<?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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000064514</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">31-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.9206"
                        y3="2.0698"
                        z3="-0.0379"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.4472"
                        y3="-1.7751"
                        z3="0.0460"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.9072"
                        y3="0.0194"
                        z3="-0.2740"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.2506"
                        y3="0.1726"
                        z3="0.0154"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.3056"
                        y3="-1.3154"
                        z3="-0.0650"/>
                  <atom elementType="C" id="a6" x3="1.1308" y3="0.7462" z3="0.9560"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.3116"
                        y3="-0.3095"
                        z3="-1.3299"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.3655"
                        y3="0.6512"
                        z3="-0.2172"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.3234"
                        y3="-1.4625"
                        z3="0.6766"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.4259"
                        y3="0.5550"
                        z3="-0.4054"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.4646"
                        y3="1.4803"
                        z3="0.7164"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.4285"
                        y3="-0.6214"
                        z3="1.6025"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.6446"
                        y3="0.4291"
                        z3="-1.5595"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.6082"
                        y3="-1.6705"
                        z3="-0.6690"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.6453"
                        y3="-0.7135"
                        z3="0.4352"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.0205"
                        y3="0.8398"
                        z3="-0.0941"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.4967"
                        y3="0.9045"
                        z3="0.2041"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.5026"
                        y3="1.3387"
                        z3="1.6315"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.8107"
                        y3="-0.4724"
                        z3="-2.2915"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.3094"
                        y3="1.1807"
                        z3="-0.3871"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.5288"
                        y3="-2.4334"
                        z3="1.1411"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.3204"
                        y3="1.5429"
                        z3="-0.8743"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.9742"
                        y3="1.6518"
                        z3="1.6726"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.2763"
                        y3="2.4671"
                        z3="0.2759"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.4939"
                        y3="-1.1567"
                        z3="1.8088"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.9261"
                        y3="-0.4750"
                        z3="2.5692"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.4604"
                        y3="1.3931"
                        z3="-2.0495"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.2833"
                        y3="-0.1530"
                        z3="-2.2353"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.2405"
                        y3="-2.2725"
                        z3="-1.3340"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.6863"
                        y3="-2.2436"
                        z3="-0.5205"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.3017"
                        y3="-1.3100"
                        z3="-0.2102"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.1753"
                        y3="-0.5731"
                        z3="1.3853"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.0108"
                        y3="-0.9869"
                        z3="-0.2299"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.3206"
                        y3="1.9826"
                        z3="0.2468"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.9593"
                        y3="0.5878"
                        z3="1.1437"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.1671"
                        y3="0.6921"
                        z3="-0.6341"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a33" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
               </bondArray>
               <formula concise="C 12 H 19 N 3 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">218.14729999999992</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/C12H19N3O2/c1-15(14-17)12(16)13-11-9-3-7-2-8(5-9)6-10(11)4-7/h7-11,13H,2-6H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,11,13,12,14,8,9,6,7,10,16,3,5,4,1,2/E:(3,4,5,6)(7,8)(9,10)/CRV:12.3,14.2,16.1,17.1/rA:36O1O1NNN2CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;;;;;s3s6s7;s6s8;s6s9;s7s8;s7s9;s8s9;s1s3s4;s4;s6;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s3;s17;s17;s17;/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-30108.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=000064514.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) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000064514</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 2 3 3 3 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 11 11 12 12 13 13 14 14 15 15 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">16 5 10 16 33 5 16 17 10 11 12 18 10 13 14 19 11 13 15 20 12 14 15 21 22 23 24 25 26 27 28 29 30 31 32 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.2353 1.2357 1.4427 1.3946 1.0126 1.4912 1.4037 1.4574 1.5449 1.5412 1.5417 1.0964 1.5448 1.5411 1.5418 1.0964 1.5397 1.5397 1.5383 1.0955 1.538 1.538 1.5384 1.0957 1.0986 1.097 1.0969 1.0966 1.0971 1.097 1.097 1.0975 1.0956 1.0969 1.097 1.0932 1.0941 1.0941</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="76">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">10 10 16 5 5 16 2 10 10 10 11 11 12 10 10 10 13 13 14 11 11 11 13 13 15 12 12 12 14 14 15 3 3 3 6 6 7 6 6 6 8 8 23 6 6 6 9 9 25 7 7 7 8 8 27 7 7 7 9 9 29 8 8 8 9 9 31 1 1 3 4 4 4 34 34 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">16 33 33 16 17 17 4 11 12 18 12 18 18 13 14 19 14 19 19 13 15 20 15 20 20 14 15 21 15 21 21 6 7 22 7 22 22 8 23 24 23 24 24 9 25 26 25 26 26 8 27 28 27 28 28 9 29 30 29 30 30 9 31 32 31 32 32 3 4 4 34 35 36 35 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="76">122.0746 117.8698 119.8238 120.1607 118.4612 121.3778 113.607 108.4704 110.3552 110.3885 108.6992 109.527 109.3699 108.473 110.35 110.2477 108.6949 109.6149 109.432 109.4101 109.0861 109.7493 109.0818 109.7498 109.7456 109.2737 109.1578 109.7817 109.1557 109.7691 109.6851 112.7864 112.1192 106.498 109.5735 107.9769 107.6286 110.1301 109.9364 110.0208 109.9319 109.96 106.8061 110.1825 110.3238 109.7985 110.0099 109.8483 106.6146 110.1339 110.0275 109.9409 109.9541 109.9368 106.7915 110.1887 109.5915 110.9759 109.6581 110.0869 106.2596 110.01 109.9831 109.9784 109.9841 109.9723 106.8632 121.8063 122.7241 115.4695 111.2584 109.1064 109.0992 108.6636 108.6667 110.0374</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="130">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="130">16 16 16 33 33 33 10 10 33 33 16 17 5 5 17 17 5 5 5 16 16 16 11 11 11 12 12 12 18 18 18 10 10 10 12 12 12 18 18 18 10 10 10 11 11 11 18 18 18 13 13 13 14 14 14 19 19 19 10 10 10 14 14 14 19 19 19 10 10 10 13 13 13 19 19 19 13 13 13 15 15 15 20 20 20 11 11 11 15 15 15 20 20 20 11 11 11 13 13 13 20 20 20 14 14 14 15 15 15 21 21 21 12 12 12 15 15 15 21 21 21 12 12 12 14 14 14 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="130">3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="130">10 10 10 10 10 10 16 16 16 16 5 5 16 16 16 16 17 17 17 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="130">6 7 22 6 7 22 1 4 1 4 2 2 1 3 1 3 34 35 36 34 35 36 3 7 22 3 7 22 3 7 22 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 3 6 22 3 6 22 3 6 22 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 6 23 24 6 23 24 6 23 24 7 27 28 7 27 28 7 27 28 9 31 32 9 31 32 9 31 32 6 25 26 6 25 26 6 25 26 7 29 30 7 29 30 7 29 30 8 31 32 8 31 32 8 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="130">87.953 -147.7845 -30.3121 -86.5002 37.7622 155.2347 -0.0102 179.9026 174.3375 -5.7497 179.9976 -0.2051 179.7985 -0.1134 0.0072 -179.9047 179.9771 60.0986 -60.1451 -0.2281 -120.1066 119.6496 -173.0238 61.3268 -55.628 67.9998 -57.6495 -174.6043 -53.0171 -178.6664 64.3788 -60.1668 178.5561 61.2004 59.8478 -61.4293 -178.785 179.2906 58.0134 -59.3423 59.0406 -62.6221 -179.8419 -59.7965 178.5409 61.3211 -179.3373 59.0001 -58.2197 172.6445 -61.3245 55.8492 -68.3858 57.6452 174.8189 52.6131 178.6441 -64.1822 60.1627 -61.2039 -178.5485 -59.8448 178.7886 61.444 -179.4121 59.2213 -58.1233 -59.0421 -179.7943 63.1575 59.7925 -60.9597 -178.008 179.4738 58.7216 -58.3266 59.2528 -179.4673 -62.1505 -60.0023 61.2776 178.5943 179.7284 -58.9917 58.3251 -59.2511 62.1593 179.4577 60.0066 -178.583 -61.2846 -179.7264 -58.316 58.9824 59.7278 -178.9774 -61.5493 -59.7311 61.5637 178.9918 179.9993 -58.7059 58.7222 -59.4315 62.4174 179.4808 59.8751 -178.2761 -61.2127 -179.8657 -58.0168 59.0465 59.434 -179.8537 -63.289 -59.8738 60.8384 177.4032 179.876 -59.4118 57.153 -59.6887 179.0171 61.592 59.691 -61.6032 -179.0283 179.9928 58.6985 -58.7265</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="130">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">216</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">216</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 9870 NPrTT= 49869 LenC2= 9038 LenP2D= 30245.</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= 208 RedAO= T EigKep= 1.18D-03 NBF= 208</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208</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 14 out of a maximum of 216</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="102">0.00155 0.00923 0.00934 0.00941 0.00993 0.01051 0.01083 0.01090 0.01356 0.01504 0.01639 0.01884 0.02660 0.02692 0.03799 0.03909 0.03929 0.04090 0.04491 0.04566 0.04595 0.04631 0.04641 0.04658 0.04697 0.04703 0.04719 0.04963 0.04993 0.05170 0.05310 0.05707 0.06032 0.06049 0.06116 0.07200 0.07222 0.07456 0.07616 0.07786 0.07792 0.07802 0.07811 0.07821 0.07870 0.07995 0.08427 0.08633 0.08692 0.09086 0.09189 0.11610 0.14513 0.14702 0.15612 0.16030 0.16085 0.16142 0.17450 0.21626 0.22527 0.24661 0.24954 0.25105 0.25445 0.25631 0.25675 0.25917 0.26254 0.26360 0.26598 0.28424 0.28469 0.28858 0.28993 0.30625 0.33486 0.33899 0.33981 0.34010 0.34014 0.34018 0.34021 0.34022 0.34026 0.34052 0.34081 0.34112 0.34142 0.34169 0.34184 0.34337 0.34344 0.34556 0.36877 0.39754 0.42576 0.45642 0.47657 0.52021 0.75500 0.87378</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.15405120D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00105060 0.00000064</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000032 0.00000004</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="244">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="244">2.38533 2.42210 2.79214 2.57909 1.93673 2.62558 2.77322 2.78039 2.95041 2.93493 2.93328 2.09122 2.93888 2.93763 2.93957 2.09379 2.93410 2.93550 2.93627 2.09318 2.93659 2.93675 2.93598 2.09301 2.09213 2.09381 2.09485 2.09425 2.09347 2.09445 2.09405 2.09358 2.09749 2.09513 2.09462 2.07669 2.08590 2.08563 2.12953 2.10635 2.04558 2.04035 2.13208 2.11065 1.99592 1.89176 1.92144 1.89285 1.91488 1.91669 1.92578 1.89118 1.92994 1.90330 1.90194 1.91614 1.92111 1.90365 1.91124 1.91425 1.91004 1.90977 1.91482 1.91028 1.90839 1.91373 1.90666 1.91102 1.91370 1.95886 1.92767 1.86352 1.90945 1.89103 1.91213 1.91439 1.91214 1.92226 1.92293 1.92321 1.86848 1.91609 1.92686 1.91124 1.92518 1.92022 1.86364 1.91916 1.92191 1.90869 1.92226 1.92155 1.86968 1.91571 1.90477 1.94985 1.92125 1.92118 1.85007 1.91454 1.92030 1.91899 1.92057 1.91911 1.86993 2.21069 2.08685 1.98564 1.87220 1.91965 1.91943 1.93277 1.93400 1.88612 1.44717 -2.70018 -0.62245 -1.62949 0.50635 2.58408 0.04650 -3.10051 3.12531 -0.02170 3.13149 0.00483 -3.11335 0.03324 0.01351 -3.12309 3.13527 1.03199 -1.04326 0.00921 -2.09408 2.11385 -3.06110 1.07594 -1.00778 1.12755 -1.01859 -3.10231 -0.98099 -3.12713 1.07234 -1.06241 3.10798 1.05717 1.03621 -1.07657 -3.12738 -3.12745 1.04295 -1.00786 1.04263 -1.08352 -3.13061 -1.03785 3.11918 1.07209 3.13128 1.00513 -1.04196 3.04785 -1.07078 0.99988 -1.15191 1.01265 3.08330 0.96276 3.12732 -1.08521 1.05737 -1.06391 -3.11392 -1.04358 3.11833 1.06832 3.13436 1.01309 -1.03692 -1.02787 -3.13479 1.10829 1.04905 -1.05787 -3.09799 -3.13195 1.04432 -0.99579 1.05051 -3.12641 -1.06850 -1.03927 1.06700 3.12491 -3.14141 -1.03514 1.02276 -1.04862 1.07244 3.13041 1.04190 -3.12022 -1.06225 3.14053 -1.02159 1.03637 1.04589 -3.12215 -1.06661 -1.03996 1.07518 3.13072 -3.13550 -1.02035 1.03518 -1.04754 1.07962 3.13113 1.04042 -3.11561 -1.06409 3.13909 -1.01694 1.03458 1.03622 3.13314 -1.11687 -1.05280 1.04412 3.07729 3.13443 -1.05183 0.98134 -1.04475 3.12345 1.06768 1.04543 -1.06955 -3.12532 3.13974 1.02476 -1.03101</array>
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                     </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">0.000115 0.000016 0.005188 0.001050</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">-1.466491e-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="38">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 2 3 3 3 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 11 11 12 12 13 13 14 14 15 15 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">16 5 10 16 33 5 16 17 10 11 12 18 10 13 14 19 11 13 15 20 12 14 15 21 22 23 24 25 26 27 28 29 30 31 32 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.2623 1.2817 1.4775 1.3648 1.0249 1.3894 1.4675 1.4713 1.5613 1.5531 1.5522 1.1066 1.5552 1.5545 1.5556 1.108 1.5527 1.5534 1.5538 1.1077 1.554 1.5541 1.5537 1.1076 1.1071 1.108 1.1085 1.1082 1.1078 1.1083 1.1081 1.1079 1.1099 1.1087 1.1084 1.0989 1.1038 1.1037</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="76">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">10 10 16 5 5 16 2 10 10 10 11 11 12 10 10 10 13 13 14 11 11 11 13 13 15 12 12 12 14 14 15 3 3 3 6 6 7 6 6 6 8 8 23 6 6 6 9 9 25 7 7 7 8 8 27 7 7 7 9 9 29 8 8 8 9 9 31 1 1 3 4 4 4 34 34 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">16 33 33 16 17 17 4 11 12 18 12 18 18 13 14 19 14 19 19 13 15 20 15 20 20 14 15 21 15 21 21 6 7 22 7 22 22 8 23 24 23 24 24 9 25 26 25 26 26 8 27 28 27 28 28 9 29 30 29 30 30 9 31 32 31 32 32 3 4 4 34 35 36 35 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="76">122.0133 120.6847 117.2029 116.9036 122.1593 120.9315 114.3576 108.3901 110.0903 108.4523 109.7144 109.8183 110.3391 108.3564 110.5771 109.0508 108.973 109.7869 110.0714 109.071 109.5059 109.6786 109.4371 109.4215 109.7111 109.4511 109.3424 109.6489 109.2438 109.4934 109.6467 112.2344 110.4475 106.7721 109.4033 108.3482 109.5571 109.6863 109.5576 110.1372 110.1758 110.192 107.0558 109.7842 110.4011 109.5058 110.305 110.0203 106.7785 109.9595 110.1171 109.3601 110.1375 110.0966 107.1248 109.7622 109.1352 111.7184 110.0798 110.0755 106.001 109.6952 110.0251 109.9501 110.0405 109.9571 107.1392 126.663 119.5675 113.7687 107.269 109.9878 109.9751 110.7396 110.8101 108.0667</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="129">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="129">16 16 16 33 33 33 10 10 33 33 16 17 5 5 17 17 5 5 5 16 16 16 11 11 11 12 12 12 18 18 18 10 10 10 12 12 12 18 18 18 10 10 10 11 11 11 18 18 18 13 13 13 14 14 14 19 19 19 10 10 10 14 14 14 19 19 19 10 10 10 13 13 13 19 19 19 13 13 13 15 15 15 20 20 20 11 11 11 15 15 15 20 20 20 11 11 11 13 13 13 20 20 20 14 14 14 15 15 15 21 21 21 12 12 12 15 15 15 21 21 21 12 12 12 14 14 14 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="129">3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="129">10 10 10 10 10 10 16 16 16 16 5 5 16 16 16 16 17 17 17 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="129">6 7 22 6 7 22 1 4 1 4 2 2 1 3 1 3 34 35 36 34 35 36 3 7 22 3 7 22 3 7 22 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 3 6 22 3 6 22 3 6 22 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 6 23 24 6 23 24 6 23 24 7 27 28 7 27 28 7 27 28 9 31 32 9 31 32 9 31 32 6 25 26 6 25 26 6 25 26 7 29 30 7 29 30 7 29 30 8 31 32 8 31 32 8 31</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="129">82.9166 -154.7089 -35.6638 -93.3629 29.0115 148.0566 2.6642 -177.6461 179.0669 -1.2433 179.4212 0.2769 -178.3816 1.9045 0.7739 -178.94 179.638 59.1286 -59.7746 0.5276 -119.9818 121.1149 -175.3882 61.6471 -57.7414 64.6038 -58.3609 -177.7493 -56.2064 -179.1711 61.4404 -60.8718 178.0744 60.5716 59.3707 -61.6831 -179.1859 -179.1896 59.7565 -57.7463 59.7386 -62.0811 -179.3707 -59.4645 178.7159 61.4262 179.4092 57.5896 -59.7001 174.6292 -61.3509 57.289 -65.9996 58.0203 176.6602 55.1623 179.1822 -62.1778 60.5826 -60.9576 -178.4146 -59.7927 178.6671 61.2101 179.5858 58.0456 -59.4114 -58.8924 -179.61 63.5002 60.1059 -60.6118 -177.5015 -179.4474 59.8349 -57.0548 60.19 -179.1299 -61.2205 -59.5457 61.1344 179.0439 -179.9895 -59.3093 58.6001 -60.0815 61.4465 179.3591 59.6967 -178.7753 -60.8627 179.9392 -58.5329 59.3797 59.9252 -178.8859 -61.1124 -59.5855 61.6034 179.3768 -179.6508 -58.4619 59.3116 -60.0195 61.8576 179.4007 59.6117 -178.5112 -60.968 179.8566 -58.2663 59.2768 59.3708 179.5157 -63.9922 -60.321 59.8238 176.3159 179.5898 -60.2654 56.2267 -59.86 178.9603 61.1734 59.8989 -61.2808 -179.0677 179.8938 58.7142</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="129">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.9206"
                                 y3="2.0698"
                                 z3="-0.0379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.4472"
                                 y3="-1.7751"
                                 z3="0.0460">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.9072"
                                 y3="0.0194"
                                 z3="-0.2740">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.2506"
                                 y3="0.1726"
                                 z3="0.0154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.3056"
                                 y3="-1.3154"
                                 z3="-0.0650">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="1.1308" y3="0.7462" z3="0.9560">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.3116"
                                 y3="-0.3095"
                                 z3="-1.3299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.3655"
                                 y3="0.6512"
                                 z3="-0.2172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.3234"
                                 y3="-1.4625"
                                 z3="0.6766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.4259"
                                 y3="0.5550"
                                 z3="-0.4054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.4646"
                                 y3="1.4803"
                                 z3="0.7164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.4285"
                                 y3="-0.6214"
                                 z3="1.6025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.6446"
                                 y3="0.4291"
                                 z3="-1.5595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.6082"
                                 y3="-1.6705"
                                 z3="-0.6690">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.6453"
                                 y3="-0.7135"
                                 z3="0.4352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.0205"
                                 y3="0.8398"
                                 z3="-0.0941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.4967"
                                 y3="0.9045"
                                 z3="0.2041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.5026"
                                 y3="1.3387"
                                 z3="1.6315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.8107"
                                 y3="-0.4724"
                                 z3="-2.2915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.3094"
                                 y3="1.1807"
                                 z3="-0.3871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.5288"
                                 y3="-2.4334"
                                 z3="1.1411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.3204"
                                 y3="1.5429"
                                 z3="-0.8743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.9742"
                                 y3="1.6518"
                                 z3="1.6726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.2763"
                                 y3="2.4671"
                                 z3="0.2759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.4939"
                                 y3="-1.1567"
                                 z3="1.8088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.9261"
                                 y3="-0.4750"
                                 z3="2.5692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.4604"
                                 y3="1.3931"
                                 z3="-2.0495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.2833"
                                 y3="-0.1530"
                                 z3="-2.2353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.2405"
                                 y3="-2.2725"
                                 z3="-1.3340">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.6863"
                                 y3="-2.2436"
                                 z3="-0.5205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.3017"
                                 y3="-1.3100"
                                 z3="-0.2102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.1753"
                                 y3="-0.5731"
                                 z3="1.3853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.0108"
                                 y3="-0.9869"
                                 z3="-0.2299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.3206"
                                 y3="1.9826"
                                 z3="0.2468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.9593"
                                 y3="0.5878"
                                 z3="1.1437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.1671"
                                 y3="0.6921"
                                 z3="-0.6341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a33" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 19 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">218.14729999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H19N3O2/c1-15(14-17)12(16)13-11-9-3-7-2-8(5-9)6-10(11)4-7/h7-11,13H,2-6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,11,13,12,14,8,9,6,7,10,16,3,5,4,1,2/E:(3,4,5,6)(7,8)(9,10)/CRV:12.3,14.2,16.1,17.1/rA:36O1O1NNN2CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;;;;;s3s6s7;s6s8;s6s9;s7s8;s7s9;s8s9;s1s3s4;s4;s6;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s3;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 4.601522 0.000000 2.299318 3.981737 0.000000 2.317565 2.286115 2.366167 0.000000 3.657668 1.235676 2.752761 1.491185 0.000000 3.471426 6.188630 2.488892 4.517788 4.997427 0.000000 4.216331 6.099579 2.479148 4.780787 4.891865 2.524387 0.000000 5.476078 8.185016 4.319533 6.637465 6.956598 2.525729 2.525777 0.000000 5.567692 6.807085 3.679191 5.846385 5.679547 2.525612 2.525706 2.520432 0.000000 2.817044 5.420353 1.442667 3.720209 4.187883 1.544944 1.544838 2.947189 2.973472 0.000000 4.488481 7.669423 3.805806 5.904658 6.459236 1.541212 2.952988 1.539687 2.946454 2.504179 0.000000 4.598906 6.186887 3.063882 5.004328 5.066941 1.541725 2.951257 2.946657 1.538046 2.533927 2.505159 0.000000 5.084114 7.598010 3.799427 6.107330 6.378220 2.952945 1.541147 1.539738 2.946432 2.504082 2.513393 3.546927 0.000000 5.180788 6.098363 3.055982 5.241503 4.963501 2.951097 1.541779 2.946611 1.537990 2.533805 3.546871 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8.642181 8.009448 6.549315 9.687428 9.641532 4.500805 1.777059 1.792940 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0679889 0.2636843 0.2427598</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="59">-10.03714 -9.93661 -9.92844 -9.90071 -9.89432 -9.89326 -9.89261 -9.88916 -9.88651 -9.88340 -9.88239 -9.88227 -1.09692 -0.98959 -0.88246 -0.85216 -0.79026 -0.70355 -0.70080 -0.69870 -0.67681 -0.64073 -0.60294 -0.59848 -0.54577 -0.53315 -0.52927 -0.51286 -0.49897 -0.47988 -0.45834 -0.45246 -0.42782 -0.41094 -0.40570 -0.40411 -0.39434 -0.38457 -0.38220 -0.37148 -0.36816 -0.36401 -0.36118 -0.35903 -0.35018 -0.34750 -0.34532 -0.30756 -0.29568 -0.28884 -0.28717 -0.28526 -0.25092 -0.25041 -0.24619 -0.24227 -0.23930 -0.21382 -0.20978</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="144">-0.12834 0.00521 0.04270 0.06564 0.08279 0.08863 0.09874 0.10503 0.10938 0.11046 0.11287 0.12327 0.13122 0.13506 0.14156 0.14709 0.15618 0.16141 0.16654 0.16703 0.16877 0.19104 0.19338 0.19853 0.20147 0.20375 0.20807 0.21158 0.21590 0.21665 0.21987 0.22626 0.23132 0.23505 0.24223 0.25105 0.26374 0.27191 0.27912 0.28173 0.28689 0.29280 0.29840 0.30222 0.31291 0.32388 0.32589 0.34360 0.35538 0.36373 0.37358 0.39685 0.40403 0.41054 0.42257 0.42993 0.43319 0.43487 0.45263 0.46476 0.47016 0.48486 0.48753 0.49574 0.50859 0.51632 0.52129 0.52442 0.52646 0.54567 0.55384 0.56139 0.57130 0.57467 0.60260 0.61936 0.63369 0.66164 0.67196 0.68219 0.70930 0.71627 0.74749 0.75507 0.76841 0.77984 0.82088 0.82467 0.82925 0.85377 0.85913 0.88044 0.91600 0.93963 0.95128 0.98543 0.99490 1.01378 1.04406 1.05516 1.06181 1.06848 1.07591 1.08671 1.10496 1.13543 1.13914 1.16540 1.17097 1.18818 1.19622 1.21175 1.21380 1.25355 1.25638 1.27454 1.29828 1.30513 1.35838 1.37456 1.39255 1.45553 1.47865 1.50054 1.61770 1.67212 1.69235 22.38098 22.44642 22.54665 22.59705 22.60531 22.60666 22.68103 22.68575 22.69242 22.69621 22.69775 22.71319 31.27796 31.45638 31.53941 41.46828 41.54908</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="208">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="208">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="208">-18.82336 -18.74556 -14.14188 -14.07492 -14.01949 -10.03714 -9.93661 -9.92844 -9.90071 -9.89432 -9.89326 -9.89261 -9.88916 -9.88651 -9.88340 -9.88239 -9.88227 -1.09692 -0.98959 -0.88246 -0.85216 -0.79026 -0.70355 -0.70080 -0.69870 -0.67681 -0.64073 -0.60294 -0.59848 -0.54577 -0.53315 -0.52927 -0.51286 -0.49897 -0.47988 -0.45834 -0.45246 -0.42782 -0.41094 -0.40570 -0.40411 -0.39434 -0.38457 -0.38220 -0.37148 -0.36816 -0.36401 -0.36118 -0.35903 -0.35018 -0.34750 -0.34532 -0.30756 -0.29568 -0.28884 -0.28717 -0.28526 -0.25092 -0.25041 -0.24619 -0.24227 -0.23930 -0.21382 -0.20978 -0.12834 0.00521 0.04270 0.06564 0.08279 0.08863 0.09874 0.10503 0.10938 0.11046 0.11287 0.12327 0.13122 0.13506 0.14156 0.14709 0.15618 0.16141 0.16654 0.16703 0.16877 0.19104 0.19338 0.19853 0.20147 0.20375 0.20807 0.21158 0.21590 0.21665 0.21987 0.22626 0.23132 0.23505 0.24223 0.25105 0.26374 0.27191 0.27912 0.28173 0.28689 0.29280 0.29840 0.30222 0.31291 0.32388 0.32589 0.34360 0.35538 0.36373 0.37358 0.39685 0.40403 0.41054 0.42257 0.42993 0.43319 0.43487 0.45263 0.46476 0.47016 0.48486 0.48753 0.49574 0.50859 0.51632 0.52129 0.52442 0.52646 0.54567 0.55384 0.56139 0.57130 0.57467 0.60260 0.61936 0.63369 0.66164 0.67196 0.68219 0.70930 0.71627 0.74749 0.75507 0.76841 0.77984 0.82088 0.82467 0.82925 0.85377 0.85913 0.88044 0.91600 0.93963 0.95128 0.98543 0.99490 1.01378 1.04406 1.05516 1.06181 1.06848 1.07591 1.08671 1.10496 1.13543 1.13914 1.16540 1.17097 1.18818 1.19622 1.21175 1.21380 1.25355 1.25638 1.27454 1.29828 1.30513 1.35838 1.37456 1.39255 1.45553 1.47865 1.50054 1.61770 1.67212 1.69235 22.38098 22.44642 22.54665 22.59705 22.60531 22.60666 22.68103 22.68575 22.69242 22.69621 22.69775 22.71319 31.27796 31.45638 31.53941 41.46828 41.54908</array>
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                            size="208">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="208">1.13246 0.85924 0.97065 0.84391 1.29707 1.04449 1.06316 0.44046 0.21526 0.39208 1.13268 0.85889 0.99156 0.91819 1.04804 1.28608 0.98301 0.21354 0.40514 0.35409 1.15908 0.83115 0.81642 0.73558 0.95788 0.99173 1.18732 0.13260 0.13931 0.49000 1.15943 0.83072 0.84617 0.72765 0.97693 0.91583 1.11561 0.11888 0.07243 0.42235 1.16059 0.82951 0.96993 0.86311 1.03472 0.84712 0.77702 0.08420 0.13699 0.23105 1.17430 0.81406 0.72129 0.58299 0.88105 0.87747 0.87221 0.07810 0.05278 0.08391 1.17428 0.81408 0.71897 0.59337 0.87660 0.85884 0.89800 0.06827 0.00304 0.15819 1.17429 0.81416 0.72086 0.57274 0.89989 0.87265 0.85797 0.11109 0.04617 0.01982 1.17429 0.81415 0.72081 0.57040 0.86177 0.90352 0.86644 0.01116 0.12143 0.03652 1.17429 0.81406 0.72676 0.59048 0.78337 0.93014 0.90488 -0.02124 0.12042 0.04035 1.17426 0.81416 0.72130 0.64211 0.87133 0.89844 0.90648 0.09360 0.18097 0.18244 1.17425 0.81416 0.72063 0.64105 0.90536 0.87545 0.89713 0.20238 0.09398 0.17193 1.17426 0.81416 0.72166 0.64047 0.87407 0.91277 0.88853 0.11328 0.21245 0.13245 1.17425 0.81416 0.72060 0.64353 0.90715 0.88459 0.88615 0.22683 0.14083 0.10845 1.17426 0.81417 0.72200 0.63591 0.88448 0.87722 0.91455 0.14800 0.09633 0.21471 1.17440 0.81442 0.79468 0.10064 0.85870 0.87628 0.79624 0.07047 0.06586 0.15289 1.17417 0.81438 0.73430 0.69494 0.81860 0.94038 0.96322 0.09517 0.19919 0.20703 0.52190 0.23417 0.52212 0.24984 0.52397 0.26976 0.52409 0.26793 0.51787 0.21536 0.51913 0.27762 0.51951 0.26588 0.52042 0.26804 0.51915 0.27334 0.51960 0.26681 0.51932 0.27526 0.51877 0.26729 0.52339 0.27705 0.52020 0.27536 0.51998 0.27441 0.49450 0.17880 0.50350 0.21419 0.51032 0.23761 0.51022 0.23689</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.6818 -0.4631 0.0200</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.7446</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-98.4742 -110.5328 -99.2119</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.0738 -1.0539 0.3471</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.2654 -7.7932 3.5277 -6.0738 -1.0539 0.3471</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-29.0241 -10.0836 -0.7721 21.0399 45.7775 1.1704 -9.8641 -0.5880 -1.5605 -0.2575</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4547.8860 -975.4790 -551.3549 -215.4770 -4.1915 20.5105 -5.4025 8.5027 2.2498 -1000.2435 -822.6187 -243.4236 10.9723 -4.2353 11.3885</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.995269"
                                 y3="2.118849"
                                 z3="0.042615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.300156"
                                 y3="-1.866133"
                                 z3="0.043164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.910332"
                                 y3="0.07599"
                                 z3="-0.361049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.24946"
                                 y3="0.118341"
                                 z3="0.035801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.176555"
                                 y3="-1.263585"
                                 z3="-0.08823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.136911"
                                 y3="0.812457"
                                 z3="0.916833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.339268"
                                 y3="-0.282463"
                                 z3="-1.37003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.411003"
                                 y3="0.615686"
                                 z3="-0.19552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.248278"
                                 y3="-1.461646"
                                 z3="0.692208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.454106"
                                 y3="0.631268"
                                 z3="-0.475494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.510047"
                                 y3="1.505808"
                                 z3="0.702652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.347733"
                                 y3="-0.569638"
                                 z3="1.591198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.715344"
                                 y3="0.412647"
                                 z3="-1.569524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.563904"
                                 y3="-1.662609"
                                 z3="-0.688496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.621412"
                                 y3="-0.764502"
                                 z3="0.486476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.991851"
                                 y3="0.863794"
                                 z3="-0.092057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.517782"
                                 y3="0.814903"
                                 z3="0.302139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.487667"
                                 y3="1.451805"
                                 z3="1.544793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.842378"
                                 y3="-0.419115"
                                 z3="-2.350879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.390343"
                                 y3="1.110208"
                                 z3="-0.348034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.399347"
                                 y3="-2.446145"
                                 z3="1.176622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.354903"
                                 y3="1.627869"
                                 z3="-0.947338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.996852"
                                 y3="1.67551"
                                 z3="1.683404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.366499"
                                 y3="2.500343"
                                 z3="0.234493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.372612"
                                 y3="-1.064787"
                                 z3="1.770459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.822029"
                                 y3="-0.429073"
                                 z3="2.58243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.579364"
                                 y3="1.388898"
                                 z3="-2.076331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.350134"
                                 y3="-0.211788"
                                 z3="-2.229113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.201757"
                                 y3="-2.290512"
                                 z3="-1.341391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.611671"
                                 y3="-2.219208"
                                 z3="-0.564322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.280437"
                                 y3="-1.40029"
                                 z3="-0.138551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.12774"
                                 y3="-0.630385"
                                 z3="1.463335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.071104"
                                 y3="-0.934084"
                                 z3="-0.426345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.294208"
                                 y3="1.889359"
                                 z3="0.358935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.953614"
                                 y3="0.455672"
                                 z3="1.250508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.239305"
                                 y3="0.606757"
                                 z3="-0.50666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a33" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 19 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">218.14729999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H19N3O2/c1-15(14-17)12(16)13-11-9-3-7-2-8(5-9)6-10(11)4-7/h7-11,13H,2-6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,11,13,12,14,8,9,6,7,10,16,3,5,4,1,2/E:(3,4,5,6)(7,8)(9,10)/CRV:12.3,14.2,16.1,17.1/rA:36O1O1NNN2CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;;;;;s3s6s7;s6s8;s6s9;s7s8;s7s9;s8s9;s1s3s4;s4;s6;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s3;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 4.603540 0.000000 2.348043 3.927612 0.000000 2.361159 2.245474 2.372931 0.000000 3.585166 1.281720 2.646632 1.389395 0.000000 3.504493 6.123711 2.523206 4.527500 4.891430 0.000000 4.345227 6.025631 2.491431 4.815955 4.795651 2.543529 0.000000 5.616404 8.104220 4.358051 6.683011 6.851211 2.539202 2.545237 0.000000 5.590135 6.592940 3.667492 5.757808 5.484261 2.541090 2.543541 2.540729 0.000000 2.912177 5.395277 1.477539 3.773713 4.113653 1.561290 1.555188 2.970164 2.993806 0.000000 4.594490 7.627829 3.856790 5.961683 6.374361 1.553098 2.977356 1.552660 2.978996 2.525815 0.000000 4.560892 5.997997 3.054008 4.901710 4.875574 1.552224 2.975132 2.975641 1.553976 2.551855 2.539284 0.000000 5.263079 7.550552 3.836571 6.184058 6.302258 2.972082 1.554529 1.553401 2.974317 2.521487 2.529809 3.581258 0.000000 5.244203 5.913032 3.041676 5.183133 4.794945 2.980832 1.555556 2.974126 1.554059 2.557126 3.587387 2.537385 2.531543 0.000000 6.329126 8.010078 4.686302 6.942002 6.840448 2.974013 2.981134 1.553805 1.553651 3.592407 2.536961 2.535349 2.536489 2.533870 0.000000 1.262264 3.577577 1.364798 1.467524 2.435011 3.287802 3.747462 5.409538 4.899126 2.486724 4.616365 4.005109 4.954203 4.402482 5.873224 0.000000 2.851438 2.702292 3.741592 1.471318 2.504275 5.688006 6.189135 7.946886 7.149434 5.035683 7.073057 6.163027 7.482182 6.641260 8.293068 2.556973 0.000000 2.977660 6.015551 2.734868 4.245150 4.844237 1.106624 3.497014 3.503381 3.509252 2.180819 2.191378 2.197294 3.967539 3.980634 3.981508 3.028704 5.196572 0.000000 4.496923 5.854140 2.697507 4.767414 4.688767 3.504492 1.107988 3.509163 3.510528 2.184291 3.976242 3.977187 2.193250 2.197816 3.986591 3.844605 6.106769 4.336177 0.000000 6.476574 9.194369 5.400642 7.713477 7.934755 3.503337 3.506148 1.107664 3.504994 3.967316 2.189967 3.979947 2.187294 3.974064 2.191392 6.392077 8.936701 4.350904 4.351813 0.000000 6.437220 6.819420 4.436167 6.307700 5.838577 3.504244 3.505814 3.504431 1.107573 3.997990 3.981814 2.190672 3.976665 2.188735 2.190358 5.643391 7.697132 4.357073 4.356176 4.351585 0.000000 2.596994 5.904127 2.086356 4.029475 4.644326 2.179809 2.190208 3.305978 3.977196 1.107110 2.716985 3.501273 2.726823 3.515100 4.295270 2.612005 5.095603 2.501868 2.529368 4.112410 5.028772 0.000000 5.273521 8.275262 4.690879 6.644982 7.063139 2.189035 3.988070 2.196612 3.374105 3.495260 1.107995 2.787254 3.500802 4.338466 2.788614 5.357080 7.688841 2.522948 5.030374 2.527474 4.195460 3.728669 0.000000 4.382622 7.971637 4.119438 6.103474 6.707961 2.196914 3.372492 2.197233 3.990092 2.766726 1.108547 3.507608 2.781123 4.338921 3.506781 4.666919 7.087920 2.519191 4.186924 2.523442 5.035517 2.490874 1.782425 0.000000 4.327568 5.045836 2.736904 4.186673 4.011338 2.199289 3.377740 3.990099 2.199601 2.815590 3.509530 1.108228 4.338974 2.796968 3.506207 3.574783 5.441062 2.529308 4.197976 5.035949 2.523579 3.825850 3.795187 4.364049 0.000000 5.245411 6.781900 4.047833 5.701314 5.728409 2.187463 3.984532 3.366507 2.195640 3.513750 2.784008 1.107816 4.329576 3.505310 2.782681 4.834259 6.851307 2.528817 5.029648 4.189659 2.525504 4.340821 2.572495 3.793512 1.778830 0.000000 5.094117 7.900334 4.104131 6.328554 6.642199 3.372238 2.197759 2.197028 3.987484 2.766479 2.782305 4.336305 1.108336 3.502704 3.505849 5.010896 7.507068 4.182307 2.522183 2.518795 5.032064 2.505985 3.793686 2.573039 5.068345 5.057927 0.000000 6.258271 8.150278 4.660906 6.985231 6.948908 3.980504 2.187830 2.196342 3.363086 3.488968 3.500161 4.328099 1.108122 2.769295 2.784513 5.853263 8.328592 5.020321 2.519256 2.523523 4.182748 3.741483 4.358267 3.793751 5.058638 5.053045 1.783150 0.000000 6.242833 6.661228 4.030695 6.116780 5.617048 3.982699 2.185628 3.349819 2.196522 3.512956 4.322639 3.505830 2.760958 1.107876 2.772225 5.394148 7.582678 5.027236 2.523709 4.164321 2.530544 4.349696 5.050831 5.046072 3.812058 4.359532 3.771045 2.535334 0.000000 5.097377 4.961829 2.761476 4.553308 3.935801 3.414775 2.220258 4.001113 2.198010 2.856209 4.368615 2.812318 3.516039 1.109942 3.504124 4.062790 6.022282 4.235573 2.546635 5.040849 2.505628 3.874614 5.090205 5.098204 2.615538 3.817276 4.379088 3.781593 1.771241 0.000000 7.197337 8.595151 5.401203 7.683488 7.458415 3.986458 3.378840 2.196206 2.196269 4.345293 3.505327 3.504678 2.789972 2.784026 1.108693 6.668571 9.083499 5.035196 4.204444 2.521619 2.522300 5.023316 3.798376 4.360878 4.362108 3.793517 3.798448 2.578459 2.561295 3.783088 0.000000 6.860610 8.635588 5.404582 7.551259 7.494065 3.365340 3.990562 2.195041 2.194996 4.341246 2.785479 2.783608 3.504428 3.502730 1.108426 6.488544 8.842075 4.194315 5.038498 2.525803 2.523198 5.014514 2.577691 3.796509 3.792626 2.570837 4.359382 3.796586 3.785752 4.358725 1.783847 0.000000 3.224036 3.393513 1.024872 2.463009 2.157734 3.119273 2.669278 4.748090 3.542285 2.186094 4.477985 3.170816 4.178245 2.746405 4.783483 2.047410 3.933095 3.465202 2.762325 5.832038 4.110945 2.978008 5.273452 4.903989 2.631986 4.204519 4.630833 4.828978 3.659074 2.121865 5.379514 5.539955 0.000000 2.331918 3.768748 3.906059 2.081446 3.374931 5.564891 6.280300 7.829428 7.358290 4.982524 6.823718 6.276674 7.418453 6.930444 8.349627 2.560473 1.098938 4.946114 6.249532 8.748046 8.016787 4.836213 7.413468 6.689828 5.700753 6.908503 7.309375 8.339590 7.909487 6.465320 9.197490 8.859910 4.356247 0.000000 3.602355 2.697307 4.369142 2.119775 2.811761 6.110084 6.856560 8.490196 7.473624 5.679203 7.557060 6.393302 8.171129 7.122141 8.695035 3.277359 1.103811 5.539533 6.879590 9.502278 7.905190 5.863865 8.055142 7.667921 5.563346 6.961762 8.287612 9.028039 8.090661 6.435913 9.520598 9.148541 4.451645 1.812506 0.000000 3.621035 2.701756 4.363820 2.119505 2.815706 6.536419 6.694306 8.655907 7.859992 5.693549 7.894504 7.012417 8.027690 7.174033 9.021030 3.283889 1.103665 6.141725 6.437424 9.644105 8.396586 5.703686 8.589116 7.872943 6.282750 7.776751 8.012939 8.798598 8.028720 6.497948 9.735977 9.651577 4.444608 1.813155 1.786641 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0429973 0.2663872 0.2446273</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= 205 205 205 205 205 MxSgAt= 36 MxSgA2= 36.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 9870 NPrTT= 49869 LenC2= 9049 LenP2D= 30243.</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= 208 RedAO= T EigKep= 1.29D-03 NBF= 208</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208</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= 204 204 204 204 204 MxSgAt= 36 MxSgA2= 36.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-781.873848519790</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-781.910386793663</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.036538273873</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-781.831537638410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.078849155253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-779.715415371731</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.116122266679</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-779.715313649243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000101722488</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-779.858791880532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.143478231289</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-779.752579209634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.106212670898</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-771.618660343059</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">8.133918866575</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-781.849759250645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-10.231098907587</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-781.613370705257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.236388545388</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-781.892845360218</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.279474654961</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-782.166428211407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.273582851189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-782.262204192457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.095775981050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-782.324248241358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.062044048901</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-782.330599122838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006350881480</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-782.333710569852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003111447014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-782.333729929712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019359859</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-782.333734493150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004563439</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-782.333734876220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000383070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-782.333734882103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005883</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-782.333734883740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001637</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-782.333734883832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-782.333734883827</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</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">-782.333734884</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">23</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.792941863016e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.433209333403e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.567183976277e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=240953186.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      150910 IEndB=      150910 NGot=   939524096 MDV=   703135471</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   703135471 LenY=   703091766</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=  21736 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">6.61690348e-01 -1.82214482e-01 7.85777641e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="36">8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005726096 0.044360041 0.001872785</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030351116 -0.010154061 0.003005516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023694960 -0.003746214 0.002407585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022060908 -0.025880954 0.000936921</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.039125887 0.030706915 -0.002572405</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007574118 -0.002025001 0.003304294</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003034737 -0.003188307 0.002394044</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001925158 -0.001415305 0.001259494</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000207639 0.001746192 -0.000321258</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006772837 0.012261185 -0.004515848</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000238125 0.002373766 -0.000986220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001954787 -0.000793147 0.000670164</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000349262 0.002639203 -0.000132618</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000934355 -0.000968458 -0.001177702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002522644 -0.001482242 0.000599506</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.040448175 -0.038601630 -0.005616277</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001904948 0.001865909 0.000506329</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005592531 0.004160090 0.001197836</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005006083 0.000644186 -0.005502549</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006478805 0.003800480 -0.001420739</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001285369 -0.006791952 0.003078580</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000630864 0.006019374 -0.000963415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003039490 0.000855547 0.006532597</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001485727 0.006943669 -0.002886415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006881581 -0.003791587 0.001911234</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002713526 0.001525453 0.006198360</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001462738 0.006588190 -0.003439907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003676694 -0.004448198 -0.004374657</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003147722 -0.003689069 -0.004804849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007482598 -0.005855505 0.001128628</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004741094 -0.004293705 -0.004506747</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003581607 0.000932703 0.006517784</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006308775 -0.008097378 -0.000944231</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006624168 0.002782738 -0.000660984</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006442394 -0.002704448 0.003948865</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007169713 -0.002278483 -0.002643701</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.044360041</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010502428</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">-782.346580512368</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-782.346614590950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034078582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-782.346609188632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005402318</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-782.346615255252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006066620</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-782.346615398731</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000143479</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-782.346615488612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000089881</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-782.346615491879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-782.346615492638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000759</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-782.346615492666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-782.346615492678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</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">-782.346615493</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.785680973974e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.421564343459e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.561707930419e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=240953186.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      150910 IEndB=      150910 NGot=   939524096 MDV=   703135471</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   703135471 LenY=   703091766</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=  21736 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="208">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208</array>
                     <array dataType="xsd:string" dictRef="x:label" size="208">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="208">-18.797607 -18.753582 -14.127588 -14.086598 -14.033612 -10.044412 -9.941973 -9.939441 -9.910527 -9.902623 -9.902126 -9.901885 -9.898106 -9.895585 -9.891802 -9.891289 -9.890726 -1.061464 -0.979145 -0.888398 -0.858186 -0.789521 -0.706045 -0.700694 -0.697799 -0.690894 -0.635625 -0.604040 -0.596732 -0.549072 -0.534289 -0.529954 -0.515432 -0.494268 -0.473421 -0.455465 -0.450575 -0.429755 -0.414003 -0.408575 -0.404949 -0.387148 -0.383554 -0.373403 -0.372842 -0.365175 -0.361885 -0.358983 -0.351503 -0.350574 -0.348458 -0.344615 -0.309669 -0.297494 -0.293743 -0.292885 -0.288989 -0.254810 -0.252914 -0.250192 -0.247318 -0.238558 -0.221695 -0.202888 -0.117887 -0.007684 0.056816 0.071066 0.074766 0.091849 0.097283 0.099420 0.102480 0.105572 0.115035 0.115666 0.127260 0.128695 0.133572 0.137025 0.144835 0.151319 0.154362 0.156660 0.163655 0.179571 0.183829 0.187676 0.192139 0.194736 0.198065 0.201547 0.206338 0.209848 0.211581 0.217002 0.221275 0.223563 0.227345 0.238347 0.255129 0.262780 0.268737 0.271803 0.280698 0.289159 0.291563 0.295620 0.305212 0.316143 0.324065 0.338364 0.348018 0.354991 0.363154 0.387010 0.392338 0.405629 0.416436 0.421323 0.430598 0.439685 0.444773 0.452942 0.460715 0.473743 0.476791 0.485022 0.493226 0.501986 0.504453 0.509110 0.517429 0.534315 0.545896 0.556608 0.561919 0.584601 0.597412 0.612325 0.627771 0.670132 0.679841 0.693473 0.706623 0.727188 0.749869 0.755144 0.758861 0.772218 0.809057 0.820777 0.838122 0.851599 0.860944 0.873267 0.911221 0.940697 0.948353 0.974857 0.987000 1.005326 1.032462 1.045608 1.051079 1.060697 1.070690 1.073294 1.090564 1.122483 1.139202 1.150830 1.167661 1.173336 1.186974 1.190360 1.193633 1.235911 1.241381 1.251498 1.282731 1.300341 1.346765 1.364871 1.385288 1.446150 1.472231 1.494111 1.595606 1.680192 1.686955 22.364278 22.439259 22.537755 22.586287 22.595565 22.598843 22.667086 22.671707 22.677885 22.683234 22.686352 22.701435 31.299855 31.446370 31.520263 41.492117 41.540835</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="208">29.116891 29.117587 22.048972 22.044053 22.044296 15.959004 15.958845 15.956769 15.958184 15.959143 15.958089 15.959159 15.957281 15.957325 15.957286 15.957283 15.957492 2.443683 2.422754 2.405589 1.988616 1.332235 1.496330 1.400525 1.404756 1.869582 1.836816 1.427449 1.660719 1.421930 1.442542 1.309583 1.474331 1.520260 1.416688 1.923340 1.309110 1.416083 1.198849 1.195115 1.037398 1.577628 1.383469 1.187043 1.515388 1.168901 1.718082 1.358971 1.181367 1.315501 1.178376 1.811903 1.386962 1.327296 1.296416 1.316717 1.265623 1.423661 1.963673 1.461766 1.420225 2.394031 1.858200 2.550908 2.501956 2.355740 1.381966 2.073497 1.414833 1.509563 1.223224 1.263557 1.187201 1.369260 1.514920 1.511521 1.543966 1.455971 0.974427 1.411348 1.465115 1.524352 1.647172 1.423891 0.989013 1.354412 1.339202 1.406753 1.417162 1.174777 1.500525 1.680705 1.437932 1.613335 1.387275 1.599086 1.533206 1.421003 1.715480 1.658433 1.665558 1.585819 1.538895 1.761133 1.263085 1.766406 1.116961 1.454600 1.685280 1.902408 1.846358 2.000439 1.786462 1.976718 1.847066 1.978064 1.846619 2.116736 1.942739 2.082154 2.348906 2.574891 2.355554 2.461000 2.321900 2.321873 2.244343 2.387121 2.535804 2.786623 2.198077 2.161470 2.384203 2.388070 2.165987 2.225374 2.205440 2.297595 2.114739 2.145650 2.198490 1.564363 2.140498 1.590506 2.103431 2.449640 2.082111 2.277918 1.949063 1.949556 2.857235 2.191226 2.480113 2.965379 2.552156 2.611147 3.033265 3.072412 2.891157 2.842916 2.924928 3.054908 2.964366 3.051158 2.762865 2.993971 2.983362 2.935970 3.015868 2.919579 2.927711 2.821481 2.818954 2.965371 3.030785 2.756182 2.859982 2.783106 2.874552 2.784318 2.987107 2.979127 2.923444 2.904226 3.912146 3.200759 3.004703 3.126987 3.745513 5.097972 4.969946 57.397087 57.424170 57.393827 57.417514 57.415238 57.417528 57.386513 57.371540 57.400878 57.383334 57.384455 57.390367 80.086611 80.063929 80.073428 105.844851 105.844801</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.785680973974D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4296S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-31T13:30:34.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.258785 -0.191230 -0.441065 -0.186015 0.065762 -0.138149 -0.163630 -0.089637 -0.080498 -0.063528 -0.485092 -0.496323 -0.484094 -0.506541 -0.481642 0.295425 -0.641379 0.243937 0.228043 0.206277 0.207976 0.266762 0.203249 0.214609 0.211546 0.207501 0.213592 0.205419 0.213935 0.199555 0.204439 0.205614 0.326698 0.282304 0.252070 0.252895</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="59">-10.04441 -9.94197 -9.93944 -9.91053 -9.90262 -9.90213 -9.90189 -9.89811 -9.89558 -9.89180 -9.89129 -9.89073 -1.06146 -0.97915 -0.88840 -0.85819 -0.78952 -0.70605 -0.70069 -0.69780 -0.69089 -0.63562 -0.60404 -0.59673 -0.54907 -0.53429 -0.52995 -0.51543 -0.49427 -0.47342 -0.45547 -0.45057 -0.42975 -0.41400 -0.40857 -0.40495 -0.38715 -0.38355 -0.37340 -0.37284 -0.36518 -0.36188 -0.35898 -0.35150 -0.35057 -0.34846 -0.34462 -0.30967 -0.29749 -0.29374 -0.29288 -0.28899 -0.25481 -0.25291 -0.25019 -0.24732 -0.23856 -0.22169 -0.20289</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="144">-0.11789 -0.00768 0.05682 0.07107 0.07477 0.09185 0.09728 0.09942 0.10248 0.10557 0.11504 0.11567 0.12726 0.12869 0.13357 0.13702 0.14484 0.15132 0.15436 0.15666 0.16365 0.17957 0.18383 0.18768 0.19214 0.19474 0.19806 0.20155 0.20634 0.20985 0.21158 0.21700 0.22128 0.22356 0.22735 0.23835 0.25513 0.26278 0.26874 0.27180 0.28070 0.28916 0.29156 0.29562 0.30521 0.31614 0.32406 0.33836 0.34802 0.35499 0.36315 0.38701 0.39234 0.40563 0.41644 0.42132 0.43060 0.43968 0.44477 0.45294 0.46071 0.47374 0.47679 0.48502 0.49323 0.50199 0.50445 0.50911 0.51743 0.53432 0.54590 0.55661 0.56192 0.58460 0.59741 0.61233 0.62777 0.67013 0.67984 0.69347 0.70662 0.72719 0.74987 0.75514 0.75886 0.77222 0.80906 0.82078 0.83812 0.85160 0.86094 0.87327 0.91122 0.94070 0.94835 0.97486 0.98700 1.00533 1.03246 1.04561 1.05108 1.06070 1.07069 1.07329 1.09056 1.12248 1.13920 1.15083 1.16766 1.17334 1.18697 1.19036 1.19363 1.23591 1.24138 1.25150 1.28273 1.30034 1.34677 1.36487 1.38529 1.44615 1.47223 1.49411 1.59561 1.68019 1.68695 22.36428 22.43926 22.53776 22.58629 22.59557 22.59884 22.66709 22.67171 22.67788 22.68323 22.68635 22.70143 31.29985 31.44637 31.52026 41.49212 41.54083</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="208">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="208">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="208">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="208">1.13252 0.85919 0.97361 0.85579 1.29171 1.02178 1.06684 0.44714 0.22552 0.39851 1.13273 0.85887 0.99069 0.93184 1.03867 1.26066 0.99380 0.25657 0.41368 0.37288 1.15911 0.83113 0.81913 0.73927 0.96056 1.00069 1.16564 0.13640 0.14808 0.46810 1.15943 0.83073 0.84804 0.71730 0.97943 0.91971 1.11142 0.16244 0.02864 0.40537 1.16040 0.82972 0.95124 0.84718 1.05583 0.85989 0.79523 0.12478 0.10107 0.24344 1.17433 0.81408 0.72032 0.59713 0.87533 0.87720 0.86015 0.08114 0.06103 0.07587 1.17432 0.81409 0.71786 0.60766 0.87002 0.85200 0.89356 0.07342 0.00652 0.15639 1.17433 0.81417 0.71992 0.58477 0.89537 0.86402 0.85032 0.11677 0.04562 0.02282 1.17433 0.81417 0.71987 0.58436 0.85325 0.89734 0.85861 0.01337 0.12281 0.04199 1.17437 0.81405 0.72759 0.60994 0.76080 0.91971 0.90405 -0.01235 0.11140 0.04324 1.17430 0.81418 0.72021 0.65500 0.86223 0.89153 0.90350 0.08953 0.17493 0.18474 1.17429 0.81419 0.71952 0.65535 0.90226 0.86536 0.89152 0.19395 0.08817 0.16979 1.17430 0.81417 0.72047 0.65319 0.86474 0.90858 0.88209 0.11039 0.20898 0.13104 1.17429 0.81418 0.71909 0.65879 0.90289 0.87572 0.87793 0.22631 0.14036 0.10435 1.17430 0.81420 0.72082 0.64948 0.87616 0.87070 0.90797 0.14283 0.10180 0.20505 1.17447 0.81441 0.79654 0.12194 0.84121 0.86696 0.79147 0.07108 0.05553 0.15642 1.17421 0.81440 0.73470 0.70140 0.80860 0.93833 0.95600 0.09196 0.20040 0.20833 0.51749 0.24149 0.51743 0.26100 0.51881 0.28068 0.51891 0.27807 0.51451 0.22303 0.51419 0.28510 0.51451 0.27814 0.51488 0.27537 0.51443 0.28325 0.51473 0.27799 0.51455 0.28440 0.51414 0.27708 0.51735 0.28399 0.51503 0.28608 0.51495 0.28538 0.48267 0.17147 0.50124 0.22309 0.50548 0.23996 0.50550 0.23971</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.272617 -0.250407 -0.428115 -0.162520 0.031213 -0.136580 -0.165847 -0.088129 -0.080090 -0.052788 -0.470133 -0.474395 -0.467956 -0.493913 -0.463300 0.309974 -0.628316 0.241019 0.221571 0.200516 0.203014 0.262460 0.200715 0.207351 0.209752 0.202318 0.207282 0.201043 0.208782 0.198660 0.198883 0.199666 0.345865 0.275670 0.254560 0.254789</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.03653040e+00 3.52252151e-02 -6.23549976e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.6346 0.0895 -0.1585</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.6409</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-100.7978 -112.5547 -99.1146</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-7.5937 -1.1645 0.1600</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.3579 -8.3990 5.0411 -7.5937 -1.1645 0.1600</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-23.3819 -8.4501 -0.0301 29.9502 50.1015 3.0268 -9.9054 -1.0817 -2.6315 0.1933</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4500.4582 -1004.8224 -562.8929 -241.0019 1.3477 0.7633 -11.9561 23.7024 -3.3349 -1029.8372 -819.8010 -248.1768 8.9093 1.7118 7.8492</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">-782.3466155</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.446E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.514E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.4965027,-6.2444407,3.747938,-5.6457569,-0.865795,0.1189568</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H19N3O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.0365304 0.0352252 -0.062355</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="-1.99526944"
                        y3="2.11884889"
                        z3="0.04261502">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000033489 0.000050552 0.000032939</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000066146 -0.000016672 -0.000044683</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000004781 0.000038174 -0.000002485</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000125071 0.000035521 -0.000029968</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000008007 0.000098355 -0.000044429</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000032013 -0.000024320 0.000010534</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000027775 0.000027600 0.000007329</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000005538 -0.000007199 0.000019926</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000001174 -0.000028784 -0.000009581</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000084960 -0.000011118 -0.000007702</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000013005 -0.000018852 0.000043745</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000013397 -0.000013134 -0.000010475</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000012358 0.000010474 0.000005204</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000002236 0.000003846 -0.000020757</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000005024 -0.000013719 -0.000000377</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000177713 -0.000113610 -0.000010341</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000012839 0.000034058 -0.000024733</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000010756 -0.000028732 0.000014310</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000021827 0.000035668 0.000003125</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000002630 -0.000018619 0.000040413</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000020313 -0.000017026 -0.000033299</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000007786 0.000007536 0.000034345</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000000757 -0.000034735 0.000031504</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000012329 -0.000019933 0.000052320</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000003650 -0.000023989 -0.000012040</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000016566 -0.000052591 -0.000006271</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000018184 0.000014431 0.000035084</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000004595 0.000026467 0.000013837</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000007941 0.000013619 -0.000013729</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000010362 0.000009371 -0.000037837</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000008466 -0.000009923 0.000002603</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000012947 -0.000042904 0.000001452</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000023764 0.000034597 -0.000015431</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000007524 0.000005696 0.000007353</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000001452 0.000018171 -0.000017970</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000015360 0.000031724 -0.000013915</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.30015616"
                        y3="-1.86613254"
                        z3="0.04316369"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.91033205"
                        y3="0.07599037"
                        z3="-0.36104918"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.24945979"
                        y3="0.11834135"
                        z3="0.03580137"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.17655498"
                        y3="-1.26358514"
                        z3="-0.08822959"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.13691058"
                        y3="0.81245688"
                        z3="0.91683312"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.33926752"
                        y3="-0.28246268"
                        z3="-1.37003014"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.4110034"
                        y3="0.61568613"
                        z3="-0.19552047"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.24827798"
                        y3="-1.46164628"
                        z3="0.69220827"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.45410562"
                        y3="0.63126761"
                        z3="-0.47549419"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.51004667"
                        y3="1.50580841"
                        z3="0.70265195"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.3477335"
                        y3="-0.56963819"
                        z3="1.59119783"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.71534385"
                        y3="0.41264676"
                        z3="-1.56952444"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.56390422"
                        y3="-1.66260877"
                        z3="-0.68849646"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.62141186"
                        y3="-0.76450162"
                        z3="0.48647634"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.99185092"
                        y3="0.86379376"
                        z3="-0.09205658"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.51778238"
                        y3="0.81490333"
                        z3="0.30213943"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.48766727"
                        y3="1.45180543"
                        z3="1.54479324"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.84237791"
                        y3="-0.41911506"
                        z3="-2.35087945"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.39034328"
                        y3="1.11020807"
                        z3="-0.34803397"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.39934687"
                        y3="-2.44614533"
                        z3="1.17662232"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.35490284"
                        y3="1.6278689"
                        z3="-0.94733765"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.99685248"
                        y3="1.67551008"
                        z3="1.68340412"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.36649858"
                        y3="2.50034262"
                        z3="0.23449316"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.37261182"
                        y3="-1.06478666"
                        z3="1.77045928"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.82202887"
                        y3="-0.42907322"
                        z3="2.5824298"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.57936362"
                        y3="1.38889763"
                        z3="-2.07633127"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.35013373"
                        y3="-0.21178801"
                        z3="-2.22911313"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.2017566"
                        y3="-2.29051247"
                        z3="-1.34139093"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.61167082"
                        y3="-2.21920806"
                        z3="-0.56432155"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.28043722"
                        y3="-1.40029014"
                        z3="-0.13855131"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.1277396"
                        y3="-0.63038528"
                        z3="1.46333482"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.07110415"
                        y3="-0.93408408"
                        z3="-0.42634542"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.29420769"
                        y3="1.88935874"
                        z3="0.35893467"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.95361378"
                        y3="0.45567199"
                        z3="1.25050763"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.23930533"
                        y3="0.60675657"
                        z3="-0.50666032"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a33" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">218.14729999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H19N3O2/c1-15(14-17)12(16)13-11-9-3-7-2-8(5-9)6-10(11)4-7/h7-11,13H,2-6H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,11,13,12,14,8,9,6,7,10,16,3,5,4,1,2/E:(3,4,5,6)(7,8)(9,10)/CRV:12.3,14.2,16.1,17.1/rA:36O1O1NNN2CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;;;;;s3s6s7;s6s8;s6s9;s7s8;s7s9;s8s9;s1s3s4;s4;s6;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s3;s17;s17;s17;/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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000064514</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">31-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">102</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H19N3O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.99527"
                        y3="2.11885"
                        z3="0.04262"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.30016"
                        y3="-1.86613"
                        z3="0.04316"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.91033"
                        y3="0.07599"
                        z3="-0.36105"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.24946"
                        y3="0.11834"
                        z3="0.0358"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.17656"
                        y3="-1.26359"
                        z3="-0.08823"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.13691"
                        y3="0.81246"
                        z3="0.91683"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.33927"
                        y3="-0.28246"
                        z3="-1.37003"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.4110"
                        y3="0.61569"
                        z3="-0.19552"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.24828"
                        y3="-1.46165"
                        z3="0.69221"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.45411"
                        y3="0.63127"
                        z3="-0.47549"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.51005"
                        y3="1.50581"
                        z3="0.70265"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.34773"
                        y3="-0.56964"
                        z3="1.5912"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.71534"
                        y3="0.41265"
                        z3="-1.56952"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.5639"
                        y3="-1.66261"
                        z3="-0.6885"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.62141"
                        y3="-0.7645"
                        z3="0.48648"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.99185"
                        y3="0.86379"
                        z3="-0.09206"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.51778"
                        y3="0.8149"
                        z3="0.30214"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.48767"
                        y3="1.45181"
                        z3="1.54479"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.84238"
                        y3="-0.41912"
                        z3="-2.35088"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.39034"
                        y3="1.11021"
                        z3="-0.34803"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.39935"
                        y3="-2.44615"
                        z3="1.17662"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.3549"
                        y3="1.62787"
                        z3="-0.94734"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.99685"
                        y3="1.67551"
                        z3="1.6834"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.3665"
                        y3="2.50034"
                        z3="0.23449"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.37261"
                        y3="-1.06479"
                        z3="1.77046"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.82203"
                        y3="-0.42907"
                        z3="2.58243"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.57936"
                        y3="1.3889"
                        z3="-2.07633"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.35013"
                        y3="-0.21179"
                        z3="-2.22911"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.20176"
                        y3="-2.29051"
                        z3="-1.34139"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.61167"
                        y3="-2.21921"
                        z3="-0.56432"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.28044"
                        y3="-1.40029"
                        z3="-0.13855"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.12774"
                        y3="-0.63039"
                        z3="1.46334"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.0711"
                        y3="-0.93408"
                        z3="-0.42635"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.29421"
                        y3="1.88936"
                        z3="0.35894"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.95361"
                        y3="0.45567"
                        z3="1.25051"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.2393"
                        y3="0.60676"
                        z3="-0.50666"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a33" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
               </bondArray>
               <formula concise="C 12 H 19 N 3 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">218.14729999999992</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/C12H19N3O2/c1-15(14-17)12(16)13-11-9-3-7-2-8(5-9)6-10(11)4-7/h7-11,13H,2-6H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,11,13,12,14,8,9,6,7,10,16,3,5,4,1,2/E:(3,4,5,6)(7,8)(9,10)/CRV:12.3,14.2,16.1,17.1/rA:36O1O1NNN2CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;;;;;s3s6s7;s6s8;s6s9;s7s8;s7s9;s8s9;s1s3s4;s4;s6;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s3;s17;s17;s17;/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-7011.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=000064514-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">000064514</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000187 0.000057 0.148048 0.028036</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">-1.416725e-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">1298.9417282500</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">208</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">484</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">208</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">64</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">64</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.995269"
                                 y3="2.118849"
                                 z3="0.042615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.300156"
                                 y3="-1.866133"
                                 z3="0.043164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.910332"
                                 y3="0.07599"
                                 z3="-0.361049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.24946"
                                 y3="0.118341"
                                 z3="0.035801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.176555"
                                 y3="-1.263585"
                                 z3="-0.08823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.136911"
                                 y3="0.812457"
                                 z3="0.916833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.339268"
                                 y3="-0.282463"
                                 z3="-1.37003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.411003"
                                 y3="0.615686"
                                 z3="-0.19552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.248278"
                                 y3="-1.461646"
                                 z3="0.692208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.454106"
                                 y3="0.631268"
                                 z3="-0.475494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.510047"
                                 y3="1.505808"
                                 z3="0.702652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.347733"
                                 y3="-0.569638"
                                 z3="1.591198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.715344"
                                 y3="0.412647"
                                 z3="-1.569524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.563904"
                                 y3="-1.662609"
                                 z3="-0.688496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.621412"
                                 y3="-0.764502"
                                 z3="0.486476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.991851"
                                 y3="0.863794"
                                 z3="-0.092057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.517782"
                                 y3="0.814903"
                                 z3="0.302139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.487667"
                                 y3="1.451805"
                                 z3="1.544793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.842378"
                                 y3="-0.419115"
                                 z3="-2.350879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.390343"
                                 y3="1.110208"
                                 z3="-0.348034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.399347"
                                 y3="-2.446145"
                                 z3="1.176622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.354903"
                                 y3="1.627869"
                                 z3="-0.947338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.996852"
                                 y3="1.67551"
                                 z3="1.683404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.366499"
                                 y3="2.500343"
                                 z3="0.234493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.372612"
                                 y3="-1.064787"
                                 z3="1.770459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.822029"
                                 y3="-0.429073"
                                 z3="2.58243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.579364"
                                 y3="1.388898"
                                 z3="-2.076331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.350134"
                                 y3="-0.211788"
                                 z3="-2.229113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.201757"
                                 y3="-2.290512"
                                 z3="-1.341391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.611671"
                                 y3="-2.219208"
                                 z3="-0.564322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.280437"
                                 y3="-1.40029"
                                 z3="-0.138551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.12774"
                                 y3="-0.630385"
                                 z3="1.463335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.071104"
                                 y3="-0.934084"
                                 z3="-0.426345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.294208"
                                 y3="1.889359"
                                 z3="0.358935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.953614"
                                 y3="0.455672"
                                 z3="1.250508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.239305"
                                 y3="0.606757"
                                 z3="-0.50666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a33" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 19 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">218.14729999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H19N3O2/c1-15(14-17)12(16)13-11-9-3-7-2-8(5-9)6-10(11)4-7/h7-11,13H,2-6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,11,13,12,14,8,9,6,7,10,16,3,5,4,1,2/E:(3,4,5,6)(7,8)(9,10)/CRV:12.3,14.2,16.1,17.1/rA:36O1O1NNN2CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;;;;;s3s6s7;s6s8;s6s9;s7s8;s7s9;s8s9;s1s3s4;s4;s6;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s3;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 4.603541 0.000000 2.348043 3.927612 0.000000 2.361159 2.245474 2.372931 0.000000 3.585166 1.281721 2.646631 1.389395 0.000000 3.504493 6.123711 2.523206 4.527501 4.891430 0.000000 4.345228 6.025631 2.491432 4.815956 4.795651 2.543529 0.000000 5.616403 8.104219 4.358051 6.683010 6.851211 2.539201 2.545237 0.000000 5.590135 6.592940 3.667491 5.757808 5.484262 2.541090 2.543540 2.540728 0.000000 2.912177 5.395278 1.477539 3.773714 4.113653 1.561290 1.555188 2.970163 2.993805 0.000000 4.594490 7.627829 3.856790 5.961684 6.374361 1.553097 2.977356 1.552660 2.978996 2.525815 0.000000 4.560892 5.997996 3.054007 4.901710 4.875574 1.552224 2.975132 2.975641 1.553976 2.551854 2.539284 0.000000 5.263078 7.550552 3.836571 6.184058 6.302258 2.972082 1.554529 1.553401 2.974316 2.521486 2.529809 3.581258 0.000000 5.244203 5.913032 3.041676 5.183132 4.794944 2.980831 1.555555 2.974126 1.554058 2.557126 3.587387 2.537385 2.531543 0.000000 6.329126 8.010078 4.686302 6.942003 6.840448 2.974013 2.981134 1.553805 1.553651 3.592407 2.536961 2.535350 2.536489 2.533869 0.000000 1.262264 3.577577 1.364799 1.467525 2.435011 3.287803 3.747462 5.409537 4.899126 2.486724 4.616365 4.005109 4.954203 4.402482 5.873225 0.000000 2.851438 2.702292 3.741591 1.471318 2.504274 5.688006 6.189135 7.946885 7.149433 5.035683 7.073057 6.163026 7.482182 6.641260 8.293068 2.556972 0.000000 2.977660 6.015551 2.734868 4.245150 4.844237 1.106624 3.497013 3.503381 3.509252 2.180818 2.191378 2.197294 3.967539 3.980633 3.981508 3.028703 5.196571 0.000000 4.496923 5.854140 2.697507 4.767414 4.688767 3.504492 1.107988 3.509162 3.510528 2.184291 3.976242 3.977186 2.193250 2.197816 3.986591 3.844605 6.106768 4.336176 0.000000 6.476573 9.194369 5.400642 7.713476 7.934755 3.503336 3.506147 1.107664 3.504993 3.967315 2.189967 3.979947 2.187293 3.974064 2.191392 6.392077 8.936701 4.350904 4.351813 0.000000 6.437219 6.819419 4.436166 6.307700 5.838577 3.504243 3.505813 3.504430 1.107573 3.997990 3.981813 2.190672 3.976665 2.188735 2.190358 5.643391 7.697131 4.357073 4.356176 4.351584 0.000000 2.596994 5.904127 2.086356 4.029475 4.644326 2.179809 2.190208 3.305978 3.977195 1.107110 2.716986 3.501273 2.726823 3.515100 4.295270 2.612005 5.095603 2.501868 2.529368 4.112410 5.028772 0.000000 5.273520 8.275261 4.690878 6.644982 7.063138 2.189035 3.988070 2.196612 3.374104 3.495260 1.107995 2.787254 3.500801 4.338466 2.788614 5.357080 7.688840 2.522948 5.030373 2.527474 4.195459 3.728668 0.000000 4.382622 7.971638 4.119439 6.103475 6.707962 2.196915 3.372493 2.197233 3.990092 2.766725 1.108548 3.507608 2.781123 4.338921 3.506781 4.666920 7.087920 2.519192 4.186923 2.523442 5.035517 2.490874 1.782425 0.000000 4.327568 5.045836 2.736904 4.186674 4.011338 2.199290 3.377740 3.990098 2.199601 2.815590 3.509530 1.108227 4.338973 2.796968 3.506207 3.574783 5.441062 2.529308 4.197976 5.035949 2.523578 3.825850 3.795187 4.364050 0.000000 5.245410 6.781900 4.047833 5.701314 5.728410 2.187464 3.984532 3.366506 2.195640 3.513750 2.784008 1.107816 4.329576 3.505310 2.782681 4.834260 6.851307 2.528817 5.029647 4.189659 2.525504 4.340821 2.572494 3.793512 1.778831 0.000000 5.094117 7.900334 4.104132 6.328555 6.642200 3.372237 2.197759 2.197028 3.987484 2.766479 2.782305 4.336306 1.108337 3.502705 3.505849 5.010897 7.507068 4.182307 2.522183 2.518794 5.032064 2.505985 3.793686 2.573039 5.068345 5.057927 0.000000 6.258271 8.150278 4.660907 6.985232 6.948908 3.980504 2.187830 2.196342 3.363086 3.488968 3.500161 4.328099 1.108122 2.769296 2.784512 5.853263 8.328591 5.020321 2.519256 2.523523 4.182748 3.741483 4.358267 3.793751 5.058638 5.053045 1.783150 0.000000 6.242833 6.661228 4.030695 6.116780 5.617048 3.982699 2.185628 3.349818 2.196522 3.512956 4.322638 3.505830 2.760957 1.107877 2.772224 5.394148 7.582677 5.027236 2.523708 4.164320 2.530544 4.349696 5.050831 5.046072 3.812058 4.359532 3.771045 2.535333 0.000000 5.097377 4.961829 2.761475 4.553308 3.935802 3.414775 2.220258 4.001112 2.198011 2.856209 4.368615 2.812318 3.516039 1.109941 3.504124 4.062790 6.022281 4.235573 2.546634 5.040848 2.505628 3.874614 5.090205 5.098204 2.615538 3.817276 4.379088 3.781593 1.771241 0.000000 7.197336 8.595150 5.401203 7.683488 7.458415 3.986457 3.378839 2.196206 2.196268 4.345293 3.505326 3.504678 2.789971 2.784026 1.108693 6.668571 9.083499 5.035196 4.204444 2.521619 2.522299 5.023316 3.798375 4.360878 4.362107 3.793517 3.798448 2.578459 2.561295 3.783088 0.000000 6.860610 8.635589 5.404583 7.551260 7.494066 3.365340 3.990562 2.195041 2.194996 4.341246 2.785478 2.783609 3.504427 3.502730 1.108426 6.488544 8.842075 4.194315 5.038498 2.525803 2.523199 5.014514 2.577691 3.796509 3.792627 2.570837 4.359382 3.796586 3.785752 4.358726 1.783847 0.000000 3.224035 3.393513 1.024871 2.463009 2.157734 3.119273 2.669278 4.748089 3.542284 2.186094 4.477985 3.170816 4.178245 2.746405 4.783483 2.047410 3.933095 3.465201 2.762325 5.832038 4.110944 2.978008 5.273451 4.903989 2.631985 4.204519 4.630833 4.828978 3.659074 2.121865 5.379513 5.539955 0.000000 2.331919 3.768749 3.906060 2.081446 3.374931 5.564892 6.280301 7.829428 7.358290 4.982525 6.823719 6.276674 7.418453 6.930445 8.349628 2.560474 1.098939 4.946114 6.249533 8.748046 8.016788 4.836213 7.413468 6.689828 5.700753 6.908503 7.309376 8.339591 7.909487 6.465321 9.197490 8.859911 4.356248 0.000000 3.602356 2.697307 4.369142 2.119775 2.811762 6.110084 6.856561 8.490195 7.473624 5.679204 7.557061 6.393302 8.171129 7.122141 8.695035 3.277359 1.103812 5.539533 6.879590 9.502278 7.905190 5.863866 8.055142 7.667922 5.563347 6.961762 8.287613 9.028039 8.090661 6.435914 9.520598 9.148541 4.451645 1.812506 0.000000 3.621035 2.701757 4.363820 2.119504 2.815706 6.536419 6.694307 8.655906 7.859992 5.693549 7.894503 7.012416 8.027690 7.174032 9.021030 3.283888 1.103665 6.141724 6.437424 9.644104 8.396586 5.703686 8.589115 7.872943 6.282750 7.776751 8.012939 8.798598 8.028720 6.497948 9.735976 9.651577 4.444608 1.813155 1.786641 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H19N3O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.991782"
                                 y3="-2.108513"
                                 z3="0.055016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.287988"
                                 y3="1.879963"
                                 z3="-0.054908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.898231"
                                 y3="-0.055988"
                                 z3="0.378422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.241534"
                                 y3="-0.10577"
                                 z3="0.007943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.164348"
                                 y3="1.279351"
                                 z3="0.084756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.133715"
                                 y3="-0.840008"
                                 z3="-0.895578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.362741"
                                 y3="0.330467"
                                 z3="1.350991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.419931"
                                 y3="-0.611739"
                                 z3="0.185465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.252287"
                                 y3="1.43756"
                                 z3="-0.759139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.466153"
                                 y3="-0.610528"
                                 z3="0.497018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.507561"
                                 y3="-1.529221"
                                 z3="-0.672767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.340316"
                                 y3="0.518166"
                                 z3="-1.61813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.739367"
                                 y3="-0.361003"
                                 z3="1.559153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.583074"
                                 y3="1.686418"
                                 z3="0.621195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.626033"
                                 y3="0.744274"
                                 z3="-0.544644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.984238"
                                 y3="-0.849661"
                                 z3="0.147454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.51411"
                                 y3="-0.807696"
                                 z3="-0.221461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.476456"
                                 y3="-1.498427"
                                 z3="-1.494839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.876609"
                                 y3="0.501173"
                                 z3="2.331896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.399774"
                                 y3="-1.103318"
                                 z3="0.344136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.400306"
                                 y3="2.404882"
                                 z3="-1.277884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.369837"
                                 y3="-1.590496"
                                 z3="1.003059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.983539"
                                 y3="-1.73293"
                                 z3="-1.652359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.366869"
                                 y3="-2.507136"
                                 z3="-0.170009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.364408"
                                 y3="1.009463"
                                 z3="-1.803596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.803736"
                                 y3="0.343257"
                                 z3="-2.609041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.606692"
                                 y3="-1.319369"
                                 z3="2.099841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.382477"
                                 y3="0.283607"
                                 z3="2.190676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.229184"
                                 y3="2.334262"
                                 z3="1.24588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.630771"
                                 y3="2.240921"
                                 z3="0.488478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.293033"
                                 y3="1.399012"
                                 z3="0.051702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.12165"
                                 y3="0.576211"
                                 z3="-1.521745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.056131"
                                 y3="0.956106"
                                 z3="0.411482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.293459"
                                 y3="-1.884008"
                                 z3="-0.244529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.959235"
                                 y3="-0.479378"
                                 z3="-1.176694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.226538"
                                 y3="-0.570743"
                                 z3="0.587474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a33" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 19 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">218.14729999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H19N3O2/c1-15(14-17)12(16)13-11-9-3-7-2-8(5-9)6-10(11)4-7/h7-11,13H,2-6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,11,13,12,14,8,9,6,7,10,16,3,5,4,1,2/E:(3,4,5,6)(7,8)(9,10)/CRV:12.3,14.2,16.1,17.1/rA:36O1O1NNN2CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;;;;;s3s6s7;s6s8;s6s9;s7s8;s7s9;s8s9;s1s3s4;s4;s6;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s3;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0429973 0.2663872 0.2446273</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= 9870 NPrTT= 49869 LenC2= 9049 LenP2D= 30243.</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= 208 RedAO= T EigKep= 1.29D-03 NBF= 208</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208</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= 203 204 204 204 204 MxSgAt= 36 MxSgA2= 36.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-781.893759752042</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-781.967466074782</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.073706322740</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-782.006940762299</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039474687517</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-781.237252544371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.769688217928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-782.295312338297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.058059793926</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-782.316942115394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021629777097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-782.339549798661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022607683267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-782.344726741067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005176942406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-782.346036399413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001309658345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-782.346059976669</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023577256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-782.346497083620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000437106951</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-782.346496971876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000111744</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-782.346496465545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000506331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-782.346497734494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001268949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-782.346497833102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000098608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-782.346497839371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-782.346497839752</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000381</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-782.346497839861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-782.346497839850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000011</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">-782.346497840</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.785687422909e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.421564972619e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.561708004238e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=240953534.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      151258 IEndB=      151258 NGot=   939524096 MDV=   703135123</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   703135123 LenY=   703091418</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=  21736 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    36.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     37 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523524 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=240812834.</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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 0 Test12= 9.22D-15 1.00D-09 XBig12= 2.87D+02 9.73D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 108 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 1 Test12= 9.22D-15 1.00D-09 XBig12= 1.96D+02 3.72D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 2 Test12= 9.22D-15 1.00D-09 XBig12= 6.09D-01 8.32D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 3 Test12= 9.22D-15 1.00D-09 XBig12= 2.64D-04 2.10D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">65 vectors produced by pass 4 Test12= 9.22D-15 1.00D-09 XBig12= 4.85D-08 3.65D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 9.22D-15 1.00D-09 XBig12= 6.05D-12 3.37D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 9.22D-15 1.00D-09 XBig12= 1.17D-15 2.93D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.24D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 505 with 111 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 149.57 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">182.892 -6.283 149.680 4.053 0.942 116.132</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">273.100 -29.598 328.914 9.021 3.476 192.979</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">PT2689.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-31T13:42:08.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="64">-18.79761 -18.75358 -14.12759 -14.08659 -14.03362 -10.04441 -9.94197 -9.93944 -9.91051 -9.90261 -9.90213 -9.90188 -9.89809 -9.89557 -9.89180 -9.89129 -9.89072 -1.06147 -0.97915 -0.88840 -0.85819 -0.78951 -0.70605 -0.70069 -0.69780 -0.69089 -0.63563 -0.60404 -0.59673 -0.54907 -0.53429 -0.52995 -0.51543 -0.49427 -0.47341 -0.45546 -0.45057 -0.42975 -0.41400 -0.40857 -0.40494 -0.38715 -0.38355 -0.37340 -0.37284 -0.36518 -0.36189 -0.35898 -0.35151 -0.35058 -0.34846 -0.34462 -0.30967 -0.29750 -0.29375 -0.29289 -0.28899 -0.25481 -0.25291 -0.25019 -0.24732 -0.23856 -0.22170 -0.20289</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="144">-0.11789 -0.00769 0.05683 0.07107 0.07477 0.09185 0.09729 0.09942 0.10248 0.10557 0.11504 0.11567 0.12726 0.12869 0.13360 0.13703 0.14483 0.15132 0.15436 0.15666 0.16365 0.17957 0.18384 0.18768 0.19214 0.19474 0.19806 0.20155 0.20634 0.20986 0.21159 0.21700 0.22128 0.22356 0.22735 0.23835 0.25513 0.26278 0.26874 0.27180 0.28070 0.28916 0.29156 0.29562 0.30521 0.31614 0.32407 0.33836 0.34802 0.35499 0.36315 0.38703 0.39236 0.40564 0.41645 0.42135 0.43062 0.43971 0.44478 0.45294 0.46072 0.47374 0.47679 0.48506 0.49323 0.50202 0.50446 0.50913 0.51743 0.53432 0.54589 0.55661 0.56192 0.58461 0.59742 0.61233 0.62777 0.67015 0.67987 0.69346 0.70671 0.72719 0.74988 0.75514 0.75886 0.77223 0.80907 0.82077 0.83815 0.85161 0.86099 0.87328 0.91123 0.94072 0.94836 0.97487 0.98703 1.00532 1.03246 1.04561 1.05108 1.06070 1.07069 1.07330 1.09057 1.12249 1.13921 1.15084 1.16766 1.17334 1.18698 1.19036 1.19364 1.23593 1.24138 1.25155 1.28273 1.30035 1.34676 1.36487 1.38529 1.44616 1.47223 1.49411 1.59559 1.68019 1.68696 22.36428 22.43927 22.53776 22.58629 22.59557 22.59885 22.66709 22.67172 22.67789 22.68324 22.68636 22.70144 31.29986 31.44637 31.52026 41.49211 41.54084</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="36">O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="36">-0.272635 -0.250405 -0.428121 -0.162515 0.031207 -0.136820 -0.165225 -0.087884 -0.079747 -0.052949 -0.469987 -0.474369 -0.468292 -0.494127 -0.463478 0.310018 -0.628310 0.241021 0.221507 0.200491 0.202996 0.262486 0.200689 0.207335 0.209735 0.202303 0.207299 0.201028 0.208727 0.198632 0.198855 0.199661 0.345867 0.275663 0.254554 0.254789</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">O O N N N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.272635 -0.250405 -0.082253 -0.162515 0.031207 0.104202 0.056283 0.112607 0.123249 0.209537 -0.061964 -0.062332 -0.059965 -0.086768 -0.064963 0.310018 0.156697</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.03700312e+00 -3.57365312e-02 5.25057930e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.82892019e+02 -6.28295983e+00 1.49679832e+02 4.05309654e+00 9.41638419e-01 1.16131762e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-0.0005 -0.0005 -0.0002 10.0414 13.6640 19.7750 29.2332 57.3335 70.4527</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="102">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
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                  <atom elementType="H"
                        id="a29"
                        x3="2.201757"
                        y3="-2.290512"
                        z3="-1.341391"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.611671"
                        y3="-2.219208"
                        z3="-0.564322"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.280437"
                        y3="-1.40029"
                        z3="-0.138551"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.12774"
                        y3="-0.630385"
                        z3="1.463335"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.071104"
                        y3="-0.934084"
                        z3="-0.426345"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.294208"
                        y3="1.889359"
                        z3="0.358935"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.953614"
                        y3="0.455672"
                        z3="1.250508"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.239305"
                        y3="0.606757"
                        z3="-0.50666"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a33" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">218.14729999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H19N3O2/c1-15(14-17)12(16)13-11-9-3-7-2-8(5-9)6-10(11)4-7/h7-11,13H,2-6H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,11,13,12,14,8,9,6,7,10,16,3,5,4,1,2/E:(3,4,5,6)(7,8)(9,10)/CRV:12.3,14.2,16.1,17.1/rA:36O1O1NNN2CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;;;;;s3s6s7;s6s8;s6s9;s7s8;s7s9;s8s9;s1s3s4;s4;s6;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s3;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
