"
                                 y3="0.180377"
                                 z3="-0.253638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a43" order="S"/>
                           <bond atomRefs2="a6 a45" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                        </bondArray>
                        <formula concise="C15H24N4O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">268.18609999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H24N4O2/c1-5-19(6-2)9-13(20)17-14-10(3)7-12(8-11(14)4)15(21)18-16/h7-8,17-18H,5-6,9,16H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,19,20,8,9,14,15,7,11,12,16,13,10,21,6,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)/CRV:7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1,21.1/rA:45O1O1NNNNCCCC3C3C3C3C3C3C3CCCCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s3;s3;s4;s10;s10;s1s4s7;s11;s12;s14s15;s8;s9;s11;s12;s2s5s16;s7;s7;s8;s8;s9;s9;s4;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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7.967011 6.337184 4.867397 0.000000 5.047712 4.067135 7.292299 4.636603 2.667960 3.981980 6.705730 8.291336 8.071546 3.421803 3.925800 2.152353 5.263010 3.439850 1.096803 2.189889 7.866148 8.677189 5.443447 2.692229 2.829678 7.390209 6.853631 8.952503 9.015464 8.977109 7.538058 5.457518 4.334118 0.000000 4.672922 9.852696 2.841980 3.832365 9.483958 10.869647 2.900091 2.209978 4.297568 4.976562 5.958485 5.474949 3.724372 7.165671 6.783797 7.542408 1.105062 5.079564 6.046966 5.020508 8.980178 3.774965 2.163804 3.100811 2.575683 4.664961 4.899383 3.429623 8.013234 7.368542 0.000000 5.341563 9.156987 2.784627 3.702531 9.057942 10.402281 3.556662 2.185823 4.052370 4.672356 5.279835 5.440273 4.164757 6.455177 6.592107 7.049415 1.104200 4.296406 5.120316 5.446961 8.425172 4.552986 3.329509 2.506963 3.109261 4.688468 4.740393 2.942525 7.140213 7.334782 1.787323 0.000000 6.240779 10.913268 3.475435 5.105375 10.725067 12.079923 4.123871 2.182021 4.652498 6.244733 6.965869 6.931038 5.169653 8.189492 8.168673 8.744701 1.105390 5.017315 6.744159 6.667383 10.145180 4.877166 3.612624 2.491485 2.510364 4.898803 5.533467 4.411522 8.896262 8.833735 1.781454 1.792681 0.000000 6.117366 9.545709 3.484548 5.009697 10.573831 11.841701 4.601905 4.138673 2.176170 5.916027 5.674579 7.304586 5.181157 6.906076 8.273115 8.123120 5.434307 1.105226 4.402312 7.972674 9.390571 4.658989 5.513543 3.642132 4.605969 2.523454 2.465494 4.298315 7.087191 9.307586 6.133046 5.401559 6.069685 0.000000 6.325310 10.047016 2.900353 4.959174 10.813559 12.121428 4.316042 2.927100 2.212635 6.023730 5.982495 7.349572 5.197686 7.280743 8.422374 8.413592 4.114786 1.104271 4.857332 7.844957 9.746207 4.617902 4.953861 2.114974 3.487425 2.551067 3.105725 4.038079 7.575851 9.421070 4.998637 4.115262 4.555700 1.779253 0.000000 5.509919 8.295219 2.785694 3.824376 9.187107 10.462847 4.055944 3.490914 2.187949 4.617113 4.331493 6.018044 4.397494 5.574579 6.943618 6.778837 4.405943 1.103961 3.097701 6.773170 8.059001 4.530734 4.872133 3.062576 4.331535 3.109021 2.537898 2.958177 5.810602 7.991851 5.121643 4.074232 5.144951 1.789732 1.788539 0.000000 4.293816 5.952173 3.765468 2.760237 6.972116 8.222540 4.212595 5.071536 3.452138 2.834331 2.179535 4.203196 3.564630 3.315367 4.859624 4.529456 5.692422 3.414466 1.106096 5.307082 5.761129 4.672420 5.154378 5.163435 5.892570 4.472491 2.836084 2.607051 3.592945 5.928733 5.969357 5.240279 6.699028 3.671319 4.399761 2.710489 0.000000 5.743836 4.869405 5.247395 3.955131 6.269517 7.363846 5.811384 6.372377 5.034689 3.471235 2.168732 4.652517 5.051606 2.628808 4.845556 4.041198 6.756006 4.613478 1.102238 6.021941 4.955651 6.393058 6.644886 6.319996 7.319299 6.087718 4.563589 3.785529 2.386597 5.924171 7.101004 6.063453 7.696240 4.810655 5.442113 3.656017 1.788941 0.000000 5.145742 5.914723 3.849648 2.961765 6.799715 8.033138 4.630037 4.782231 3.944188 2.951673 2.188239 4.282651 4.158525 3.235811 4.874563 4.477338 5.045308 3.537520 1.108647 5.404852 5.669744 5.390666 5.338747 4.720584 5.804719 5.054737 3.802568 2.422854 3.459983 5.954533 5.473701 4.309777 5.948790 4.102833 4.194996 2.505770 1.781832 1.780486 0.000000 2.256246 6.780890 5.226676 3.127892 5.945332 7.284412 4.140669 6.191073 6.138828 2.983466 4.320549 2.168668 2.845141 4.894001 3.197055 4.461724 5.957200 7.223787 5.460734 1.104635 5.716066 4.629734 4.110766 7.101900 6.601308 6.770426 5.670171 4.097903 5.971648 3.325725 5.223222 5.877246 6.942671 7.913356 7.918923 6.925438 5.413851 6.366181 5.831260 0.000000 3.103148 6.965934 4.705101 2.797428 6.052156 7.421406 3.926368 5.364275 5.907273 2.812045 4.175436 2.172108 2.961682 4.855205 3.333894 4.539176 4.758765 6.823531 5.241688 1.106671 5.854544 4.750628 3.651069 6.240142 5.910858 6.625650 5.726423 3.482695 5.933241 3.588617 4.018007 4.542025 5.668369 7.690114 7.331879 6.438440 5.414367 6.214923 5.288057 1.771515 0.000000 3.969358 6.275437 6.328699 4.044057 4.932336 6.203611 5.475039 7.114989 7.386796 3.472399 4.641738 2.168439 4.247489 4.841341 2.626963 4.033717 6.537469 8.275072 6.002775 1.103330 5.057175 6.161737 5.300379 7.965947 7.659315 8.134239 7.023186 4.890864 5.908035 2.334033 5.796846 6.247105 7.434591 9.051028 8.889759 7.800772 6.271513 6.809739 6.278177 1.800192 1.790365 0.000000 7.082290 3.238374 8.958936 6.330039 1.019410 2.071166 8.574468 9.895474 9.691830 4.987465 5.007962 3.981200 7.173110 4.013940 2.644963 2.659372 9.368623 10.062123 6.431777 4.682083 2.121000 9.326500 8.740947 10.431818 10.725846 10.679023 9.187038 6.991685 4.508471 2.103333 8.977310 8.670530 10.273168 10.663247 10.772431 9.230396 7.144423 6.622261 6.902818 5.415655 5.417776 4.186052 0.000000 8.960777 2.915776 11.000673 8.355648 2.021372 1.030816 10.653199 12.095163 11.470942 6.938743 6.572393 6.158321 9.174298 5.277855 4.749197 4.176591 11.760229 11.721301 7.797818 7.039596 2.807160 11.279552 10.994213 12.548578 12.941251 12.464111 10.808405 9.020845 5.288081 4.361014 11.449480 11.040059 12.714892 12.126975 12.540292 10.851367 8.465517 7.645389 8.473971 7.553658 7.911768 6.627042 2.742549 0.000000 9.318999 2.672033 10.837760 8.296904 2.018918 1.031508 10.688785 11.813259 11.353511 6.883068 6.363212 6.251980 9.307892 5.023828 4.875308 4.096279 11.377859 11.428530 7.484440 7.248570 2.681441 11.434543 11.007841 12.165409 12.744804 12.407508 10.811997 8.804570 4.894905 4.675383 11.171212 10.545297 12.264526 11.886398 12.153382 10.472059 8.319819 7.264103 7.993506 7.952908 7.951076 6.888201 2.748680 1.684659 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6268957 0.1290968 0.1179429</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= 245 245 246 246 247 MxSgAt= 45 MxSgA2= 45.</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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= 15225 NPrTT= 76758 LenC2= 12876 LenP2D= 40111.</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= 258 RedAO= T EigKep= 4.05D-04 NBF= 258</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258</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= 244 246 247 247 247 MxSgAt= 45 MxSgA2= 45.</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">-953.696477349854</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-953.611970168999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.084507180854</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-953.999534425971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.387564256972</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.081690012073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.082155586102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.180196950668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.098506938595</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.184373394801</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004176444133</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.184908991806</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000535597006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.185027574294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000118582488</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.185034601588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007027294</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.185062966116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028364529</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.185062324074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000642042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.185063478610</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001154535</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.185063584614</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000106004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.185063606804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.185063608446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001641</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.185063608560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.185063608598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.185063608569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000029</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">-954.185063609</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">9.502639561466e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.625144135278e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.020150252135e+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=567072454.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      221428 IEndB=      221428 NGot=   939524096 MDV=   381138503</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   381138503 LenY=   381071498</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=  33411 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">1.83812616e+00 -1.25822592e+00 -5.21703892e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="45">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="45">8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027232820 0.063897224 -0.002881913</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015878294 0.018192715 0.065354234</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013666493 0.008741819 -0.008261895</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002567706 -0.001806409 0.009297674</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002247490 -0.002109048 -0.009867411</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006046429 0.004096041 0.008524028</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001395441 -0.007499113 -0.000690866</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005522663 -0.004836262 0.008938925</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009942256 -0.002153790 0.000465833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004277844 -0.001025802 -0.006127899</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000959791 -0.001010826 0.002107811</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000070173 0.002711050 -0.003084652</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023732935 -0.055360156 -0.004104334</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001270139 0.000117168 0.004010720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000652965 0.000016309 -0.003171581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013906074 -0.001920559 0.005237218</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002169107 -0.003763688 -0.000572564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003049844 0.000782277 0.005351260</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010901004 0.001135093 0.007459014</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006258339 0.012109836 -0.009810729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006600538 -0.018072707 -0.057657547</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001728659 0.000081807 0.003039112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001564553 0.000320486 0.005566655</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002751963 0.001902127 -0.004122906</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000913144 0.003448679 -0.001051496</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002507444 -0.000395493 -0.002893828</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002138230 -0.005248929 -0.001872579</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005234476 0.006844855 -0.001002578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000517787 -0.000459008 0.001995549</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002362293 0.001319138 -0.002526074</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000589667 0.001447202 -0.005663798</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002809505 -0.001475030 0.004000874</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005510378 -0.002920781 -0.001737037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001514398 0.003953223 0.006144865</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004973454 -0.004330647 0.000239940</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006995521 0.003390380 0.000551069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007259308 -0.003949460 -0.003994374</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003382234 -0.000931739 0.001343392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004046610 -0.005444392 -0.001398531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000851481 -0.003669416 -0.001034589</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003996720 -0.002846316 -0.001989013</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006382237 -0.001616765 -0.000750468</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006095304 0.000446853 0.000515539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001529789 0.004189139 -0.004111015</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000973134 -0.006297086 0.000235966</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.065354234</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012072134</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-954.211157428964</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.211182120012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024691048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.211181868075</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000251937</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.211182308096</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000440021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.211182415298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000107202</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.211182422585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007287</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.211182422964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000378</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.211182423043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.211182423030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000013</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">-954.211182423</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.494894612022e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.594108990857e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.005029637645e+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=567072454.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      221428 IEndB=      221428 NGot=   939524096 MDV=   381138503</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   381138503 LenY=   381071498</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=  33411 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="258">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258</array>
                     <array dataType="xsd:string" dictRef="x:label" size="258">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="258">-18.734910 -18.729177 -14.044982 -14.028686 -14.017223 -14.016128 -10.000861 -9.997313 -9.950530 -9.938544 -9.938059 -9.937265 -9.921478 -9.921283 -9.917500 -9.910684 -9.902757 -9.900266 -9.900188 -9.899576 -9.882618 -0.949513 -0.946993 -0.884482 -0.865207 -0.848533 -0.782779 -0.737413 -0.715289 -0.705114 -0.701867 -0.682712 -0.643845 -0.625858 -0.616813 -0.585033 -0.579036 -0.544985 -0.535259 -0.529956 -0.501618 -0.488639 -0.475680 -0.456623 -0.455884 -0.446362 -0.443331 -0.424986 -0.420379 -0.403929 -0.397910 -0.388314 -0.384258 -0.378581 -0.370128 -0.364622 -0.363292 -0.359465 -0.352510 -0.351755 -0.346289 -0.343386 -0.336533 -0.332244 -0.330586 -0.325144 -0.317294 -0.314135 -0.307129 -0.304009 -0.295141 -0.252067 -0.224087 -0.218625 -0.212651 -0.209029 -0.205271 -0.201012 -0.187192 -0.070666 -0.035559 -0.024086 0.016634 0.048423 0.053155 0.064722 0.069409 0.074645 0.081623 0.090244 0.097060 0.099889 0.104064 0.107890 0.116222 0.117994 0.126999 0.128521 0.130274 0.141599 0.144669 0.147484 0.149280 0.150519 0.151874 0.157900 0.164528 0.169812 0.173061 0.177659 0.181286 0.185203 0.192011 0.196055 0.199290 0.204358 0.210748 0.219234 0.225345 0.228104 0.235494 0.248209 0.250846 0.256628 0.261897 0.269212 0.278398 0.284211 0.288018 0.290451 0.292082 0.295923 0.301209 0.306043 0.313936 0.321280 0.325327 0.342428 0.344504 0.351193 0.359382 0.363404 0.369801 0.376007 0.387463 0.394441 0.396293 0.400017 0.406924 0.410666 0.424138 0.427379 0.431455 0.434685 0.437991 0.449651 0.458938 0.465074 0.468221 0.476837 0.486551 0.487120 0.494404 0.503334 0.513614 0.523420 0.529669 0.542879 0.546493 0.575833 0.582435 0.602648 0.625247 0.633327 0.641608 0.646700 0.654311 0.669902 0.687890 0.725612 0.729443 0.738717 0.751845 0.767290 0.793513 0.820640 0.825300 0.850645 0.855584 0.865305 0.872041 0.876129 0.884512 0.890467 0.905390 0.923316 0.931281 0.935971 0.953678 0.959239 0.961290 0.984801 0.992954 0.996802 1.020884 1.036005 1.039049 1.047737 1.062548 1.066708 1.085158 1.090370 1.096977 1.110279 1.114670 1.119386 1.140809 1.159261 1.178323 1.181196 1.197002 1.209528 1.217463 1.235771 1.270406 1.279536 1.324797 1.329188 1.338911 1.364575 1.402000 1.425506 1.431954 1.493230 1.532453 1.693698 1.721653 22.300581 22.434758 22.493644 22.512328 22.546474 22.599180 22.607773 22.614446 22.626344 22.637605 22.646609 22.658604 22.693343 22.743840 22.811573 31.405648 31.476438 31.516263 31.532716 41.564255 41.570984</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="258">29.117280 29.117946 22.046908 22.044153 22.049931 22.050545 15.957488 15.956423 15.955324 15.956046 15.959085 15.959105 15.954595 15.955082 15.953475 15.953610 15.953124 15.955632 15.956770 15.957005 15.955188 2.304965 2.451408 2.306616 1.927418 1.880082 1.596229 1.878605 1.518958 1.396595 1.602500 1.603817 1.519544 1.505254 1.508195 1.673042 1.386962 1.691147 1.484067 1.420626 1.623734 1.315799 1.458707 1.315590 1.259930 1.417672 1.223955 1.257886 1.281815 1.033554 1.366449 1.311241 1.014845 1.359719 1.336347 1.062428 1.299223 1.188024 1.391203 1.427501 1.740814 1.830115 1.332234 1.297963 1.215834 1.257738 1.559473 1.343562 1.210167 1.404856 1.396257 1.704314 1.873710 1.389571 2.077684 1.811204 1.807920 2.175311 1.949633 1.750393 1.445171 2.100366 1.955487 1.199221 1.610559 1.167628 1.306715 1.110579 1.046771 1.740110 1.437653 1.130165 1.258664 1.307049 1.300846 1.395302 1.268246 1.382956 1.735343 1.063255 1.256737 1.228248 1.373358 1.524379 1.144467 1.300287 1.114797 1.289749 1.118794 1.202684 1.041419 1.429997 1.211148 1.414167 1.341324 1.655142 1.595867 1.750368 1.607666 1.347393 1.415042 1.517717 1.437758 1.531648 1.445851 1.557220 1.418342 1.568477 1.558923 1.547088 1.541055 1.634892 1.609444 1.715702 2.120886 1.549390 1.966534 2.135819 1.883358 1.719033 2.235939 1.893881 1.979083 2.149821 1.868436 1.899813 1.945528 2.113089 1.721100 2.142455 1.957688 1.986850 2.215924 2.103522 2.296931 2.233449 2.311587 2.187568 1.962385 1.982918 2.288297 2.681744 2.187687 1.797486 2.072807 1.968158 2.225870 2.100361 1.952701 2.194483 2.242745 2.295873 2.584677 2.342473 2.411113 2.657920 2.121314 2.227418 2.448771 2.279119 2.239030 2.287757 2.383247 2.466907 2.447318 2.548568 2.668537 2.744427 2.811901 2.767003 2.867857 2.949194 2.757615 2.619763 2.917957 2.894635 2.918558 2.854328 3.037920 2.840281 2.875731 2.950242 2.817262 2.902126 2.857096 2.822383 2.703958 2.804217 2.681558 2.759253 2.756563 2.825666 2.704916 2.608839 2.717015 2.963132 2.642979 2.661489 2.784242 2.782784 2.757025 2.856781 2.717500 2.904805 3.463659 2.855070 2.817641 2.712633 2.718940 2.757250 2.926178 3.251397 3.165648 3.994137 3.932556 5.154713 5.168792 57.413012 57.407364 57.400720 57.411920 57.410659 57.409657 57.389763 57.403691 57.382965 57.385476 57.395338 57.394537 57.392754 57.397376 57.385292 80.091766 80.055135 80.073065 80.070886 105.844508 105.843938</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.494894612022D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT8161.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-15T14:04:15.000+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="45">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="45">O O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
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                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">268.18609999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H24N4O2/c1-5-19(6-2)9-13(20)17-14-10(3)7-12(8-11(14)4)15(21)18-16/h7-8,17-18H,5-6,9,16H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,19,20,8,9,14,15,7,11,12,16,13,10,21,6,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)/CRV:7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1,21.1/rA:45O1O1NNNNCCCC3C3C3C3C3C3C3CCCCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s3;s3;s4;s10;s10;s1s4s7;s11;s12;s14s15;s8;s9;s11;s12;s2s5s16;s7;s7;s8;s8;s9;s9;s4;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s5;s6;s6;/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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000234316</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">129</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H24N4O2)]</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="1.44238"
                        y3="2.48942"
                        z3="-1.49784"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.67823"
                        y3="-0.49355"
                        z3="1.85591"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.99446"
                        y3="0.15223"
                        z3="-0.21692"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.32429"
                        y3="0.35157"
                        z3="-0.48344"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-5.15928"
                        y3="-0.64915"
                        z3="-0.40538"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-6.54618"
                        y3="-0.88278"
                        z3="-0.19404"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.50277"
                        y3="1.18736"
                        z3="-1.16723"/>
                  <atom elementType="C"
                        id="a8"
                        x3="5.03728"
                        y3="-0.74334"
                        z3="-0.80274"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.4067"
                        y3="0.78003"
                        z3="1.07878"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.0748"
                        y3="0.18038"
                        z3="-0.25364"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.49113"
                        y3="-0.22794"
                        z3="1.05273"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.02731"
                        y3="0.36368"
                        z3="-1.30191"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.97796"
                        y3="1.42837"
                        z3="-1.06282"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.86268"
                        y3="-0.42665"
                        z3="1.30112"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.39606"
                        y3="0.16471"
                        z3="-1.00227"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.82927"
                        y3="-0.23293"
                        z3="0.28565"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.46571"
                        y3="-1.72906"
                        z3="-1.83817"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.53304"
                        y3="-0.21579"
                        z3="2.24519"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.52539"
                        y3="-0.43241"
                        z3="2.16108"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.61261"
                        y3="0.71427"
                        z3="-2.71516"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.26988"
                        y3="-0.45639"
                        z3="0.65141"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.00143"
                        y3="2.17026"
                        z3="-1.0349"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.70231"
                        y3="0.86699"
                        z3="-2.2064"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.48197"
                        y3="-1.32299"
                        z3="0.02468"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.8649"
                        y3="-0.14727"
                        z3="-1.25786"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.36442"
                        y3="1.34215"
                        z3="0.95596"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.63255"
                        y3="1.52899"
                        z3="1.33205"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.01467"
                        y3="-0.3128"
                        z3="-0.07926"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.21412"
                        y3="-0.71728"
                        z3="2.29673"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.12012"
                        y3="0.35191"
                        z3="-1.80456"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.02327"
                        y3="-1.21293"
                        z3="-2.70938"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.68235"
                        y3="-2.35837"
                        z3="-1.38038"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.26752"
                        y3="-2.38894"
                        z3="-2.21703"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.73868"
                        y3="0.33267"
                        z3="3.18244"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.35598"
                        y3="-0.93776"
                        z3="2.10046"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.59556"
                        y3="-0.78382"
                        z3="2.3763"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.18408"
                        y3="0.44929"
                        z3="2.27151"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.02138"
                        y3="-0.60873"
                        z3="3.12535"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.17934"
                        y3="-1.30626"
                        z3="1.96659"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.26916"
                        y3="1.76242"
                        z3="-2.77563"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.23612"
                        y3="0.08629"
                        z3="-3.04686"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.44849"
                        y3="0.56441"
                        z3="-3.41956"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.8421"
                        y3="-0.77352"
                        z3="-1.36617"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-6.99856"
                        y3="-0.02427"
                        z3="0.15366"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.67022"
                        y3="-1.64119"
                        z3="0.49404"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a43" order="S"/>
                  <bond atomRefs2="a6 a45" order="S"/>
                  <bond atomRefs2="a6 a44" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
               </bondArray>
               <formula concise="C15H24N4O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">268.18609999999984</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/C15H24N4O2/c1-5-19(6-2)9-13(20)17-14-10(3)7-12(8-11(14)4)15(21)18-16/h7-8,17-18H,5-6,9,16H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,19,20,8,9,14,15,7,11,12,16,13,10,21,6,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)/CRV:7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1,21.1/rA:45O1O1NNNNCCCC3C3C3C3C3C3C3CCCCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s3;s3;s4;s10;s10;s1s4s7;s11;s12;s14s15;s8;s9;s11;s12;s2s5s16;s7;s7;s8;s8;s9;s9;s4;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s5;s6;s6;/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-3293.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=000234316-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">000234316</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">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 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">0.000210 0.000054 0.108106 0.025691</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.713460e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1685.3787424894</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">258</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">600</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">258</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">79</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">79</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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="1.442381"
                                 y3="2.48942"
                                 z3="-1.497843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.678234"
                                 y3="-0.493549"
                                 z3="1.855911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.994457"
                                 y3="0.152229"
                                 z3="-0.216922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.324287"
                                 y3="0.351574"
                                 z3="-0.483437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-5.159276"
                                 y3="-0.64915"
                                 z3="-0.405379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-6.546178"
                                 y3="-0.882784"
                                 z3="-0.194036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.502772"
                                 y3="1.187355"
                                 z3="-1.167226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="5.037275"
                                 y3="-0.74334"
                                 z3="-0.802741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.406697"
                                 y3="0.78003"
                                 z3="1.078781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.0748"
                                 y3="0.180377"
                                 z3="-0.253638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.491132"
                                 y3="-0.227942"
                                 z3="1.052731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.027313"
                                 y3="0.363677"
                                 z3="-1.301908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.977955"
                                 y3="1.428372"
                                 z3="-1.062821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.862682"
                                 y3="-0.426652"
                                 z3="1.301123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.396057"
                                 y3="0.164711"
                                 z3="-1.002269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.829268"
                                 y3="-0.232928"
                                 z3="0.285651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.465708"
                                 y3="-1.729058"
                                 z3="-1.838165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.533043"
                                 y3="-0.215787"
                                 z3="2.245191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.525386"
                                 y3="-0.432405"
                                 z3="2.161076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.612607"
                                 y3="0.714274"
                                 z3="-2.715159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.269878"
                                 y3="-0.45639"
                                 z3="0.651406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.001429"
                                 y3="2.170262"
                                 z3="-1.034895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.702308"
                                 y3="0.866986"
                                 z3="-2.206402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.481971"
                                 y3="-1.322987"
                                 z3="0.02468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.8649"
                                 y3="-0.147274"
                                 z3="-1.257857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.364425"
                                 y3="1.342152"
                                 z3="0.955959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.63255"
                                 y3="1.528994"
                                 z3="1.332046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.014666"
                                 y3="-0.312795"
                                 z3="-0.079255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.214121"
                                 y3="-0.717275"
                                 z3="2.296731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.120116"
                                 y3="0.351912"
                                 z3="-1.80456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.023271"
                                 y3="-1.212927"
                                 z3="-2.709384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.682345"
                                 y3="-2.358369"
                                 z3="-1.380379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.267523"
                                 y3="-2.388939"
                                 z3="-2.217028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.738678"
                                 y3="0.33267"
                                 z3="3.182438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.355977"
                                 y3="-0.93776"
                                 z3="2.100455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.595555"
                                 y3="-0.783818"
                                 z3="2.376297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.184078"
                                 y3="0.449286"
                                 z3="2.271505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.02138"
                                 y3="-0.608731"
                                 z3="3.125346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.179342"
                                 y3="-1.306257"
                                 z3="1.966592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.269162"
                                 y3="1.762419"
                                 z3="-2.775629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.23612"
                                 y3="0.086294"
                                 z3="-3.046857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.448489"
                                 y3="0.564407"
                                 z3="-3.419559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.8421"
                                 y3="-0.773522"
                                 z3="-1.366174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.998555"
                                 y3="-0.024273"
                                 z3="0.153663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.670215"
                                 y3="-1.641188"
                                 z3="0.494039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a43" order="S"/>
                           <bond atomRefs2="a6 a45" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                        </bondArray>
                        <formula concise="C15H24N4O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">268.18609999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H24N4O2/c1-5-19(6-2)9-13(20)17-14-10(3)7-12(8-11(14)4)15(21)18-16/h7-8,17-18H,5-6,9,16H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,19,20,8,9,14,15,7,11,12,16,13,10,21,6,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)/CRV:7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1,21.1/rA:45O1O1NNNNCCCC3C3C3C3C3C3C3CCCCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s3;s3;s4;s10;s10;s1s4s7;s11;s12;s14s15;s8;s9;s11;s12;s2s5s16;s7;s7;s8;s8;s9;s9;s4;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1035">0.000000 7.589974 0.000000 3.690029 8.940315 0.000000 2.369251 6.497464 2.690832 0.000000 7.390939 2.317120 9.190677 6.560803 0.000000 8.768623 2.800536 10.591353 7.971926 1.422233 0.000000 2.459653 8.882210 1.488730 2.431439 8.887308 10.306016 0.000000 4.884380 10.075810 1.494221 3.884208 10.204725 11.600274 2.493017 0.000000 4.283477 9.206623 1.497639 3.482147 9.785353 11.151255 2.455105 2.501681 0.000000 3.030110 5.108422 4.069520 1.428132 5.153934 6.558399 3.827227 5.223799 4.713676 0.000000 4.198566 4.271706 4.677292 2.447733 4.908673 6.216657 4.783570 5.854203 5.000541 1.430614 0.000000 3.264439 4.902640 5.141992 2.489993 4.347724 5.765320 4.606328 6.184972 5.947226 1.428198 2.486328 0.000000 1.265664 7.517821 2.531870 1.386529 7.462466 8.874518 1.547274 3.760773 3.302362 2.534970 3.649017 3.197245 0.000000 5.221219 2.870470 6.078293 3.734576 3.718761 4.937478 6.122570 7.220522 6.388320 2.445872 1.407954 2.845739 4.876458 0.000000 4.514806 3.716293 6.438602 3.760992 2.941773 4.355914 5.989090 7.491248 7.140508 2.439042 2.829477 1.415214 4.553294 2.437173 0.000000 5.370197 2.439737 6.853039 4.264406 2.465705 3.803660 6.650021 7.957865 7.349444 2.837031 2.460755 2.474535 5.261909 1.415274 1.415813 0.000000 5.201142 9.939032 2.527795 4.004103 9.790781 11.166063 3.143703 1.539621 3.848062 5.174252 5.931348 5.902575 4.093829 7.183308 7.167210 7.743751 0.000000 5.557035 9.223682 2.547059 4.250109 10.057553 11.364148 3.830777 3.134079 1.538872 5.256739 5.163762 6.620819 4.491623 6.468464 7.661801 7.618643 4.355263 0.000000 4.771334 5.212919 4.246307 2.871640 6.240918 7.467022 4.750373 5.407221 4.207842 2.562532 1.517743 3.877741 3.995743 2.538192 4.347198 3.848469 5.762063 4.014388 0.000000 2.975899 6.235611 5.270875 2.977195 5.278845 6.641831 4.422245 6.140289 6.292195 2.575533 3.885810 1.513994 3.154547 4.358316 2.533122 3.849109 5.703356 7.207482 5.136883 0.000000 6.776944 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                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H24N4O2</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="1.478809"
                                 y3="-1.891326"
                                 z3="-1.941308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.973784"
                                 y3="1.721044"
                                 z3="-0.231766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.81447"
                                 y3="0.112039"
                                 z3="0.09524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.178308"
                                 y3="-0.367605"
                                 z3="-0.152083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-5.350647"
                                 y3="-0.448822"
                                 z3="0.488442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-6.758138"
                                 y3="-0.273537"
                                 z3="0.593297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.435638"
                                 y3="-1.103412"
                                 z3="-0.676435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.827624"
                                 y3="-0.153768"
                                 z3="1.160868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.199945"
                                 y3="1.224617"
                                 z3="-0.830233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.238378"
                                 y3="-0.191484"
                                 z3="-0.112819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.74356"
                                 y3="1.146592"
                                 z3="-0.081176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.124475"
                                 y3="-1.310287"
                                 z3="-0.059323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.925375"
                                 y3="-1.162953"
                                 z3="-1.007521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.135423"
                                 y3="1.349523"
                                 z3="-0.018977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.516102"
                                 y3="-1.057721"
                                 z3="-0.010179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.036532"
                                 y3="0.258727"
                                 z3="0.015216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.248232"
                                 y3="-0.933023"
                                 z3="2.355648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.206294"
                                 y3="2.614742"
                                 z3="-0.170203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.202046"
                                 y3="2.332876"
                                 z3="-0.127024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.619181"
                                 y3="-2.736526"
                                 z3="-0.007387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.504599"
                                 y3="0.57675"
                                 z3="0.067275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.987024"
                                 y3="-1.198463"
                                 z3="-1.635193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.666309"
                                 y3="-2.009164"
                                 z3="-0.085891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.193927"
                                 y3="0.822283"
                                 z3="1.52352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.712154"
                                 y3="-0.693703"
                                 z3="0.744377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.195564"
                                 y3="1.022063"
                                 z3="-1.295017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.46205"
                                 y3="1.225114"
                                 z3="-1.654796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.80529"
                                 y3="0.238238"
                                 z3="0.41468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.553195"
                                 y3="2.361781"
                                 z3="-0.016282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.18644"
                                 y3="-1.925826"
                                 z3="-0.014223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.882422"
                                 y3="-1.934691"
                                 z3="2.065805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.405632"
                                 y3="-0.379068"
                                 z3="2.805556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.025463"
                                 y3="-1.075862"
                                 z3="3.128562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.398703"
                                 y3="3.389162"
                                 z3="-0.934909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.989105"
                                 y3="2.714978"
                                 z3="0.602179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.230074"
                                 y3="2.828108"
                                 z3="0.299053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.907781"
                                 y3="2.253188"
                                 z3="-0.974984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.359176"
                                 y3="3.275552"
                                 z3="-0.233429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.809476"
                                 y3="2.413669"
                                 z3="0.796881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.208902"
                                 y3="-3.044234"
                                 z3="-0.985757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.204447"
                                 y3="-2.839164"
                                 z3="0.724611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.426726"
                                 y3="-3.430165"
                                 z3="0.282571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.994461"
                                 y3="-1.322252"
                                 z3="0.875029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-7.173184"
                                 y3="-0.189774"
                                 z3="-0.346544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.962924"
                                 y3="0.578056"
                                 z3="1.138146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a43" order="S"/>
                           <bond atomRefs2="a6 a45" order="S"/>
                           <bond atomRefs2="a6 a44" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                        </bondArray>
                        <formula concise="C15H24N4O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">268.18609999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H24N4O2/c1-5-19(6-2)9-13(20)17-14-10(3)7-12(8-11(14)4)15(21)18-16/h7-8,17-18H,5-6,9,16H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,19,20,8,9,14,15,7,11,12,16,13,10,21,6,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)/CRV:7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1,21.1/rA:45O1O1NNNNCCCC3C3C3C3C3C3C3CCCCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s3;s3;s4;s10;s10;s1s4s7;s11;s12;s14s15;s8;s9;s11;s12;s2s5s16;s7;s7;s8;s8;s9;s9;s4;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6268957 0.1290968 0.1179429</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= 15225 NPrTT= 76758 LenC2= 12876 LenP2D= 40111.</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= 258 RedAO= T EigKep= 4.05D-04 NBF= 258</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258</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= 245 246 247 247 247 MxSgAt= 45 MxSgA2= 45.</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">-953.725711373542</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-953.546106562933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.179604810609</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.006844288783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.460737725850</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.064848763260</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.058004474477</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.201082075497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.136233312237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.209849662665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008767587169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.210708751537</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000859088871</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.210967522089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000258770552</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.211000531651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033009562</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.211003266861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002735210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.211105259740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000101992879</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.211105588914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000329174</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.211105574048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000014866</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.211105667141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000093094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.211105684774</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017633</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.211105685448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000674</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.211105685512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-954.211105685551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000039</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">-954.211105686</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">9.494898067174e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.594109520064e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.005029865171e+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=567072886.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      221860 IEndB=      221860 NGot=   939524096 MDV=   381138071</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   381138071 LenY=   381071066</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=  33411 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=    45.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     46 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=111111111111111111111111111111111111111111111</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= 939523384 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=566864184.</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= 33411 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 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 0 Test12= 1.41D-14 1.00D-09 XBig12= 4.80D+02 1.12D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 135 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 1 Test12= 1.41D-14 1.00D-09 XBig12= 1.57D+02 2.37D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 2 Test12= 1.41D-14 1.00D-09 XBig12= 4.19D-01 5.84D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 3 Test12= 1.41D-14 1.00D-09 XBig12= 1.84D-04 1.58D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">74 vectors produced by pass 4 Test12= 1.41D-14 1.00D-09 XBig12= 2.10D-08 1.36D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 1.41D-14 1.00D-09 XBig12= 1.81D-12 1.33D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.41D-14 1.00D-09 XBig12= 8.97D-16 2.67D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 621 with 138 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 211.81 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">298.041 -5.116 201.065 -7.220 0.887 136.312</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">453.014 -20.357 393.686 -15.982 14.020 238.255</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">PT4288.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-15T14:32:00.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="79">-18.73491 -18.72918 -14.04498 -14.02868 -14.01721 -14.01613 -10.00086 -9.99731 -9.95053 -9.93855 -9.93805 -9.93725 -9.92148 -9.92128 -9.91750 -9.91068 -9.90275 -9.90027 -9.90019 -9.89957 -9.88261 -0.94951 -0.94699 -0.88448 -0.86520 -0.84853 -0.78278 -0.73741 -0.71529 -0.70511 -0.70186 -0.68271 -0.64384 -0.62586 -0.61681 -0.58503 -0.57903 -0.54498 -0.53526 -0.52995 -0.50162 -0.48864 -0.47568 -0.45662 -0.45588 -0.44636 -0.44333 -0.42498 -0.42038 -0.40393 -0.39791 -0.38831 -0.38426 -0.37858 -0.37013 -0.36462 -0.36329 -0.35946 -0.35251 -0.35175 -0.34629 -0.34338 -0.33653 -0.33224 -0.33059 -0.32514 -0.31729 -0.31413 -0.30713 -0.30401 -0.29514 -0.25207 -0.22409 -0.21863 -0.21265 -0.20903 -0.20527 -0.20101 -0.18719</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="179">-0.07066 -0.03556 -0.02409 0.01663 0.04843 0.05316 0.06473 0.06941 0.07465 0.08162 0.09025 0.09706 0.09990 0.10407 0.10789 0.11623 0.11800 0.12700 0.12853 0.13028 0.14161 0.14467 0.14748 0.14928 0.15052 0.15188 0.15790 0.16453 0.16981 0.17306 0.17766 0.18128 0.18521 0.19201 0.19606 0.19929 0.20436 0.21075 0.21923 0.22535 0.22810 0.23549 0.24822 0.25086 0.25664 0.26191 0.26922 0.27840 0.28424 0.28805 0.29045 0.29209 0.29593 0.30123 0.30605 0.31395 0.32130 0.32533 0.34244 0.34451 0.35116 0.35938 0.36341 0.36982 0.37601 0.38745 0.39444 0.39629 0.40006 0.40692 0.41070 0.42413 0.42740 0.43146 0.43465 0.43799 0.44964 0.45894 0.46506 0.46821 0.47684 0.48657 0.48711 0.49442 0.50334 0.51362 0.52341 0.52965 0.54288 0.54648 0.57583 0.58243 0.60265 0.62523 0.63331 0.64163 0.64668 0.65432 0.66988 0.68788 0.72561 0.72944 0.73872 0.75183 0.76730 0.79352 0.82062 0.82530 0.85067 0.85560 0.86532 0.87206 0.87613 0.88452 0.89046 0.90540 0.92328 0.93128 0.93596 0.95368 0.95924 0.96129 0.98481 0.99296 0.99681 1.02088 1.03599 1.03906 1.04774 1.06255 1.06671 1.08517 1.09037 1.09697 1.11027 1.11467 1.11938 1.14082 1.15926 1.17832 1.18120 1.19700 1.20954 1.21746 1.23576 1.27041 1.27953 1.32481 1.32920 1.33892 1.36458 1.40199 1.42553 1.43197 1.49321 1.53245 1.69370 1.72167 22.30058 22.43476 22.49365 22.51233 22.54647 22.59918 22.60777 22.61445 22.62635 22.63760 22.64661 22.65861 22.69334 22.74384 22.81157 31.40565 31.47644 31.51627 31.53272 41.56425 41.57099</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="45">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="45">O O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="45">-0.244977 -0.283051 -0.173239 -0.458314 -0.403163 -0.503239 -0.477336 -0.314201 -0.320998 0.162473 0.370584 0.371842 0.149290 -0.602493 -0.574336 0.350200 -0.671069 -0.694173 -0.840105 -0.832065 0.117547 0.243482 0.239599 0.210330 0.197700 0.203866 0.225031 0.357004 0.279525 0.222747 0.214629 0.222672 0.218867 0.223536 0.213738 0.232575 0.237036 0.244588 0.221180 0.295677 0.216517 0.216291 0.326428 0.302218 0.305588</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">O O N N N N C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.244977 -0.283051 -0.173239 -0.101310 -0.076734 0.104566 0.005744 0.093829 0.107899 0.162473 0.370584 0.371842 0.149290 -0.322968 -0.351589 0.350200 -0.014902 -0.024325 -0.137301 -0.103579 0.117547</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.11138339e+00 1.13204936e-01 1.24030749e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.98041476e+02 -5.11556098e+00 2.01065321e+02 -7.22035580e+00 8.87329683e-01 1.36312114e+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">-18.7598 -16.4113 -6.0570 0.0007 0.0008 0.0009 6.1544 23.3202 33.0587</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="129">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="129">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="129">-15.8304 21.7191 32.9775 44.9964 49.3652 72.5176 86.2833 97.0477 102.6280 108.0987 120.5946 132.9046 165.9306 170.5634 186.7938 198.8097 208.8348 214.2443 235.2110 250.1996 265.0592 281.7537 294.4169 298.7635 319.1991 354.6727 368.5387 394.2765 408.8276 447.3393 489.7484 510.6006 516.6139 520.6766 539.9174 556.6744 563.5759 591.0083 614.6014 720.7706 742.3708 760.1253 770.9348 793.6194 797.5494 801.4408 834.3346 838.2075 882.2025 898.0177 919.1193 927.6134 951.5121 963.1632 985.9244 994.5071 1001.1854 1043.4988 1049.7851 1055.1369 1065.2798 1073.7983 1087.7254 1093.2448 1111.8865 1154.1418 1161.0470 1182.9012 1197.7424 1235.2326 1246.4291 1248.6997 1281.0348 1282.7125 1287.7125 1287.8956 1322.7635 1326.8117 1362.5873 1368.9033 1374.5843 1390.3835 1392.0701 1398.3739 1400.5274 1411.5887 1432.0826 1446.9382 1451.5235 1454.6906 1463.3693 1470.1164 1471.1269 1473.1075 1477.1429 1477.8986 1482.9544 1488.2674 1492.2776 1498.4796 1573.0679 1603.0658 1613.1524 1635.4070 1681.8287 2888.0028 2894.4629 2964.6844 2964.9937 2976.1782 2985.4176 2989.8803 3020.0859 3041.3530 3046.1507 3050.4108 3058.5555 3080.2336 3083.0637 3085.9040 3090.5450 3092.0203 3093.8233 3120.1785 3149.9439 3257.2303 3381.4062 3493.5773 3569.8252</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="129">3.0658 3.6520 4.5715 4.6385 4.1175 2.2541 1.8739 3.1727 4.9228 2.2645 1.6251 3.4312 1.3503 1.4350 1.5181 1.5519 2.8765 1.6478 2.2851 2.4308 4.0569 2.2827 2.6146 2.7025 3.4493 5.0799 3.3650 3.8639 4.7386 2.6770 4.1263 2.5723 3.8873 2.8445 2.3872 2.7155 3.7050 2.9990 4.0065 4.8653 3.3979 2.5390 3.7437 1.6981 1.1994 1.4118 1.1865 4.0795 1.4672 2.0496 3.6158 1.5527 5.2626 2.6168 1.9067 2.2755 1.7391 1.7850 1.5668 1.6483 2.6125 1.9564 2.1016 2.3898 1.9373 1.9765 2.5949 2.3814 2.3516 2.3678 1.7462 1.3727 1.2331 1.6727 1.1671 1.1821 3.8148 1.4040 1.3256 1.3901 6.0123 1.2270 1.2361 1.3517 1.2578 2.6348 1.9027 1.0813 1.2009 1.4374 1.1751 1.0570 1.0520 1.1093 1.1121 1.2426 1.0893 1.2305 1.1088 1.6626 7.3563 7.8312 5.6367 7.6598 1.0608 1.0710 1.0710 1.0439 1.0615 1.0367 1.0358 1.0361 1.0900 1.0941 1.0951 1.0896 1.0965 1.0987 1.0975 1.0999 1.1006 1.0993 1.0983 1.0910 1.0920 1.0757 1.0428 1.0980 1.0790</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="129">0.0005 0.0010 0.0029 0.0055 0.0059 0.0070 0.0082 0.0176 0.0305 0.0156 0.0139 0.0357 0.0219 0.0246 0.0312 0.0361 0.0739 0.0446 0.0745 0.0897 0.1679 0.1068 0.1335 0.1421 0.2071 0.3765 0.2693 0.3539 0.4666 0.3156 0.5831 0.3951 0.6113 0.4544 0.4100 0.4958 0.6933 0.6172 0.8917 1.4892 1.1033 0.8644 1.3110 0.6301 0.4495 0.5343 0.4866 1.6887 0.6728 0.9738 1.7997 0.7872 2.8072 1.4303 1.0920 1.3260 1.0271 1.1452 1.0173 1.0812 1.7467 1.3291 1.4650 1.6828 1.4112 1.5512 2.0609 1.9633 1.9877 2.1286 1.5984 1.2611 1.1923 1.6216 1.1402 1.1552 3.9326 1.4563 1.4501 1.5348 6.6932 1.3975 1.4113 1.5573 1.4535 3.0933 2.2991 1.3338 1.4907 1.7922 1.4826 1.3459 1.3414 1.4183 1.4296 1.5991 1.4114 1.6058 1.4548 2.1996 10.7252 11.8571 8.6423 12.0703 1.7679 5.2629 5.2865 5.4056 5.4982 5.4104 5.4394 5.4570 5.8573 5.9625 5.9872 5.9735 6.0436 6.1421 6.1465 6.1712 6.1935 6.1922 6.1938 6.2578 6.3836 6.7240 7.0251 7.8958 8.1017</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="129">0.2005 0.7653 1.5369 1.2172 1.2869 0.4349 0.2920 3.3639 4.7657 7.3633 14.2250 4.4970 1.0835 2.4438 1.2297 1.6927 4.9930 1.4100 1.2962 3.3646 24.5954 1.7721 7.5525 5.3297 3.9043 8.9441 0.2140 9.8406 16.5329 2.4774 7.0145 24.0103 10.9760 31.4581 53.3923 27.9402 7.6014 24.9245 8.5390 4.7645 9.3080 9.9219 4.3153 129.2449 12.1858 16.9469 60.5961 37.5983 9.1627 13.9547 10.8735 12.5453 2.6784 15.8894 13.3652 14.3148 5.3599 6.1370 5.5654 10.6761 25.9156 22.1629 5.4874 1.2510 21.3211 10.1553 35.1997 15.2272 29.6996 6.1432 62.7269 18.9347 20.8010 20.2844 0.4805 15.9312 66.6280 5.0996 3.3534 32.7100 31.4115 16.3984 24.5181 16.5173 18.3063 38.1122 40.4007 14.0638 152.5061 239.0689 67.2789 31.5213 16.0354 67.8043 10.5428 97.1944 16.1050 114.6732 14.6108 134.9607 106.1628 78.8295 47.5474 170.8462 31.5815 29.0556 184.7137 42.0858 41.0639 25.5304 21.7502 22.7366 16.7443 17.8023 7.3996 10.2537 13.9497 24.0278 77.3936 14.9219 35.4666 64.5444 10.0603 19.8642 1.1525 359.0204 0.2869 1.4422 27.2821</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="45">8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a43" order="S"/>
                  <bond atomRefs2="a6 a45" order="S"/>
                  <bond atomRefs2="a6 a44" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">268.18609999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H24N4O2/c1-5-19(6-2)9-13(20)17-14-10(3)7-12(8-11(14)4)15(21)18-16/h7-8,17-18H,5-6,9,16H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,19,20,8,9,14,15,7,11,12,16,13,10,21,6,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)/CRV:7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1,21.1/rA:45O1O1NNNNCCCC3C3C3C3C3C3C3CCCCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s3;s3;s4;s10;s10;s1s4s7;s11;s12;s14s15;s8;s9;s11;s12;s2s5s16;s7;s7;s8;s8;s9;s9;s4;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
