<?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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000278440</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.84426"
                        y3="1.53131"
                        z3="0.65601"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.86885"
                        y3="-0.34755"
                        z3="0.25819"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.06764"
                        y3="-0.42981"
                        z3="-0.42541"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-4.18036"
                        y3="0.53703"
                        z3="-0.92696"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.52511"
                        y3="-0.21305"
                        z3="0.12073"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.36459"
                        y3="-0.96204"
                        z3="0.81797"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.22135"
                        y3="1.29735"
                        z3="0.0439"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.83172"
                        y3="-0.4798"
                        z3="0.87812"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.15249"
                        y3="-1.08616"
                        z3="-0.07372"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.1204"
                        y3="2.02428"
                        z3="-0.9523"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.23839"
                        y3="-2.04162"
                        z3="-1.22707"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.99549"
                        y3="0.63223"
                        z3="-0.13884"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.63397"
                        y3="-0.60834"
                        z3="-0.91891"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.6886"
                        y3="-1.97586"
                        z3="1.12688"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.10064"
                        y3="-0.43865"
                        z3="1.76467"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.15841"
                        y3="1.45141"
                        z3="-0.23558"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.32178"
                        y3="1.75458"
                        z3="1.04742"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.66768"
                        y3="0.06141"
                        z3="0.41955"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.09072"
                        y3="-1.5430"
                        z3="0.87981"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.77031"
                        y3="-0.15101"
                        z3="1.92167"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.00543"
                        y3="1.62813"
                        z3="-1.96697"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.87836"
                        y3="3.0931"
                        z3="-0.98892"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.17872"
                        y3="1.93814"
                        z3="-0.68151"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.07866"
                        y3="-1.53616"
                        z3="-2.18912"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.22344"
                        y3="-2.52571"
                        z3="-1.29084"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.50156"
                        y3="-2.84921"
                        z3="-1.13562"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.08827"
                        y3="-0.8407"
                        z3="-1.36839"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.93491"
                        y3="1.14929"
                        z3="-0.63021"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.51074"
                        y3="-0.36391"
                        z3="-1.23785"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
               </bondArray>
               <formula concise="C8H17N3O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">154.1051</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/C8H17N3O/c1-4-6(2)5-7(3)10-11-8(9)12/h6,11H,4-5,9H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,11,7,6,5,9,12,4,2,3,1/CRV:7.3,8.3,10.2,12.1/rA:29O1N2NNCCCCC3CCC3HHHHHHHHHHHHHHHHH/rB:;s2;;;s5;s5;s5;s2s6;s7;s9;s1s3s4;s5;s6;s6;s7;s7;s8;s8;s8;s10;s10;s10;s11;s11;s11;s3;s4;s4;/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-7237.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=000278440.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">000278440</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">0 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">12 3 9 12 27 12 28 29 6 7 8 13 9 14 15 10 16 17 18 19 20 11 21 22 23 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.2095 1.3824 1.3034 1.4391 1.0288 1.4262 1.016 1.0087 1.5472 1.5426 1.5336 1.1176 1.5099 1.1083 1.1135 1.5261 1.1098 1.1073 1.0964 1.0943 1.0959 1.5002 1.0953 1.0965 1.0958 1.0984 1.0994 1.0991</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="49">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">3 2 2 12 12 12 28 6 6 6 7 7 8 5 5 5 9 9 14 5 5 5 10 10 16 5 5 5 18 18 19 2 2 6 7 7 7 21 21 22 9 9 9 24 24 25 1 1 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">9 12 27 27 28 29 29 7 8 13 8 13 13 9 14 15 14 15 15 10 16 17 16 17 17 18 19 20 19 20 20 6 11 11 21 22 23 22 23 23 24 25 26 25 26 26 3 4 4</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">121.3224 114.6274 119.6291 117.6669 114.542 120.1351 112.6442 110.4101 109.4073 108.7265 111.2647 108.6134 108.355 112.074 110.4353 109.475 108.9119 110.5154 105.2071 112.5132 109.6983 109.9566 109.4948 109.9652 104.9367 110.9282 111.8026 111.7376 107.4447 107.0325 107.656 115.5998 126.9826 117.4149 111.752 110.8586 111.728 107.364 107.5694 107.341 111.8359 112.107 111.4356 106.3856 108.2452 106.5278 126.7851 121.1061 112.1072</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="60">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">9 9 3 3 2 2 27 27 28 28 29 29 7 7 7 8 8 8 13 13 13 6 6 6 8 8 8 13 13 13 6 6 6 7 7 7 13 13 13 5 5 14 14 15 15 5 5 5 16 16 16 17 17 17 2 2 2 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">3 3 9 9 12 12 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="60">12 27 6 11 1 4 1 4 1 3 1 3 9 14 15 9 14 15 9 14 15 10 16 17 10 16 17 10 16 17 18 19 20 18 19 20 18 19 20 2 11 2 11 2 11 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="60">-167.2879 -19.2548 -175.9105 3.4773 -2.8548 176.6856 -151.5483 27.9921 -12.0835 168.3464 -151.0609 29.369 74.0919 -164.2844 -48.901 -163.1309 -41.5072 73.8761 -44.9689 76.6548 -167.9619 -164.1938 -42.0464 72.868 74.121 -163.7316 -48.8173 -45.0642 77.0832 -168.0025 -178.5176 61.5705 -59.1713 -56.2506 -176.1625 63.0957 63.0887 -56.8231 -177.5649 -108.5448 72.0062 128.9618 -50.4872 13.8584 -165.5907 59.983 179.7113 -60.6054 -62.2794 57.4489 177.1322 -177.0836 -57.3553 62.328 59.5812 178.9733 -61.7287 -121.0408 -1.6487 117.6493</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </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">147</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">174</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">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 5671 NPrTT= 28269 LenC2= 5257 LenP2D= 17574.</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= 154 RedAO= T EigKep= 2.77D-03 NBF= 154</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154</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 13 out of a maximum of 147</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="81">0.00055 0.00169 0.00273 0.00305 0.00373 0.00652 0.00781 0.00864 0.01127 0.01279 0.01350 0.01557 0.03406 0.03556 0.03994 0.04678 0.04780 0.04867 0.05050 0.05409 0.05447 0.05462 0.05529 0.05562 0.05901 0.07097 0.07239 0.08611 0.09584 0.12388 0.12940 0.15010 0.15760 0.15997 0.16000 0.16001 0.16003 0.16007 0.16010 0.16020 0.16095 0.16190 0.16783 0.17209 0.18117 0.21934 0.22415 0.22944 0.24401 0.24952 0.25067 0.25893 0.28237 0.28548 0.29391 0.30064 0.31692 0.31970 0.32236 0.32488 0.32635 0.32805 0.32920 0.33556 0.33766 0.33901 0.33978 0.34103 0.34150 0.34176 0.34235 0.34289 0.35167 0.39234 0.42210 0.43306 0.45254 0.47391 0.51257 0.69814 0.90578</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.31717212D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00215259 0.00000323 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000935 0.00000891 0.00000891</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="137">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="137">2.37381 2.62808 2.49229 2.67566 1.94302 2.64611 1.92102 1.92352 2.95367 2.93325 2.92357 2.10270 2.86278 2.09835 2.08911 2.91862 2.09248 2.09663 2.08742 2.09098 2.09217 2.87967 2.09243 2.08905 2.08881 2.09717 2.08113 2.09716 2.05865 2.08332 2.11544 2.08424 2.03014 2.17495 2.07702 1.93258 1.91417 1.89132 1.95664 1.88273 1.88439 1.99171 1.89256 1.90549 1.90166 1.89038 1.87898 1.99199 1.90231 1.89465 1.90716 1.91537 1.84672 1.94900 1.94187 1.92888 1.87958 1.88113 1.88064 2.03555 2.17298 2.07466 1.93719 1.93590 1.95365 1.87914 1.87945 1.87536 1.95528 1.93222 1.94749 1.87318 1.87739 1.87449 2.18089 2.14069 1.96159 -3.13840 -0.01766 3.13608 -0.00541 0.03227 -3.11435 -3.08885 0.04772 0.00660 -3.13011 -3.08469 0.06180 1.19111 -2.96925 -0.92669 -2.92370 -0.80088 1.24168 -0.87054 1.25228 -2.98834 -2.95135 -0.81403 1.18963 1.18793 -2.95794 -0.95428 -0.88447 1.25285 -3.02668 3.11786 1.01711 -1.07147 -1.01103 -3.11179 1.08283 1.06038 -1.04037 -3.12894 -1.95507 1.18642 2.21032 -0.93137 0.17107 -2.97062 1.00454 3.09279 -1.09597 -1.13012 0.95812 3.05254 3.13542 -1.05952 1.03490 1.09708 -3.09587 -1.00913 -2.04441 0.04584 2.13257</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="137">-0.00010 -0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00003 0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="137">-0.00017 0.00009 -0.00005 0.00009 0.00000 0.00017 0.00002 0.00001 0.00001 -0.00004 0.00002 -0.00001 0.00005 0.00002 0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00009 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00001 0.00002 -0.00002 0.00006 -0.00006 0.00012 -0.00027 -0.00005 0.00001 -0.00005 0.00003 0.00001 0.00001 0.00000 0.00000 0.00008 -0.00006 0.00005 0.00006 -0.00015 -0.00002 0.00006 0.00004 -0.00001 0.00002 -0.00010 0.00006 0.00002 0.00001 -0.00004 -0.00006 0.00000 0.00002 0.00001 -0.00003 -0.00001 0.00004 0.00002 -0.00003 0.00000 -0.00003 -0.00010 0.00006 0.00018 0.00005 0.00000 -0.00020 0.00006 0.00016 -0.00022 0.00092 0.00097 0.00011 0.00025 0.00157 0.00134 0.00152 0.00129 0.00041 0.00063 0.00082 0.00104 0.00060 0.00072 0.00056 0.00058 0.00070 0.00054 0.00056 0.00068 0.00052 0.00073 0.00075 0.00069 0.00079 0.00081 0.00074 0.00077 0.00079 0.00073 0.00067 0.00066 0.00064 0.00064 0.00064 0.00061 0.00066 0.00066 0.00063 0.00043 0.00030 0.00029 0.00016 0.00040 0.00027 0.00094 0.00092 0.00093 0.00088 0.00086 0.00087 0.00100 0.00098 0.00099 -0.00038 -0.00034 -0.00044 -0.00024 -0.00020 -0.00030</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="137">0.00000 -0.00004 0.00003 -0.00001 0.00001 -0.00011 -0.00001 0.00001 0.00005 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 0.00002 0.00004 -0.00006 0.00000 0.00007 -0.00006 0.00006 0.00003 -0.00001 0.00006 0.00000 -0.00004 -0.00001 -0.00001 -0.00009 0.00005 -0.00001 -0.00001 0.00002 0.00005 -0.00002 0.00005 -0.00004 0.00002 -0.00003 0.00002 -0.00001 0.00001 -0.00005 0.00003 0.00001 0.00001 0.00002 0.00000 -0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00003 -0.00001 0.00005 0.00005 -0.00003 -0.00002 -0.00002 0.00004 -0.00002 -0.00028 0.00031 -0.00015 -0.00010 0.00012 0.00025 -0.00046 -0.00033 0.00046 0.00033 -0.00016 -0.00029 0.00053 0.00049 0.00058 0.00052 0.00048 0.00057 0.00055 0.00051 0.00060 0.00085 0.00089 0.00092 0.00080 0.00085 0.00087 0.00084 0.00089 0.00092 0.00086 0.00082 0.00083 0.00086 0.00083 0.00083 0.00082 0.00078 0.00079 0.00042 0.00037 0.00043 0.00038 0.00036 0.00031 0.00123 0.00122 0.00126 0.00117 0.00115 0.00119 0.00115 0.00114 0.00117 -0.00054 -0.00050 -0.00051 -0.00048 -0.00044 -0.00045</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="137">-0.00016 0.00005 -0.00002 0.00008 0.00000 0.00006 0.00000 0.00002 0.00007 -0.00003 0.00001 -0.00002 0.00004 0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 0.00001 0.00000 -0.00007 -0.00001 0.00001 0.00003 -0.00001 0.00002 0.00003 0.00005 -0.00008 0.00007 0.00002 0.00012 -0.00015 0.00004 0.00000 0.00001 0.00003 -0.00003 0.00000 -0.00001 -0.00009 0.00013 -0.00007 0.00003 0.00008 -0.00009 -0.00003 0.00011 0.00000 0.00001 -0.00001 -0.00008 0.00004 0.00003 -0.00004 -0.00001 -0.00005 0.00002 0.00005 0.00001 -0.00006 -0.00003 0.00005 0.00002 -0.00003 -0.00001 0.00000 -0.00013 0.00005 0.00023 0.00010 -0.00003 -0.00023 0.00004 0.00019 -0.00024 0.00064 0.00128 -0.00004 0.00015 0.00169 0.00159 0.00106 0.00096 0.00086 0.00096 0.00066 0.00076 0.00113 0.00121 0.00114 0.00110 0.00118 0.00111 0.00112 0.00120 0.00112 0.00158 0.00165 0.00161 0.00159 0.00166 0.00162 0.00161 0.00168 0.00164 0.00152 0.00148 0.00146 0.00151 0.00146 0.00145 0.00148 0.00144 0.00142 0.00085 0.00067 0.00071 0.00053 0.00076 0.00058 0.00217 0.00214 0.00218 0.00204 0.00202 0.00206 0.00214 0.00212 0.00216 -0.00091 -0.00084 -0.00095 -0.00072 -0.00065 -0.00075</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="137">2.37365 2.62813 2.49227 2.67574 1.94302 2.64617 1.92102 1.92354 2.95373 2.93322 2.92358 2.10268 2.86282 2.09836 2.08912 2.91862 2.09249 2.09664 2.08745 2.09099 2.09217 2.87960 2.09242 2.08907 2.08884 2.09715 2.08114 2.09719 2.05870 2.08324 2.11551 2.08426 2.03026 2.17480 2.07706 1.93258 1.91418 1.89135 1.95661 1.88273 1.88439 1.99162 1.89269 1.90543 1.90170 1.89046 1.87889 1.99195 1.90242 1.89465 1.90717 1.91536 1.84664 1.94904 1.94191 1.92885 1.87957 1.88108 1.88066 2.03560 2.17299 2.07460 1.93716 1.93594 1.95367 1.87911 1.87944 1.87536 1.95516 1.93227 1.94772 1.87328 1.87736 1.87426 2.18093 2.14088 1.96136 -3.13776 -0.01638 3.13604 -0.00525 0.03396 -3.11276 -3.08779 0.04868 0.00746 -3.12915 -3.08402 0.06256 1.19224 -2.96804 -0.92556 -2.92260 -0.79970 1.24279 -0.86943 1.25348 -2.98722 -2.94977 -0.81238 1.19124 1.18951 -2.95629 -0.95267 -0.88286 1.25453 -3.02504 3.11938 1.01858 -1.07000 -1.00953 -3.11032 1.08428 1.06186 -1.03893 -3.12752 -1.95422 1.18709 2.21104 -0.93084 0.17184 -2.97004 1.00671 3.09492 -1.09379 -1.12808 0.96013 3.05460 3.13756 -1.05741 1.03706 1.09616 -3.09671 -1.01008 -2.04512 0.04519 2.13182</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">0.000101 0.000012 0.009827 0.002153</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.013127e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">12 3 9 12 27 12 28 29 6 7 8 13 9 14 15 10 16 17 18 19 20 11 21 22 23 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.2562 1.3907 1.3189 1.4159 1.0282 1.4003 1.0166 1.0179 1.563 1.5522 1.5471 1.1127 1.5149 1.1104 1.1055 1.5445 1.1073 1.1095 1.1046 1.1065 1.1071 1.5239 1.1073 1.1055 1.1054 1.1098 1.1013 1.1098</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">3 2 2 12 12 12 28 6 6 6 7 7 8 5 5 5 9 9 14 5 5 5 10 10 16 5 5 5 18 18 19 2 2 6 7 7 7 21 21 22 9 9 9 24 24 25 1 1 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">9 12 27 27 28 29 29 7 8 13 8 13 13 9 14 15 14 15 15 10 16 17 16 17 17 18 19 20 19 20 20 6 11 11 21 22 23 22 23 23 24 25 26 25 26 26 3 4 4</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">117.9518 119.3653 121.2057 119.4184 116.3184 124.6157 119.0047 110.7288 109.6737 108.3644 112.1071 107.8725 107.9679 114.1165 108.4358 109.1766 108.9572 108.311 107.6578 114.1324 108.9945 108.5553 109.2721 109.7426 105.8094 111.6694 111.2612 110.5169 107.692 107.7806 107.7527 116.6284 124.5023 118.8693 110.9925 110.9187 111.9359 107.6667 107.6843 107.45 112.0295 110.7083 111.5831 107.3252 107.5665 107.4002 124.9559 122.6525 112.391</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="59">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">9 9 3 3 2 2 27 27 28 28 29 29 7 7 7 8 8 8 13 13 13 6 6 6 8 8 8 13 13 13 6 6 6 7 7 7 13 13 13 5 5 14 14 15 15 5 5 5 16 16 16 17 17 17 2 2 2 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">3 3 9 9 12 12 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="59">12 27 6 11 1 4 1 4 1 3 1 3 9 14 15 9 14 15 9 14 15 10 16 17 10 16 17 10 16 17 18 19 20 18 19 20 18 19 20 2 11 2 11 2 11 21 22 23 21 22 23 21 22 23 24 25 26 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="59">-179.8172 -1.012 179.6841 -0.3097 1.8487 -178.4392 -176.9781 2.734 0.3779 -179.3418 -176.7394 3.5408 68.2455 -170.1257 -53.0956 -167.5159 -45.8872 71.1429 -49.8784 71.7504 -171.2195 -169.0996 -46.6403 68.1608 68.0632 -169.4775 -54.6764 -50.6764 71.7829 -173.416 178.6401 58.2759 -61.3904 -57.928 -178.2922 62.0415 60.7553 -59.6089 -179.2752 -112.0172 67.977 126.6422 -53.3636 9.8018 -170.204 57.5561 177.2035 -62.7947 -64.7513 54.8961 174.8978 179.6464 -60.7062 59.2955 62.8578 -177.38 -57.8191 -117.1359 2.6262</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-2.844256"
                                 y3="1.531313"
                                 z3="0.656007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.868851"
                                 y3="-0.347551"
                                 z3="0.258193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.067635"
                                 y3="-0.429806"
                                 z3="-0.425407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-4.180358"
                                 y3="0.537027"
                                 z3="-0.926956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.525108"
                                 y3="-0.213045"
                                 z3="0.120726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.364586"
                                 y3="-0.962037"
                                 z3="0.817965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.221353"
                                 y3="1.29735"
                                 z3="0.043896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.831715"
                                 y3="-0.479801"
                                 z3="0.878115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.152485"
                                 y3="-1.086164"
                                 z3="-0.07372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.120399"
                                 y3="2.024278"
                                 z3="-0.952298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.238387"
                                 y3="-2.041623"
                                 z3="-1.227067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.995488"
                                 y3="0.632232"
                                 z3="-0.138836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.63397"
                                 y3="-0.608335"
                                 z3="-0.918909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.688601"
                                 y3="-1.975856"
                                 z3="1.126875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.100639"
                                 y3="-0.438649"
                                 z3="1.764668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.15841"
                                 y3="1.451412"
                                 z3="-0.235575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.321781"
                                 y3="1.754584"
                                 z3="1.047417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.667684"
                                 y3="0.061409"
                                 z3="0.419554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.090721"
                                 y3="-1.542997"
                                 z3="0.879807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.770305"
                                 y3="-0.151006"
                                 z3="1.921674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.005435"
                                 y3="1.628125"
                                 z3="-1.966974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.878364"
                                 y3="3.093096"
                                 z3="-0.988921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.178717"
                                 y3="1.938144"
                                 z3="-0.681509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.078658"
                                 y3="-1.536159"
                                 z3="-2.189117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.223443"
                                 y3="-2.525715"
                                 z3="-1.290842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.501557"
                                 y3="-2.849212"
                                 z3="-1.135623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.088269"
                                 y3="-0.840696"
                                 z3="-1.368386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.934906"
                                 y3="1.149291"
                                 z3="-0.630208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.510743"
                                 y3="-0.363911"
                                 z3="-1.237851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                        </bondArray>
                        <formula concise="C8H17N3O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">154.1051</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H17N3O/c1-4-6(2)5-7(3)10-11-8(9)12/h6,11H,4-5,9H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,11,7,6,5,9,12,4,2,3,1/CRV:7.3,8.3,10.2,12.1/rA:29O1N2NNCCCCC3CCC3HHHHHHHHHHHHHHHHH/rB:;s2;;;s5;s5;s5;s2s6;s7;s9;s1s3s4;s5;s6;s6;s7;s7;s8;s8;s8;s10;s10;s10;s11;s11;s11;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5105253 0.4016455 0.3578213</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
                            size="154">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
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                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.9855 8.5600 1.3322</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.1533 -5.6455 -4.5078 5.9855 8.5600 1.3322</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-149.3426 -17.7141 26.0995 -6.5771 -15.8395 -15.4177 -11.0428 -9.1992 2.7387 0.3223</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2594.7545 -758.6284 -361.6104 14.9625 -0.5094 28.0906 -3.6735 -103.1480 9.8090 -661.3582 -606.1248 -195.6633 13.1522 -16.5394 26.5542</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"
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                                 z3="0.998127">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.906884"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 z3="-0.390406">
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                              </property>
                           </atom>
                           <atom elementType="N"
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                                 z3="-0.843241">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 x3="1.3687"
                                 y3="-0.920373"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.307189"
                                 y3="1.289319"
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                           <atom elementType="C"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                           </atom>
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                                 y3="-1.95152"
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                           </atom>
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                                 y3="1.422534"
                                 z3="-0.486614">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H"
                                 id="a21"
                                 x3="3.357478"
                                 y3="1.526902"
                                 z3="-1.99214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.053668"
                                 y3="3.063612"
                                 z3="-1.13348">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.348042"
                                 y3="1.97345"
                                 z3="-0.574114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.029078"
                                 y3="-1.29662"
                                 z3="-2.194071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.063032"
                                 y3="-2.423718"
                                 z3="-1.351877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.700819"
                                 y3="-2.636261"
                                 z3="-1.213906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.128282"
                                 y3="-0.857771"
                                 z3="-1.245988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.115296"
                                 y3="0.855891"
                                 z3="-0.619145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.313841"
                                 y3="-0.33427"
                                 z3="-1.626185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                        </bondArray>
                        <formula concise="C8H17N3O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">154.1051</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H17N3O/c1-4-6(2)5-7(3)10-11-8(9)12/h6,11H,4-5,9H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,11,7,6,5,9,12,4,2,3,1/CRV:7.3,8.3,10.2,12.1/rA:29O1N2NNCCCCC3CCC3HHHHHHHHHHHHHHHHH/rB:;s2;;;s5;s5;s5;s2s6;s7;s9;s1s3s4;s5;s6;s6;s7;s7;s8;s8;s8;s10;s10;s10;s11;s11;s11;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 2.823724 0.000000 2.370826 1.390721 0.000000 2.331686 3.634014 2.340078 0.000000 6.038778 3.495625 4.677363 6.951802 0.000000 5.071340 2.413579 3.700190 6.021410 1.563012 0.000000 5.618352 3.593514 4.663848 6.706878 1.552208 2.563160 0.000000 7.291634 4.816678 6.089289 8.384602 1.547088 2.542571 2.571054 0.000000 4.138888 1.318861 2.322273 4.660587 2.583206 1.514918 3.161004 3.908030 0.000000 6.869731 4.986036 5.892197 7.795070 2.599042 3.957352 1.544468 3.190893 4.491570 0.000000 5.094148 2.517607 2.834044 4.929349 3.276624 2.616540 4.034495 4.570133 1.523856 5.047115 0.000000 1.256168 2.422827 1.415899 1.400262 5.808611 4.835050 5.549838 7.182307 3.614213 6.756824 4.249387 0.000000 6.504724 3.851541 4.819021 7.062652 1.112699 2.185633 2.169693 2.166484 2.749369 2.755489 2.884902 6.072757 0.000000 5.839625 3.171061 4.356192 6.661867 2.184883 1.110401 3.507075 2.650433 2.149631 4.770933 2.833804 5.542237 2.580149 0.000000 4.695364 2.464114 3.852228 6.043742 2.190970 1.105512 2.739648 2.866533 2.137632 4.244738 3.520252 4.733385 3.093290 1.788816 0.000000 4.737508 2.892718 3.770624 5.692126 2.180431 2.685482 1.107293 3.510822 2.719957 2.177242 3.590531 4.595073 2.570095 3.749903 2.877759 0.000000 5.528920 3.832592 5.005607 6.967832 2.176320 2.853678 1.109490 2.757729 3.646170 2.184954 4.786616 5.703737 3.080385 3.784721 2.585769 1.768181 0.000000 8.084363 5.666184 6.879999 9.136449 2.208099 3.520936 2.828659 1.104613 4.760347 2.870584 5.282707 7.967341 2.528686 3.693078 3.869500 3.872530 3.087351 0.000000 7.806867 5.188965 6.429828 8.766102 2.204387 2.785085 3.536878 1.106500 4.133828 4.173051 4.585515 7.608724 2.516073 2.429933 3.254459 4.358980 3.789143 1.785328 0.000000 7.178294 4.952509 6.307592 8.545514 2.195416 2.799627 2.844614 1.107130 4.267422 3.619747 5.205704 7.254411 3.095355 2.959295 2.680886 3.788741 2.576799 1.786846 1.788052 0.000000 7.219141 5.191069 5.943161 7.821685 2.852825 4.227480 2.199253 3.585281 4.550397 1.107265 4.763234 6.918156 2.553780 4.953500 4.756494 2.561221 3.111548 3.213178 4.387868 4.268618 0.000000 6.856372 5.381710 6.168452 7.840719 3.552367 4.747692 2.196971 4.186865 5.126095 1.105480 5.754933 6.843937 3.769619 5.663515 4.885971 2.495761 2.540856 3.867928 5.215496 4.448041 1.786358 0.000000 7.750725 5.785628 6.807699 8.793883 2.906610 4.382203 2.209680 2.922312 5.194891 1.105352 5.768909 7.698910 3.136925 5.039468 4.615501 3.110377 2.547037 2.285104 3.901589 3.288180 1.786455 1.782343 0.000000 5.178689 2.905225 2.903244 4.746317 3.647296 3.346699 4.078922 5.062396 2.195989 4.855121 1.109773 4.239910 3.094386 3.767767 4.217073 3.470469 4.956068 5.608950 5.223180 5.763771 4.413821 5.444244 5.698843 0.000000 6.108618 3.399529 3.909956 6.029273 3.048406 2.661813 4.118998 4.104187 2.172977 4.982764 1.101286 5.325143 2.440141 2.573950 3.721827 3.948796 4.932988 4.753018 3.930629 4.886188 4.613222 5.841328 5.543582 1.781108 0.000000 5.132360 2.868675 2.837930 4.657148 4.283204 3.373090 5.075079 5.488360 2.190406 6.145348 1.109767 4.172972 3.942592 3.385858 4.156142 4.578050 5.746150 6.269734 5.378908 6.061718 5.865778 6.825773 6.866569 1.790697 1.781960 0.000000 3.267530 2.114959 1.028204 2.487092 4.942318 4.063879 5.065143 6.392987 2.557688 6.162735 2.460478 2.119465 4.852506 4.598573 4.455043 4.177089 5.587244 7.135948 6.641149 6.766971 6.028016 6.499423 7.100001 2.344805 3.556387 2.280725 0.000000 2.532964 4.463867 3.262414 1.016561 7.805581 6.875916 7.455047 9.217824 5.577692 8.526018 5.932704 2.063088 7.977317 7.542573 6.792827 6.429779 7.625927 9.966512 9.641757 9.307531 8.609488 8.477650 9.529205 5.743110 7.033098 5.660077 3.500260 0.000000 3.262682 3.950432 2.562416 1.017885 7.111779 6.215721 6.991541 8.576611 4.754829 8.013226 4.700176 2.148527 7.068921 6.773223 6.407587 5.980523 7.392116 9.307120 8.880719 8.855811 7.902342 8.128255 9.025555 4.428070 5.775101 4.303842 2.279313 1.752981 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5852106 0.3700288 0.3437971</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= 151 151 151 151 151 MxSgAt= 29 MxSgA2= 29.</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 5671 NPrTT= 28269 LenC2= 5232 LenP2D= 17469.</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= 154 RedAO= T EigKep= 2.61D-03 NBF= 154</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154</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= 150 151 151 151 151 MxSgAt= 29 MxSgA2= 29.</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">-553.405355140052</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-553.339481824729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.065873315322</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-553.656646572722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.317164747992</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-553.650224143663</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.006422429059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-553.735052127666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.084827984003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-553.779792855251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.044740727585</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-553.780039346389</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000246491138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-553.780599330551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000559984162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-553.780609060245</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009729694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-553.780714158651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000105098407</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-553.780713945513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000213138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-553.780714330662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000385149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-553.780714366127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000035465</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-553.780714375739</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009611</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-553.780714376161</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000422</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-553.780714376232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-553.780714376249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</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">-553.780714376</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.514712146064e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.725696470727e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.030135483549e+02</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=73181544.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       91604 IEndB=       91604 NGot=   939524096 MDV=   868204413</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   868204413 LenY=   868180256</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=  11935 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">-1.86019786e-01 -1.52216697e+00 -1.35477759e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="29">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="29">8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014933439 0.044293605 0.043196889</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003067687 0.002833453 0.014373301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002850597 0.012959894 -0.007981277</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006842051 -0.003802863 0.006946649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000925660 -0.002446802 0.002732360</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002029873 -0.000109090 0.007727043</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007955198 0.000232082 -0.001929651</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004919682 0.001688733 -0.003603031</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007260467 -0.000891615 0.010210378</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001507656 0.005943699 0.000080445</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000007494 -0.006137739 -0.006142848</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022957099 -0.043483624 -0.045482286</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000170750 0.001877830 0.002953418</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002130547 -0.002066350 -0.002650919</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001270172 0.000271262 -0.006458008</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001386425 -0.001112813 -0.000195694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001256249 -0.001465877 0.001767540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005337417 0.002232897 -0.002120057</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001437852 -0.007757169 -0.000177603</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002619895 0.002194444 0.006493992</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001320933 -0.003437999 -0.006481659</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000750142 0.006098554 -0.000576856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006418788 -0.000068031 0.001245068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002786276 0.002191289 -0.006789264</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002072526 0.000881495 0.001922705</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005585576 -0.003689309 -0.000722696</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004536379 -0.002697647 -0.001863208</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000865799 0.008158759 0.000749157</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000613513 -0.012691067 -0.007223889</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.045482286</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010914729</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">-553.791347209794</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-553.791388645928</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041436135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-553.791388650003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-553.791388726341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000076338</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-553.791388794363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000068022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-553.791388795113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000749</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-553.791388795129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-553.791388795166</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">-553.791388795172</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</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">-553.791388795</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">5.510446779330e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.710059371478e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.954337741155e+02</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=73181544.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       91604 IEndB=       91604 NGot=   939524096 MDV=   868204413</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   868204413 LenY=   868180256</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=  11935 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="154">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="154">O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="154">-18.721072 -14.051337 -14.027965 -14.017611 -10.024905 -9.940628 -9.912091 -9.900986 -9.893289 -9.881007 -9.879294 -9.876430 -0.960666 -0.909871 -0.829672 -0.771007 -0.725545 -0.675762 -0.653587 -0.623553 -0.570028 -0.552362 -0.537850 -0.507557 -0.492199 -0.460860 -0.438235 -0.408766 -0.401877 -0.394221 -0.380647 -0.376673 -0.371961 -0.352851 -0.343668 -0.330773 -0.324570 -0.315173 -0.308290 -0.302162 -0.278237 -0.272722 -0.269112 -0.222589 -0.221336 -0.203387 -0.195267 -0.038004 0.024103 0.025183 0.067916 0.089633 0.094061 0.097419 0.104919 0.113870 0.120161 0.130495 0.136025 0.140649 0.144565 0.149075 0.158523 0.164672 0.177761 0.181624 0.184784 0.188033 0.196772 0.206196 0.214768 0.226658 0.228987 0.239679 0.256152 0.262378 0.272096 0.286603 0.291554 0.299493 0.306341 0.319936 0.324478 0.331114 0.344072 0.358976 0.369920 0.375240 0.393984 0.410181 0.426008 0.438909 0.453828 0.458163 0.465718 0.476142 0.477014 0.487429 0.500055 0.523480 0.528469 0.536106 0.555902 0.587350 0.612648 0.619239 0.651163 0.664045 0.717818 0.783362 0.795267 0.804588 0.843747 0.857181 0.877394 0.889877 0.911781 0.928798 0.938040 0.973442 0.991840 1.026629 1.045696 1.056045 1.066217 1.071030 1.079537 1.102924 1.123476 1.136569 1.146569 1.156486 1.182312 1.224651 1.257032 1.307823 1.325403 1.352288 1.386464 1.441874 1.495195 1.660376 22.354357 22.443643 22.543252 22.606203 22.617939 22.667617 22.679143 22.682694 31.431733 31.446237 31.533033 41.551157</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="154">29.117842 22.045991 22.046629 22.046744 15.961358 15.956207 15.955798 15.959866 15.956282 15.958331 15.956963 15.957662 2.242972 2.279953 2.108378 1.857039 1.445963 1.525398 1.369156 1.426404 1.608179 1.572066 1.549070 1.482302 1.271859 1.446241 1.434601 1.031428 1.097080 1.056018 1.266810 1.064594 1.040488 1.063033 2.430964 1.060387 1.116728 1.249084 1.520550 1.186829 1.333923 1.144503 1.229086 1.961719 1.954075 2.397080 1.778705 1.880749 2.201333 1.524879 1.256284 1.129170 1.106750 1.380686 1.207677 1.127890 1.071064 1.131774 1.121163 1.340319 0.932127 1.223176 1.615972 2.032630 1.262902 1.286162 1.327371 1.375682 1.166111 1.064818 1.225453 1.205623 1.255468 1.374492 1.271329 1.219095 1.578171 1.414979 1.221141 1.259509 1.886173 1.716715 1.396591 1.607912 1.845439 1.941129 1.622655 1.823897 2.195406 2.057258 1.866506 1.963610 2.363945 2.187368 2.366162 2.300149 2.072421 2.198345 2.650404 2.830813 2.856103 2.695452 2.015223 1.791418 2.082639 1.848675 2.012880 1.919875 2.384931 2.675510 2.639241 2.850605 2.902317 2.890074 2.876658 3.032289 3.064350 2.813280 3.070511 2.990327 2.960410 2.776060 2.750797 2.679211 2.703133 2.629051 2.556673 2.585976 2.739048 2.620639 2.656324 2.728652 2.714687 2.659576 2.947893 2.779982 2.885779 3.506976 2.751715 3.233618 3.910845 5.074335 57.397404 57.420038 57.416194 57.398421 57.389629 57.394083 57.372790 57.387287 80.080455 80.080887 80.053623 105.847600</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.510446779330D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1710.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-25T12:18:01.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">O N N N C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.202051 0.050644 -0.406650 -0.630970 0.013866 -0.526166 -0.380766 -0.744642 0.117562 -0.718426 -0.819988 0.249855 0.187327 0.201901 0.240173 0.241081 0.197449 0.218989 0.213091 0.218694 0.206988 0.223610 0.212771 0.233933 0.256993 0.243248 0.285300 0.325339 0.290847</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="42">-9.94063 -9.91209 -9.90099 -9.89329 -9.88101 -9.87929 -9.87643 -0.96067 -0.90987 -0.82967 -0.77101 -0.72554 -0.67576 -0.65359 -0.62355 -0.57003 -0.55236 -0.53785 -0.50756 -0.49220 -0.46086 -0.43824 -0.40877 -0.40188 -0.39422 -0.38065 -0.37667 -0.37196 -0.35285 -0.34367 -0.33077 -0.32457 -0.31517 -0.30829 -0.30216 -0.27824 -0.27272 -0.26911 -0.22259 -0.22134 -0.20339 -0.19527</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="107">-0.03800 0.02410 0.02518 0.06792 0.08963 0.09406 0.09742 0.10492 0.11387 0.12016 0.13050 0.13603 0.14065 0.14456 0.14908 0.15852 0.16467 0.17776 0.18162 0.18478 0.18803 0.19677 0.20620 0.21477 0.22666 0.22899 0.23968 0.25615 0.26238 0.27210 0.28660 0.29155 0.29949 0.30634 0.31994 0.32448 0.33111 0.34407 0.35898 0.36992 0.37524 0.39398 0.41018 0.42601 0.43891 0.45383 0.45816 0.46572 0.47614 0.47701 0.48743 0.50005 0.52348 0.52847 0.53611 0.55590 0.58735 0.61265 0.61924 0.65116 0.66405 0.71782 0.78336 0.79527 0.80459 0.84375 0.85718 0.87739 0.88988 0.91178 0.92880 0.93804 0.97344 0.99184 1.02663 1.04570 1.05604 1.06622 1.07103 1.07954 1.10292 1.12348 1.13657 1.14657 1.15649 1.18231 1.22465 1.25703 1.30782 1.32540 1.35229 1.38646 1.44187 1.49519 1.66038 22.35436 22.44364 22.54325 22.60620 22.61794 22.66762 22.67914 22.68269 31.43173 31.44624 31.53303 41.55116</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="154">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="154">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="154">-18.72107 -14.05134 -14.02797 -14.01761 -10.02491 -9.94063 -9.91209 -9.90099 -9.89329 -9.88101 -9.87929 -9.87643 -0.96067 -0.90987 -0.82967 -0.77101 -0.72554 -0.67576 -0.65359 -0.62355 -0.57003 -0.55236 -0.53785 -0.50756 -0.49220 -0.46086 -0.43824 -0.40877 -0.40188 -0.39422 -0.38065 -0.37667 -0.37196 -0.35285 -0.34367 -0.33077 -0.32457 -0.31517 -0.30829 -0.30216 -0.27824 -0.27272 -0.26911 -0.22259 -0.22134 -0.20339 -0.19527 -0.03800 0.02410 0.02518 0.06792 0.08963 0.09406 0.09742 0.10492 0.11387 0.12016 0.13050 0.13603 0.14065 0.14456 0.14908 0.15852 0.16467 0.17776 0.18162 0.18478 0.18803 0.19677 0.20620 0.21477 0.22666 0.22899 0.23968 0.25615 0.26238 0.27210 0.28660 0.29155 0.29949 0.30634 0.31994 0.32448 0.33111 0.34407 0.35898 0.36992 0.37524 0.39398 0.41018 0.42601 0.43891 0.45383 0.45816 0.46572 0.47614 0.47701 0.48743 0.50005 0.52348 0.52847 0.53611 0.55590 0.58735 0.61265 0.61924 0.65116 0.66405 0.71782 0.78336 0.79527 0.80459 0.84375 0.85718 0.87739 0.88988 0.91178 0.92880 0.93804 0.97344 0.99184 1.02663 1.04570 1.05604 1.06622 1.07103 1.07954 1.10292 1.12348 1.13657 1.14657 1.15649 1.18231 1.22465 1.25703 1.30782 1.32540 1.35229 1.38646 1.44187 1.49519 1.66038 22.35436 22.44364 22.54325 22.60620 22.61794 22.66762 22.67914 22.68269 31.43173 31.44624 31.53303 41.55116</array>
                        <matrix cols="154"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="154">0.58056 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08107 0.07158 0.05655 0.00962 0.00597 0.00509 -0.00228 -0.00776 -0.01789 -0.02166 0.02383 0.01722 -0.00675 -0.00766 -0.00387 0.00180 0.00602 -0.00618 -0.00083 -0.00699 0.00512 0.00617 -0.06418 0.00043 0.00072 -0.00187 -0.00082 -0.00130 -0.00021 -0.00088 -0.00037 0.00210 0.00277 -0.00339 0.00004 0.00010 0.00348 0.00804 0.00269 -0.00009 -0.00024 -0.00867 0.00313 -0.00624 0.00130 0.00098 0.00822 0.00125 0.00084 0.00968 0.02090 0.00770 -0.01040 0.01305 0.00912 0.01283 -0.00859 -0.00830 -0.01077 0.00847 0.00527 -0.02314 -0.03540 0.01878 -0.01550 0.00268 0.00098 0.00143 -0.00007 0.00178 -0.00299 0.00142 0.00205 -0.00251 -0.00160 0.01006 0.00466 0.00425 0.01256 -0.00673 -0.00506 -0.00749 0.00456 -0.00490 -0.00455 0.00933 -0.01072 -0.01559 0.01032 -0.00544 0.00054 -0.02312 0.00156 0.00684 0.00785 -0.00401 -0.00827 -0.00726 0.00418 -0.00539 -0.00258 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                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="154">1.13253 0.85919 0.97694 0.83983 1.27741 1.05656 1.04717 0.44609 0.32915 0.28757 1.15997 0.83001 0.90741 0.78237 0.84304 0.98545 1.02400 -0.03542 0.23843 0.22245 1.15916 0.83118 0.83030 0.70322 0.95516 1.11744 1.02512 0.16874 0.36517 0.25452 1.15909 0.83139 0.82017 0.72129 0.99015 1.10768 1.05210 0.26076 0.39903 0.31244 1.17438 0.81415 0.72681 0.54713 0.84250 0.86511 0.88688 0.00097 0.04251 0.09783 1.17429 0.81411 0.72416 0.68842 0.86227 0.91392 0.89413 0.07247 0.19661 0.17717 1.17430 0.81425 0.72434 0.61796 0.89878 0.85435 0.90046 0.14352 0.07817 0.15922 1.17426 0.81431 0.72467 0.69950 0.88648 0.91401 0.90187 0.17175 0.23032 0.21062 1.17442 0.81413 0.76588 0.35453 0.87780 0.80955 0.85304 -0.05356 0.15516 0.10032 1.17426 0.81436 0.72438 0.68827 0.89733 0.90820 0.89505 0.19502 0.21747 0.19543 1.17419 0.81432 0.72240 0.71625 0.93398 0.90574 0.89456 0.27869 0.20523 0.17531 1.17452 0.81457 0.79890 0.10130 0.83572 0.81397 0.83529 0.13212 0.11745 0.08091 0.51775 0.29891 0.51111 0.28788 0.50922 0.25263 0.51438 0.25856 0.51259 0.29039 0.51199 0.26806 0.51153 0.28009 0.50991 0.27678 0.51081 0.28726 0.51082 0.26919 0.51253 0.27313 0.50500 0.26005 0.50907 0.23605 0.50539 0.26303 0.49764 0.21835 0.48764 0.16950 0.49486 0.20817</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">O N N N C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.252449 0.042288 -0.410019 -0.654115 0.001721 -0.517556 -0.365353 -0.727785 0.148737 -0.709774 -0.820674 0.295247 0.183347 0.201009 0.238152 0.227066 0.197021 0.219941 0.208388 0.213304 0.201931 0.219985 0.214337 0.234951 0.254875 0.231582 0.284011 0.342859 0.296971</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">6.85393548e-02 -1.44756127e+00 -1.95742017e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.1742 -3.6793 -4.9753</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.1904</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-63.8502 -75.3080 -74.1621</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.0430 15.3224 0.1964</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.2565 -4.2012 -3.0553 6.0430 15.3224 0.1964</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-119.8741 -12.1185 8.5873 -4.4889 -14.3593 -45.2541 -14.7231 -8.7595 -0.3921 4.7122</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2922.0108 -671.8770 -384.2466 -30.3243 142.6442 -10.8682 -5.1173 -32.8813 5.6645 -696.8257 -622.2067 -186.4958 -6.5453 -1.9465 16.9486</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-553.7913888</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.336E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.207E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">5.3950456,-3.1234972,-2.2715484,4.4928347,11.3918016,0.1460426</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H17N3O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0685394 -1.4475613 -1.9574202</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-3.20772356"
                        y3="1.25776879"
                        z3="0.99812706">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000010845 -0.000067532 -0.000069238</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000023479 -0.000027261 -0.000028722</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000021075 0.000006668 -0.000009289</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000036185 -0.000025279 0.000015170</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000004016 0.000008903 -0.000002309</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000003303 -0.000012373 -0.000006269</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000006887 -0.000017455 -0.000007061</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000003885 -0.000004613 -0.000009262</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000008432 0.000019247 -0.000001780</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000007698 0.000000439 0.000010644</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000002614 0.000031926 0.000015733</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000042564 0.000095915 0.000104103</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000001293 0.000006890 0.000000077</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000003235 -0.000006552 0.000000749</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000005970 -0.000013236 0.000001509</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000003674 0.000002527 0.000009305</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000004893 0.000002242 0.000005812</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000010780 0.000004963 -0.000003478</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000005912 -0.000008036 -0.000012426</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000001607 -0.000007775 -0.000004173</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000007705 0.000012513 -0.000000274</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000002888 0.000010584 0.000010843</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000007331 -0.000003621 0.000001712</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000011916 0.000013344 0.000000562</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000004199 -0.000009339 -0.000009536</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000006031 -0.000020826 -0.000020827</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000005226 -0.000003847 -0.000000355</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000005067 0.000004076 0.000012876</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000015349 0.000007508 -0.000004097</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.90688449"
                        y3="-0.25463327"
                        z3="0.37186932"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.06953311"
                        y3="-0.29055855"
                        z3="-0.39040567"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-4.28394123"
                        y3="0.31549688"
                        z3="-0.84324149"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.57950737"
                        y3="-0.22644013"
                        z3="0.11953322"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.36869976"
                        y3="-0.92037328"
                        z3="0.82338659"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.30718873"
                        y3="1.28931907"
                        z3="-0.07454779"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.87179525"
                        y3="-0.48682104"
                        z3="0.92927005"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.11523662"
                        y3="-0.98769867"
                        z3="-0.0247145"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.32518654"
                        y3="2.0013489"
                        z3="-0.99219424"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.10985156"
                        y3="-1.87978365"
                        z3="-1.26014696"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.18389056"
                        y3="0.48789119"
                        z3="0.0058178"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.70777027"
                        y3="-0.68203516"
                        z3="-0.88748299"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.66981289"
                        y3="-1.95152032"
                        z3="1.10455597"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.12898002"
                        y3="-0.37528458"
                        z3="1.75482077"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.28809427"
                        y3="1.42253411"
                        z3="-0.48661363"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.29628168"
                        y3="1.77653387"
                        z3="0.92218205"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.75434973"
                        y3="-0.03006066"
                        z3="0.44694413"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.06865705"
                        y3="-1.57069968"
                        z3="1.03316472"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.78435635"
                        y3="-0.06050162"
                        z3="1.94727958"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.35747805"
                        y3="1.52690188"
                        z3="-1.99214026"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.05366764"
                        y3="3.06361154"
                        z3="-1.13348014"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.34804231"
                        y3="1.97345044"
                        z3="-0.57411371"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.02907804"
                        y3="-1.2966202"
                        z3="-2.19407131"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.06303164"
                        y3="-2.42371804"
                        z3="-1.35187686"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.70081921"
                        y3="-2.6362605"
                        z3="-1.21390602"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.1282824"
                        y3="-0.85777083"
                        z3="-1.24598813"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.11529639"
                        y3="0.85589108"
                        z3="-0.61914498"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.31384071"
                        y3="-0.33426959"
                        z3="-1.62618457"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">154.1051</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H17N3O/c1-4-6(2)5-7(3)10-11-8(9)12/h6,11H,4-5,9H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,11,7,6,5,9,12,4,2,3,1/CRV:7.3,8.3,10.2,12.1/rA:29O1N2NNCCCCC3CCC3HHHHHHHHHHHHHHHHH/rB:;s2;;;s5;s5;s5;s2s6;s7;s9;s1s3s4;s5;s6;s6;s7;s7;s8;s8;s8;s10;s10;s10;s11;s11;s11;s3;s4;s4;/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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000278440</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">81</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H17N3O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-3.20772"
                        y3="1.25777"
                        z3="0.99813"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.90688"
                        y3="-0.25463"
                        z3="0.37187"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.06953"
                        y3="-0.29056"
                        z3="-0.39041"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-4.28394"
                        y3="0.3155"
                        z3="-0.84324"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.57951"
                        y3="-0.22644"
                        z3="0.11953"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.3687"
                        y3="-0.92037"
                        z3="0.82339"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.30719"
                        y3="1.28932"
                        z3="-0.07455"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.8718"
                        y3="-0.48682"
                        z3="0.92927"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.11524"
                        y3="-0.9877"
                        z3="-0.02472"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.32519"
                        y3="2.00135"
                        z3="-0.99219"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.10985"
                        y3="-1.87978"
                        z3="-1.26015"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.18389"
                        y3="0.48789"
                        z3="0.00582"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.70777"
                        y3="-0.68204"
                        z3="-0.88748"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.66981"
                        y3="-1.95152"
                        z3="1.10456"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.12898"
                        y3="-0.37529"
                        z3="1.75482"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.28809"
                        y3="1.42253"
                        z3="-0.48661"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.29628"
                        y3="1.77653"
                        z3="0.92218"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.75435"
                        y3="-0.03006"
                        z3="0.44694"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.06866"
                        y3="-1.5707"
                        z3="1.03317"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.78436"
                        y3="-0.0605"
                        z3="1.94728"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.35748"
                        y3="1.5269"
                        z3="-1.99214"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.05367"
                        y3="3.06361"
                        z3="-1.13348"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.34804"
                        y3="1.97345"
                        z3="-0.57411"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.02908"
                        y3="-1.29662"
                        z3="-2.19407"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.06303"
                        y3="-2.42372"
                        z3="-1.35188"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.70082"
                        y3="-2.63626"
                        z3="-1.21391"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.12828"
                        y3="-0.85777"
                        z3="-1.24599"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.1153"
                        y3="0.85589"
                        z3="-0.61915"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.31384"
                        y3="-0.33427"
                        z3="-1.62619"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
               </bondArray>
               <formula concise="C8H17N3O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">154.1051</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/C8H17N3O/c1-4-6(2)5-7(3)10-11-8(9)12/h6,11H,4-5,9H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,11,7,6,5,9,12,4,2,3,1/CRV:7.3,8.3,10.2,12.1/rA:29O1N2NNCCCCC3CCC3HHHHHHHHHHHHHHHHH/rB:;s2;;;s5;s5;s5;s2s6;s7;s9;s1s3s4;s5;s6;s6;s7;s7;s8;s8;s8;s10;s10;s10;s11;s11;s11;s3;s4;s4;/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-7965.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=000278440-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">000278440</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">0 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000109 0.000036 0.022817 0.007591</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">-1.102714e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">709.7895165287</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">154</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">356</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">154</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">47</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.207724"
                                 y3="1.257769"
                                 z3="0.998127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.906884"
                                 y3="-0.254633"
                                 z3="0.371869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.069533"
                                 y3="-0.290559"
                                 z3="-0.390406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-4.283941"
                                 y3="0.315497"
                                 z3="-0.843241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.579507"
                                 y3="-0.22644"
                                 z3="0.119533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.3687"
                                 y3="-0.920373"
                                 z3="0.823387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.307189"
                                 y3="1.289319"
                                 z3="-0.074548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.871795"
                                 y3="-0.486821"
                                 z3="0.92927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.115237"
                                 y3="-0.987699"
                                 z3="-0.024715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.325187"
                                 y3="2.001349"
                                 z3="-0.992194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.109852"
                                 y3="-1.879784"
                                 z3="-1.260147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.183891"
                                 y3="0.487891"
                                 z3="0.005818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.70777"
                                 y3="-0.682035"
                                 z3="-0.887483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.669813"
                                 y3="-1.95152"
                                 z3="1.104556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.12898"
                                 y3="-0.375285"
                                 z3="1.754821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.288094"
                                 y3="1.422534"
                                 z3="-0.486614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.296282"
                                 y3="1.776534"
                                 z3="0.922182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.75435"
                                 y3="-0.030061"
                                 z3="0.446944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.068657"
                                 y3="-1.5707"
                                 z3="1.033165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.784356"
                                 y3="-0.060502"
                                 z3="1.94728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.357478"
                                 y3="1.526902"
                                 z3="-1.99214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.053668"
                                 y3="3.063612"
                                 z3="-1.13348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.348042"
                                 y3="1.97345"
                                 z3="-0.574114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.029078"
                                 y3="-1.29662"
                                 z3="-2.194071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.063032"
                                 y3="-2.423718"
                                 z3="-1.351877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.700819"
                                 y3="-2.636261"
                                 z3="-1.213906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.128282"
                                 y3="-0.857771"
                                 z3="-1.245988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.115296"
                                 y3="0.855891"
                                 z3="-0.619145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.313841"
                                 y3="-0.33427"
                                 z3="-1.626185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                        </bondArray>
                        <formula concise="C8H17N3O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">154.1051</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H17N3O/c1-4-6(2)5-7(3)10-11-8(9)12/h6,11H,4-5,9H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,11,7,6,5,9,12,4,2,3,1/CRV:7.3,8.3,10.2,12.1/rA:29O1N2NNCCCCC3CCC3HHHHHHHHHHHHHHHHH/rB:;s2;;;s5;s5;s5;s2s6;s7;s9;s1s3s4;s5;s6;s6;s7;s7;s8;s8;s8;s10;s10;s10;s11;s11;s11;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 2.823725 0.000000 2.370827 1.390722 0.000000 2.331685 3.634014 2.340078 0.000000 6.038779 3.495624 4.677363 6.951802 0.000000 5.071340 2.413578 3.700190 6.021410 1.563012 0.000000 5.618353 3.593514 4.663848 6.706878 1.552208 2.563160 0.000000 7.291634 4.816677 6.089289 8.384601 1.547088 2.542570 2.571053 0.000000 4.138889 1.318862 2.322273 4.660587 2.583205 1.514919 3.161004 3.908029 0.000000 6.869732 4.986035 5.892198 7.795070 2.599042 3.957352 1.544468 3.190892 4.491570 0.000000 5.094149 2.517607 2.834044 4.929349 3.276623 2.616540 4.034495 4.570132 1.523856 5.047115 0.000000 1.256168 2.422828 1.415900 1.400261 5.808611 4.835050 5.549838 7.182307 3.614214 6.756825 4.249388 0.000000 6.504724 3.851540 4.819021 7.062652 1.112699 2.185633 2.169692 2.166484 2.749368 2.755489 2.884902 6.072757 0.000000 5.839626 3.171060 4.356192 6.661867 2.184883 1.110400 3.507075 2.650433 2.149630 4.770933 2.833804 5.542237 2.580148 0.000000 4.695365 2.464114 3.852228 6.043742 2.190970 1.105512 2.739648 2.866533 2.137633 4.244739 3.520252 4.733386 3.093290 1.788816 0.000000 4.737508 2.892717 3.770624 5.692125 2.180430 2.685482 1.107294 3.510823 2.719957 2.177243 3.590531 4.595073 2.570095 3.749903 2.877760 0.000000 5.528921 3.832591 5.005607 6.967832 2.176320 2.853678 1.109490 2.757729 3.646170 2.184954 4.786616 5.703737 3.080385 3.784721 2.585770 1.768181 0.000000 8.084363 5.666184 6.880000 9.136449 2.208100 3.520936 2.828659 1.104614 4.760347 2.870584 5.282707 7.967342 2.528686 3.693078 3.869500 3.872531 3.087351 0.000000 7.806868 5.188965 6.429828 8.766101 2.204388 2.785085 3.536878 1.106500 4.133828 4.173052 4.585515 7.608725 2.516074 2.429933 3.254459 4.358980 3.789143 1.785329 0.000000 7.178295 4.952508 6.307592 8.545513 2.195417 2.799626 2.844614 1.107130 4.267422 3.619748 5.205704 7.254411 3.095355 2.959295 2.680886 3.788741 2.576799 1.786847 1.788052 0.000000 7.219142 5.191068 5.943161 7.821685 2.852825 4.227480 2.199253 3.585281 4.550396 1.107264 4.763234 6.918156 2.553780 4.953500 4.756494 2.561221 3.111547 3.213178 4.387868 4.268619 0.000000 6.856373 5.381710 6.168453 7.840719 3.552367 4.747692 2.196971 4.186866 5.126096 1.105480 5.754934 6.843938 3.769620 5.663516 4.885972 2.495761 2.540856 3.867929 5.215496 4.448042 1.786358 0.000000 7.750725 5.785627 6.807698 8.793882 2.906609 4.382203 2.209679 2.922312 5.194890 1.105351 5.768909 7.698910 3.136924 5.039468 4.615502 3.110377 2.547037 2.285104 3.901590 3.288180 1.786455 1.782343 0.000000 5.178689 2.905224 2.903243 4.746317 3.647295 3.346700 4.078922 5.062395 2.195988 4.855121 1.109773 4.239910 3.094386 3.767767 4.217073 3.470468 4.956068 5.608950 5.223180 5.763771 4.413821 5.444245 5.698842 0.000000 6.108619 3.399529 3.909956 6.029273 3.048405 2.661814 4.118997 4.104187 2.172976 4.982764 1.101286 5.325144 2.440140 2.573950 3.721827 3.948796 4.932988 4.753018 3.930629 4.886188 4.613222 5.841329 5.543581 1.781108 0.000000 5.132361 2.868675 2.837930 4.657148 4.283204 3.373091 5.075079 5.488360 2.190406 6.145348 1.109767 4.172972 3.942592 3.385858 4.156142 4.578050 5.746151 6.269734 5.378908 6.061718 5.865778 6.825774 6.866569 1.790697 1.781960 0.000000 3.267531 2.114959 1.028203 2.487092 4.942318 4.063879 5.065143 6.392986 2.557688 6.162735 2.460479 2.119466 4.852505 4.598573 4.455042 4.177088 5.587244 7.135947 6.641149 6.766970 6.028016 6.499424 7.100000 2.344804 3.556387 2.280725 0.000000 2.532964 4.463866 3.262413 1.016561 7.805580 6.875916 7.455047 9.217823 5.577692 8.526019 5.932704 2.063087 7.977317 7.542573 6.792826 6.429779 7.625927 9.966512 9.641756 9.307530 8.609487 8.477650 9.529204 5.743110 7.033098 5.660077 3.500260 0.000000 3.262682 3.950433 2.562417 1.017886 7.111779 6.215721 6.991542 8.576611 4.754830 8.013227 4.700176 2.148527 7.068921 6.773224 6.407588 5.980523 7.392117 9.307121 8.880719 8.855811 7.902343 8.128256 9.025555 4.428070 5.775102 4.303843 2.279314 1.752981 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H17N3O</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.232862"
                                 y3="1.298824"
                                 z3="-1.161881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.969754"
                                 y3="-0.255153"
                                 z3="-0.500883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.165007"
                                 y3="-0.315234"
                                 z3="0.207543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="4.394009"
                                 y3="0.286704"
                                 z3="0.588578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.502247"
                                 y3="-0.262472"
                                 z3="-0.095242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.319994"
                                 y3="-0.91721"
                                 z3="-0.880483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.229568"
                                 y3="1.245549"
                                 z3="0.151475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.827553"
                                 y3="-0.497323"
                                 z3="-0.858058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.030074"
                                 y3="-1.011669"
                                 z3="-0.091709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.209884"
                                 y3="1.910637"
                                 z3="1.142444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.034355"
                                 y3="-1.955463"
                                 z3="1.102962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.25676"
                                 y3="0.487263"
                                 z3="-0.203364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.583671"
                                 y3="-0.76141"
                                 z3="0.895985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.627804"
                                 y3="-1.937568"
                                 z3="-1.192109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.124363"
                                 y3="-0.331288"
                                 z3="-1.797314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.19403"
                                 y3="1.368337"
                                 z3="0.523876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.265098"
                                 y3="1.774806"
                                 z3="-0.822995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.690392"
                                 y3="-0.067779"
                                 z3="-0.318453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.023135"
                                 y3="-1.577168"
                                 z3="-0.999564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.787245"
                                 y3="-0.027456"
                                 z3="-1.859726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.195643"
                                 y3="1.393847"
                                 z3="2.121607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.93796"
                                 y3="2.967825"
                                 z3="1.317078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.249994"
                                 y3="1.893296"
                                 z3="0.768716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.211219"
                                 y3="-1.411601"
                                 z3="2.05403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.911009"
                                 y3="-2.50956"
                                 z3="1.212937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.846143"
                                 y3="-2.703513"
                                 z3="0.988933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.264327"
                                 y3="-0.917912"
                                 z3="1.034656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.211858"
                                 y3="0.842033"
                                 z3="0.351665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.461742"
                                 y3="-0.395566"
                                 z3="1.340916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                        </bondArray>
                        <formula concise="C8H17N3O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">154.1051</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H17N3O/c1-4-6(2)5-7(3)10-11-8(9)12/h6,11H,4-5,9H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,11,7,6,5,9,12,4,2,3,1/CRV:7.3,8.3,10.2,12.1/rA:29O1N2NNCCCCC3CCC3HHHHHHHHHHHHHHHHH/rB:;s2;;;s5;s5;s5;s2s6;s7;s9;s1s3s4;s5;s6;s6;s7;s7;s8;s8;s8;s10;s10;s10;s11;s11;s11;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5852105 0.3700288 0.3437970</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= 5671 NPrTT= 28269 LenC2= 5232 LenP2D= 17469.</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= 154 RedAO= T EigKep= 2.61D-03 NBF= 154</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154</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= 150 150 150 150 150 MxSgAt= 29 MxSgA2= 29.</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">-553.423297755806</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-553.286781271464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.136516484342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-553.651324856784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.364543585320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-553.672572760834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021247904050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-553.762287888706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.089715127872</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-553.789371493726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027083605020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-553.791108297652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001736803926</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-553.791320765676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000212468024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-553.791343514294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022748618</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-553.791372593405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029079111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-553.791372243224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000350181</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-553.791372788431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000545207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-553.791372807609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019179</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-553.791372820371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012762</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-553.791372820901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000530</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-553.791372820934</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-553.791372820957</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</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">-553.791372821</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.510447193177e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.710059377688e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.954337690209e+02</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=73181804.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       91864 IEndB=       91864 NGot=   939524096 MDV=   868204153</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   868204153 LenY=   868179996</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=  11935 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=    29.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     30 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=11111111111111111111111111111</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= 939523648 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=73098423.</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= 11935 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 0 Test12= 5.59D-15 1.11D-09 XBig12= 2.12D+02 1.08D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 87 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 1 Test12= 5.59D-15 1.11D-09 XBig12= 5.15D+01 1.80D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 2 Test12= 5.59D-15 1.11D-09 XBig12= 8.46D-02 3.74D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 3 Test12= 5.59D-15 1.11D-09 XBig12= 6.79D-05 1.26D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">39 vectors produced by pass 4 Test12= 5.59D-15 1.11D-09 XBig12= 3.66D-09 4.22D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 5.59D-15 1.11D-09 XBig12= 1.16D-13 5.33D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 390 with 90 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 119.26 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">159.031 13.531 102.083 5.756 -9.265 96.664</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">235.253 36.687 173.712 5.950 -35.611 172.240</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">PT1113.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-25T12:22:49.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="47">-18.72107 -14.05133 -14.02797 -14.01761 -10.02491 -9.94063 -9.91209 -9.90098 -9.89329 -9.88100 -9.87929 -9.87643 -0.96067 -0.90987 -0.82967 -0.77101 -0.72554 -0.67576 -0.65359 -0.62355 -0.57003 -0.55236 -0.53785 -0.50756 -0.49220 -0.46086 -0.43823 -0.40877 -0.40187 -0.39422 -0.38065 -0.37667 -0.37196 -0.35285 -0.34367 -0.33077 -0.32457 -0.31517 -0.30829 -0.30216 -0.27824 -0.27272 -0.26911 -0.22259 -0.22134 -0.20339 -0.19526</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="107">-0.03800 0.02410 0.02518 0.06791 0.08963 0.09406 0.09742 0.10492 0.11387 0.12016 0.13049 0.13602 0.14065 0.14456 0.14908 0.15852 0.16467 0.17776 0.18162 0.18478 0.18803 0.19677 0.20619 0.21477 0.22665 0.22899 0.23967 0.25614 0.26238 0.27210 0.28660 0.29154 0.29945 0.30634 0.31994 0.32447 0.33111 0.34407 0.35898 0.36991 0.37523 0.39398 0.41018 0.42601 0.43891 0.45383 0.45816 0.46572 0.47614 0.47702 0.48742 0.50005 0.52348 0.52847 0.53611 0.55591 0.58735 0.61265 0.61923 0.65116 0.66405 0.71782 0.78336 0.79527 0.80459 0.84375 0.85718 0.87740 0.88988 0.91178 0.92880 0.93805 0.97344 0.99184 1.02663 1.04570 1.05605 1.06622 1.07103 1.07954 1.10292 1.12348 1.13657 1.14657 1.15649 1.18231 1.22465 1.25703 1.30782 1.32540 1.35226 1.38646 1.44187 1.49519 1.66037 22.35435 22.44364 22.54325 22.60620 22.61794 22.66762 22.67915 22.68270 31.43173 31.44624 31.53303 41.55115</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="29">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="29">O N N N C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="29">-0.252424 0.042308 -0.409993 -0.654088 0.001894 -0.517553 -0.365349 -0.727889 0.148679 -0.709879 -0.820615 0.295185 0.183295 0.201012 0.238148 0.227066 0.197015 0.219952 0.208402 0.213322 0.201956 0.220007 0.214364 0.234932 0.254853 0.231567 0.284003 0.342862 0.296969</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="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">O N N N C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">-0.252424 0.042308 -0.125990 -0.014257 0.185189 -0.078392 0.058731 -0.086213 0.148679 -0.073551 -0.099264 0.295185</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">2.52740500e-02 -1.52994556e+00 1.89477258e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.59031289e+02 1.35306563e+01 1.02083161e+02 5.75599825e+00 -9.26538474e+00 9.66636941e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-12.9097 -0.0006 0.0002 0.0006 4.7047 5.8656 17.6375 29.8307 51.0493</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="81">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="81">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="81">16.8052 29.7793 51.0284 62.9670 99.2887 115.0152 142.1470 169.2698 195.0908 225.7928 235.9848 257.8646 274.3955 292.1122 334.1487 361.4664 405.6166 450.2909 457.4291 484.9721 515.7484 563.0033 591.8676 637.1036 711.8715 757.2034 793.8502 811.7284 902.8074 913.7047 937.3621 964.4043 982.3093 990.6152 1014.2831 1039.8807 1046.0277 1079.5142 1128.8011 1136.7967 1159.0002 1209.9800 1263.1970 1269.3179 1284.7134 1295.5288 1306.1195 1339.6088 1345.0190 1381.9700 1383.9656 1390.8493 1445.8668 1454.4686 1465.6817 1472.0150 1474.9592 1478.8774 1483.9820 1488.2861 1504.2939 1599.9828 1604.6697 1682.0640 2939.9704 2950.7622 2962.0969 2970.1743 2972.5719 2974.5196 3020.5934 3025.5788 3052.5841 3061.3064 3065.9748 3072.0143 3077.8463 3097.3666 3414.1358 3537.8096 3697.0688</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="81">4.2403 3.0462 2.4752 2.2840 3.8216 1.9237 1.8669 1.8760 1.0432 1.4116 1.9065 1.5991 3.5523 2.8196 3.7121 2.1918 2.1008 1.8015 2.2655 1.3776 1.8989 2.2433 3.7586 3.8209 8.4782 1.4589 1.6498 3.0089 1.7058 1.7603 2.5500 1.2223 1.6370 1.7357 1.5354 2.4996 2.9378 2.2118 2.1893 2.4616 1.9669 1.4257 1.6604 1.2610 1.9916 2.2353 1.3303 1.5091 1.5330 1.2278 1.2252 1.2031 1.1306 1.1541 1.0659 1.0444 1.0466 1.0649 1.0546 1.0512 1.5194 1.9171 2.3343 5.4767 1.0821 1.0401 1.0634 1.0392 1.0393 1.0567 1.0974 1.0994 1.0970 1.0991 1.0990 1.0994 1.0980 1.0950 1.0746 1.0459 1.1034</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="81">0.0007 0.0016 0.0038 0.0053 0.0222 0.0150 0.0222 0.0317 0.0234 0.0424 0.0626 0.0627 0.1576 0.1418 0.2442 0.1687 0.2036 0.2152 0.2793 0.1909 0.2976 0.4189 0.7757 0.9138 2.5314 0.4928 0.6126 1.1681 0.8191 0.8659 1.3201 0.6698 0.9306 1.0035 0.9307 1.5926 1.8939 1.5186 1.6436 1.8743 1.5567 1.2298 1.5610 1.1971 1.9367 2.2105 1.3371 1.5956 1.6340 1.3816 1.3826 1.3712 1.3926 1.4384 1.3491 1.3333 1.3415 1.3722 1.3683 1.3718 2.0258 2.8915 3.5414 9.1296 5.5106 5.3355 5.4971 5.4017 5.4105 5.5086 5.8993 5.9294 6.0225 6.0686 6.0867 6.1132 6.1286 6.1893 7.3804 7.7129 8.8857</array>
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                  <atom elementType="H"
                        id="a16"
                        x3="1.288094"
                        y3="1.422534"
                        z3="-0.486614"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.296282"
                        y3="1.776534"
                        z3="0.922182"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.75435"
                        y3="-0.030061"
                        z3="0.446944"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.068657"
                        y3="-1.5707"
                        z3="1.033165"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.784356"
                        y3="-0.060502"
                        z3="1.94728"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.357478"
                        y3="1.526902"
                        z3="-1.99214"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.053668"
                        y3="3.063612"
                        z3="-1.13348"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.348042"
                        y3="1.97345"
                        z3="-0.574114"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.029078"
                        y3="-1.29662"
                        z3="-2.194071"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.063032"
                        y3="-2.423718"
                        z3="-1.351877"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.700819"
                        y3="-2.636261"
                        z3="-1.213906"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.128282"
                        y3="-0.857771"
                        z3="-1.245988"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.115296"
                        y3="0.855891"
                        z3="-0.619145"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.313841"
                        y3="-0.33427"
                        z3="-1.626185"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">154.1051</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H17N3O/c1-4-6(2)5-7(3)10-11-8(9)12/h6,11H,4-5,9H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,11,7,6,5,9,12,4,2,3,1/CRV:7.3,8.3,10.2,12.1/rA:29O1N2NNCCCCC3CCC3HHHHHHHHHHHHHHHHH/rB:;s2;;;s5;s5;s5;s2s6;s7;s9;s1s3s4;s5;s6;s6;s7;s7;s8;s8;s8;s10;s10;s10;s11;s11;s11;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
