<?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-KIMIK2075</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000194922</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.61413"
                        y3="-2.3188"
                        z3="-0.02849"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.76538"
                        y3="2.69208"
                        z3="0.58708"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.12719"
                        y3="-0.70734"
                        z3="-0.58988"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.14508"
                        y3="1.19445"
                        z3="0.08868"/>
                  <atom elementType="N"
                        id="a5"
                        x3="6.55773"
                        y3="-0.17077"
                        z3="0.41451"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.46691"
                        y3="0.74011"
                        z3="-0.68646"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.8986"
                        y3="0.88768"
                        z3="-0.12639"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.31968"
                        y3="-1.50581"
                        z3="-0.17287"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.31353"
                        y3="-0.49128"
                        z3="0.41577"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.28321"
                        y3="-0.09957"
                        z3="-0.49303"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.83315"
                        y3="-1.15363"
                        z3="-0.30323"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.46646"
                        y3="1.63184"
                        z3="0.0667"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.58557"
                        y3="-0.59005"
                        z3="0.15769"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.81423"
                        y3="0.16301"
                        z3="-0.36183"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.0931"
                        y3="-0.33813"
                        z3="0.31954"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.32812"
                        y3="0.42309"
                        z3="-0.18959"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.43364"
                        y3="1.03686"
                        z3="-1.76986"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.58726"
                        y3="1.22681"
                        z3="-0.92015"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.93948"
                        y3="1.66492"
                        z3="0.66401"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.02805"
                        y3="-2.29881"
                        z3="0.54931"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.7284"
                        y3="-2.0126"
                        z3="-1.07355"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.2775"
                        y3="-0.50149"
                        z3="1.5208"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.35208"
                        y3="-0.73739"
                        z3="0.13728"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.43577"
                        y3="0.03092"
                        z3="-1.6021"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.69325"
                        y3="-1.6826"
                        z3="-0.04265"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.51809"
                        y3="-0.51924"
                        z3="1.26208"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.54907"
                        y3="1.7287"
                        z3="0.61029"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.69983"
                        y3="1.25162"
                        z3="-0.19595"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.89996"
                        y3="0.03273"
                        z3="-1.45951"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.2309"
                        y3="-1.42399"
                        z3="0.13116"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.00867"
                        y3="-0.2383"
                        z3="1.41846"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.21903"
                        y3="1.51003"
                        z3="0.01469"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.41221"
                        y3="0.31146"
                        z3="-1.29461"/>
                  <atom elementType="H"
                        id="a34"
                        x3="6.52988"
                        y3="-0.10542"
                        z3="1.42721"/>
                  <atom elementType="H"
                        id="a35"
                        x3="7.38179"
                        y3="0.3361"
                        z3="0.10639"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a35" order="S"/>
                  <bond atomRefs2="a5 a34" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
               </bondArray>
               <formula concise="C 11 H 19 N 3 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">206.13659999999993</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/C11H19N3O2/c12-6-2-1-4-8-11(16)14-7-3-5-9(14)10(15)13-8/h8-9,13H,1-7,12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,9,13,7,16,8,10,6,12,11,5,4,3,2,1/CRV:10.3,11.3,15.1,16.1/rA:35O1O1NNNCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s3;s7s8;s4;s1s3s10;s2s4s6;s10;s13;s14;s5s15;s6;s7;s7;s8;s8;s9;s9;s10;s13;s13;s4;s14;s14;s15;s15;s16;s16;s5;s5;/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-9830.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=000194922.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000194922</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">16 16 14 14 14 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="35">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 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="35">0 0 2 2 2 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="35">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="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 13 13 13 14 14 14 15 15 15 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">11 12 6 8 11 10 12 27 16 34 35 7 12 17 9 18 19 9 20 21 22 23 11 13 24 14 25 26 15 28 29 16 30 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.217 1.2183 1.4899 1.4945 1.3985 1.482 1.3921 1.0195 1.4932 1.0152 1.0153 1.5444 1.5373 1.1238 1.5387 1.1042 1.1093 1.5374 1.1115 1.1114 1.1057 1.103 1.547 1.5363 1.1271 1.5319 1.116 1.1087 1.5333 1.1071 1.1087 1.5375 1.1107 1.1067 1.1113 1.1138</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="69">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">6 6 8 10 10 12 16 16 34 3 3 3 7 7 12 6 6 6 9 9 18 3 3 3 9 9 20 7 7 7 8 8 22 4 4 4 11 11 13 1 1 3 2 2 4 10 10 10 14 14 25 13 13 13 15 15 28 14 14 14 16 16 30 5 5 5 15 15 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">3 3 3 4 4 4 5 5 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">8 11 11 12 27 27 34 35 35 7 12 17 12 17 17 9 18 19 18 19 19 9 20 21 20 21 21 8 22 23 22 23 23 11 13 24 13 24 24 3 10 10 4 6 6 14 25 26 25 26 26 15 28 29 28 29 29 16 30 31 30 31 31 15 32 33 32 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="69">110.8055 122.2952 120.7056 122.8518 117.4925 119.3233 110.8175 110.306 107.0279 106.3018 112.5432 108.1962 111.7278 110.5986 107.4495 106.9851 110.2927 111.07 111.1209 111.5261 105.9036 105.6696 110.6783 108.1167 113.0571 111.9307 107.3207 106.3895 110.5877 111.4006 110.8246 111.3925 106.3166 109.7685 110.9469 108.9211 110.0138 107.2947 109.8165 121.2197 123.3773 115.1589 119.9724 123.669 116.3096 112.2932 108.5613 110.4833 110.0603 110.808 104.3128 110.9529 110.4685 109.8782 109.9373 109.6986 105.7758 111.1619 110.3443 110.3751 109.1603 110.2082 105.4319 109.3047 113.2945 107.4184 110.1519 109.8491 106.7264</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="107">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="107">8 8 8 11 11 11 6 6 6 11 11 11 6 6 8 8 12 12 12 27 27 27 10 10 27 27 34 34 34 35 35 35 3 3 3 12 12 12 17 17 17 3 3 7 7 17 17 6 6 6 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 13 13 24 24 4 4 4 11 11 11 24 24 24 10 10 10 25 25 25 26 26 26 13 13 13 28 28 28 29 29 29 14 14 14 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="107">3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 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 15 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="107">6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 10 10 10 10 10 10 12 12 12 12 16 16 16 16 16 16 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="107">7 12 17 7 12 17 9 20 21 9 20 21 1 10 1 10 11 13 24 11 13 24 2 6 2 6 15 32 33 15 32 33 9 18 19 9 18 19 9 18 19 2 4 2 4 2 4 8 22 23 8 22 23 8 22 23 7 22 23 7 22 23 7 22 23 1 3 1 3 1 3 14 25 26 14 25 26 14 25 26 15 28 29 15 28 29 15 28 29 16 30 31 16 30 31 16 30 31 5 32 33 5 32 33 5 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="107">7.5009 130.1172 -111.3142 -144.9205 -22.3042 96.2645 -17.2378 -139.9658 102.7563 135.687 12.959 -104.3189 168.695 -16.7967 18.9165 -166.5752 -34.3837 -156.1862 82.8194 138.9426 17.14 -103.8544 178.3728 -4.0792 5.1635 -177.2885 -60.2324 63.0146 -179.3733 -178.5748 -55.3279 62.2842 5.3146 -115.6594 127.2407 -117.815 121.211 4.1111 122.5399 1.5659 -115.5339 -149.334 33.2183 -29.8234 152.7288 91.6605 -85.7872 -15.6247 104.7947 -137.2004 104.8222 -134.7584 -16.7535 -137.2639 -16.8445 101.1604 19.9096 -100.3568 141.4905 141.1074 20.841 -97.3117 -97.5479 142.1857 24.033 -141.3008 44.3237 -18.9422 166.6822 100.4834 -73.8921 -76.6208 161.4596 47.6428 161.7202 39.8006 -74.0162 43.844 -78.0755 168.1077 179.2959 57.1098 -59.2201 -59.642 178.1718 61.8419 55.2125 -66.9736 176.6965 -179.5072 59.2345 -56.898 -57.0123 -178.2706 65.5969 58.9036 -62.3547 -178.4872 -175.4 59.5083 -57.7761 -53.4507 -178.5424 64.1732 61.8946 -63.1972 179.5184</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="107">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">210</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">210</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">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 9045 NPrTT= 45543 LenC2= 7932 LenP2D= 25862.</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= 198 RedAO= T EigKep= 1.95D-03 NBF= 198</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198</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 10 out of a maximum of 210</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="99">0.00158 0.00265 0.00276 0.00293 0.00327 0.00380 0.00460 0.00596 0.00880 0.00952 0.01158 0.02298 0.02570 0.02620 0.02938 0.03360 0.03399 0.03442 0.03532 0.04152 0.04183 0.04611 0.04768 0.04796 0.04800 0.04838 0.04931 0.05156 0.05283 0.05497 0.05628 0.05935 0.06326 0.06837 0.06945 0.07036 0.07089 0.08193 0.08268 0.08383 0.08552 0.08921 0.09331 0.10672 0.12145 0.12238 0.12362 0.12607 0.14529 0.15465 0.15990 0.16048 0.16116 0.18951 0.20140 0.21573 0.21816 0.21854 0.21958 0.22299 0.23170 0.24957 0.25530 0.26470 0.26975 0.27366 0.28000 0.28479 0.28812 0.28947 0.29276 0.29855 0.30735 0.30948 0.31336 0.31900 0.32059 0.32212 0.32441 0.32458 0.32474 0.32535 0.32727 0.32738 0.32757 0.32917 0.32980 0.33030 0.33197 0.33338 0.33382 0.34714 0.42648 0.44479 0.45007 0.45157 0.46185 0.79755 0.96395</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.01924181D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00081220 0.00000043</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000086 0.00000084</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="212">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="212">2.39803 2.39261 2.81638 2.79918 2.59797 2.80678 2.60473 1.93383 2.78964 1.93729 1.93545 2.93112 2.92278 2.09956 2.93901 2.08623 2.08307 2.92401 2.08305 2.09390 2.08760 2.08369 2.93932 2.91078 2.10698 2.92003 2.08686 2.09347 2.91925 2.10095 2.09781 2.91462 2.09125 2.09953 2.11563 2.09293 1.95379 2.15017 2.16910 2.16488 2.06629 2.05153 1.98743 2.00196 1.95349 1.82600 1.92273 1.92177 1.99448 1.93326 1.86600 1.83009 1.92037 1.91488 1.92943 1.97492 1.89351 1.78815 1.90723 1.92950 2.00223 1.94857 1.88647 1.81443 1.92321 1.96033 1.91572 1.96100 1.88863 1.91293 1.93669 1.90684 1.94351 1.87090 1.89138 2.16107 2.14940 1.97269 2.16479 2.15723 1.96110 1.98707 1.87006 1.90144 1.92177 1.92780 1.84986 1.95765 1.93534 1.90684 1.90024 1.90850 1.85216 1.97288 1.92407 1.90692 1.89127 1.90599 1.85917 1.93096 1.98952 1.88343 1.89549 1.90100 1.86058 0.11342 2.26470 -1.96461 -2.88142 -0.73013 1.32375 -0.45196 -2.58245 1.62658 2.54099 0.41050 -1.66365 -3.13099 0.01741 0.17550 -2.95928 -0.71715 -2.87079 1.32804 2.45888 0.30524 -1.77912 -3.11887 0.01039 -0.01145 3.11781 -1.05876 1.08333 -3.13688 2.94200 -1.19910 0.86388 0.27459 -1.80052 2.40069 -1.82961 2.37846 0.29648 2.34484 0.26973 -1.81225 -2.46270 0.69116 -0.41321 2.74066 1.73243 -1.39689 -0.54571 1.50606 -2.67009 1.52329 -2.70812 -0.60108 -2.63207 -0.58030 1.52674 0.60055 -1.45641 2.72448 2.66501 0.60805 -1.49424 -1.46455 2.76167 0.65938 -2.45751 0.67732 -0.30789 2.82694 1.75806 -1.39029 -1.20883 2.94520 0.95121 2.93839 0.80923 -1.18477 0.88477 -1.24439 3.04480 -3.09952 1.05502 -0.98040 -0.99918 -3.12783 1.11993 1.03798 -1.09067 -3.12609 -3.13499 1.02861 -1.00886 -0.98644 -3.10603 1.13968 1.03004 -1.08956 -3.12703 -3.13423 0.95305 -1.06677 -0.99624 3.09105 1.07123 1.02230 -1.17360 3.08977</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="212">2.39806 2.39268 2.81637 2.79932 2.59807 2.80704 2.60471 1.93379 2.78969 1.93732 1.93548 2.93129 2.92280 2.09955 2.93900 2.08625 2.08304 2.92399 2.08301 2.09390 2.08760 2.08371 2.93928 2.91059 2.10694 2.92009 2.08688 2.09347 2.91923 2.10091 2.09780 2.91462 2.09126 2.09952 2.11561 2.09293 1.95371 2.15010 2.16922 2.16452 2.06644 2.05173 1.98736 2.00197 1.95348 1.82605 1.92277 1.92172 1.99444 1.93324 1.86602 1.83019 1.92039 1.91494 1.92933 1.97488 1.89348 1.78832 1.90716 1.92937 2.00228 1.94849 1.88652 1.81448 1.92310 1.96038 1.91563 1.96109 1.88863 1.91269 1.93678 1.90657 1.94368 1.87095 1.89157 2.16110 2.14951 1.97256 2.16484 2.15707 1.96121 1.98716 1.87007 1.90154 1.92169 1.92784 1.84966 1.95768 1.93533 1.90685 1.90025 1.90847 1.85214 1.97292 1.92405 1.90692 1.89126 1.90598 1.85917 1.93091 1.98950 1.88341 1.89554 1.90100 1.86062 0.11348 2.26477 -1.96453 -2.88121 -0.72992 1.32396 -0.45177 -2.58237 1.62672 2.54102 0.41042 -1.66367 -3.13133 0.01684 0.17534 -2.95968 -0.71846 -2.87222 1.32649 2.45785 0.30409 -1.78039 -3.11825 0.01133 -0.01110 3.11848 -1.05811 1.08400 -3.13619 2.94271 -1.19837 0.86463 0.27428 -1.80078 2.40041 -1.82998 2.37814 0.29615 2.34449 0.26943 -1.81256 -2.46270 0.69083 -0.41314 2.74040 1.73246 -1.39718 -0.54526 1.50639 -2.66980 1.52377 -2.70777 -0.60077 -2.63173 -0.58009 1.52691 0.60018 -1.45663 2.72426 2.66469 0.60787 -1.49442 -1.46484 2.76153 0.65924 -2.45671 0.67836 -0.30702 2.82805 1.75929 -1.38883 -1.20894 2.94511 0.95129 2.93838 0.80924 -1.18457 0.88449 -1.24464 3.04473 -3.09975 1.05477 -0.98064 -0.99938 -3.12805 1.11972 1.03750 -1.09117 -3.12658 -3.13532 1.02828 -1.00917 -0.98676 -3.10635 1.13938 1.02968 -1.08990 -3.12735 -3.13433 0.95297 -1.06693 -0.99635 3.09095 1.07106 1.02218 -1.17371 3.08958</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000091 0.000013 0.004618 0.000812</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">-1.315782e-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="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 13 13 13 14 14 14 15 15 15 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">11 12 6 8 11 10 12 27 16 34 35 7 12 17 9 18 19 9 20 21 22 23 11 13 24 14 25 26 15 28 29 16 30 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.269 1.2661 1.4904 1.4813 1.3748 1.4853 1.3784 1.0233 1.4762 1.0252 1.0242 1.5511 1.5467 1.111 1.5553 1.104 1.1023 1.5473 1.1023 1.108 1.1047 1.1026 1.5554 1.5403 1.115 1.5452 1.1043 1.1078 1.5448 1.1118 1.1101 1.5424 1.1066 1.111 1.1195 1.1075</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="69">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">6 6 8 10 10 12 16 16 34 3 3 3 7 7 12 6 6 6 9 9 18 3 3 3 9 9 20 7 7 7 8 8 22 4 4 4 11 11 13 1 1 3 2 2 4 10 10 10 14 14 25 13 13 13 15 15 28 14 14 14 16 16 30 5 5 5 15 15 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">3 3 3 4 4 4 5 5 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">8 11 11 12 27 27 34 35 35 7 12 17 12 17 17 9 18 19 18 19 19 9 20 21 20 21 21 8 22 23 22 23 23 11 13 24 13 24 24 3 10 10 4 6 6 14 25 26 25 26 26 15 28 29 28 29 29 16 30 31 30 31 31 15 32 33 32 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="69">111.9438 123.1955 124.2801 124.0383 118.3895 117.5443 113.8713 114.7041 111.9265 104.6219 110.1646 110.1095 114.2754 110.7675 106.9141 104.8567 110.0291 109.7147 110.548 113.1543 108.4902 102.4532 109.2765 110.552 114.7196 111.6448 108.0866 103.9594 110.1918 112.3188 109.7625 112.3569 108.2105 109.6027 110.9642 109.254 111.3547 107.1949 108.368 123.8202 123.1516 113.0271 124.0332 123.6002 112.3626 113.8505 107.1464 108.9442 110.1092 110.4547 105.9894 112.1652 110.8868 109.2541 108.8759 109.3489 106.1208 113.0376 110.2413 109.2584 108.3619 109.2051 106.5229 110.6356 113.9912 107.9127 108.6033 108.9193 106.6033</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="106">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="106">8 8 8 11 11 11 6 6 6 11 11 11 6 6 8 8 12 12 12 27 27 27 10 10 27 27 34 34 34 35 35 35 3 3 3 12 12 12 17 17 17 3 3 7 7 17 17 6 6 6 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 13 13 24 24 4 4 4 11 11 11 24 24 24 10 10 10 25 25 25 26 26 26 13 13 13 28 28 28 29 29 29 14 14 14 30 30 30 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="106">3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 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 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="106">6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 10 10 10 10 10 10 12 12 12 12 16 16 16 16 16 16 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="106">7 12 17 7 12 17 9 20 21 9 20 21 1 10 1 10 11 13 24 11 13 24 2 6 2 6 15 32 33 15 32 33 9 18 19 9 18 19 9 18 19 2 4 2 4 2 4 8 22 23 8 22 23 8 22 23 7 22 23 7 22 23 7 22 23 1 3 1 3 1 3 14 25 26 14 25 26 14 25 26 15 28 29 15 28 29 15 28 29 16 30 31 16 30 31 16 30 31 5 32 33 5 32 33 5 32</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="106">6.4982 129.7577 -112.5637 -165.0929 -41.8334 75.8452 -25.8954 -147.9633 93.1964 145.5879 23.52 -95.3203 -179.3927 0.9974 10.0555 -169.5543 -41.0898 -164.484 76.091 140.8832 17.4889 -101.936 -178.6984 0.595 -0.656 178.6374 -60.6624 62.07 -179.73 168.5642 -68.7034 49.4966 15.7331 -103.1621 137.5494 -104.829 136.2757 16.9872 134.3497 15.4545 -103.8341 -141.1026 39.6005 -23.675 157.028 99.2609 -80.036 -31.2669 86.291 -152.9846 87.2783 -155.1638 -34.4394 -150.8065 -33.2486 87.4758 34.4091 -83.4459 156.1014 152.6938 34.8388 -85.6139 -83.9127 158.2323 37.7796 -140.805 38.8078 -17.641 161.9718 100.7294 -79.6577 -69.2606 168.7476 54.5001 168.3571 46.3652 -67.8823 50.6937 -71.2981 174.4544 -177.5893 60.4483 -56.1731 -57.249 -179.2114 64.1673 59.4718 -62.4906 -179.112 -179.6215 58.9348 -57.8036 -56.519 -177.9627 65.2989 59.0167 -62.427 -179.1654 -179.5784 54.6057 -61.1215 -57.0801 177.104 61.3768 58.5738 -67.2422</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="106">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.614125"
                                 y3="-2.318795"
                                 z3="-0.028494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.765375"
                                 y3="2.692078"
                                 z3="0.587083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.127188"
                                 y3="-0.707341"
                                 z3="-0.589878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.145078"
                                 y3="1.194452"
                                 z3="0.088678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="6.557726"
                                 y3="-0.170769"
                                 z3="0.414505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.466912"
                                 y3="0.740108"
                                 z3="-0.686455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.898601"
                                 y3="0.887678"
                                 z3="-0.126394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.319679"
                                 y3="-1.50581"
                                 z3="-0.172871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.313528"
                                 y3="-0.491279"
                                 z3="0.41577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.28321"
                                 y3="-0.099572"
                                 z3="-0.49303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.833151"
                                 y3="-1.153626"
                                 z3="-0.303228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.466462"
                                 y3="1.631836"
                                 z3="0.066695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.58557"
                                 y3="-0.590049"
                                 z3="0.157689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.81423"
                                 y3="0.16301"
                                 z3="-0.361829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.093097"
                                 y3="-0.338134"
                                 z3="0.319541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.328125"
                                 y3="0.423094"
                                 z3="-0.189592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.433639"
                                 y3="1.036858"
                                 z3="-1.769857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.587264"
                                 y3="1.226806"
                                 z3="-0.920145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.939483"
                                 y3="1.66492"
                                 z3="0.66401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.028053"
                                 y3="-2.298805"
                                 z3="0.549311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.7284"
                                 y3="-2.0126"
                                 z3="-1.073549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.277502"
                                 y3="-0.501493"
                                 z3="1.520802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.35208"
                                 y3="-0.737388"
                                 z3="0.137281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.435773"
                                 y3="0.030919"
                                 z3="-1.602102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.693245"
                                 y3="-1.682595"
                                 z3="-0.042649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.518093"
                                 y3="-0.519242"
                                 z3="1.262078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.549069"
                                 y3="1.728704"
                                 z3="0.610291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.699831"
                                 y3="1.251615"
                                 z3="-0.195952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.899958"
                                 y3="0.032731"
                                 z3="-1.459508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.230902"
                                 y3="-1.423988"
                                 z3="0.131155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.008674"
                                 y3="-0.238298"
                                 z3="1.41846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.219034"
                                 y3="1.510027"
                                 z3="0.014694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.412214"
                                 y3="0.311463"
                                 z3="-1.294613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.529878"
                                 y3="-0.105417"
                                 z3="1.427209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="7.381791"
                                 y3="0.336102"
                                 z3="0.106393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a35" order="S"/>
                           <bond atomRefs2="a5 a34" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 19 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">206.13659999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H19N3O2/c12-6-2-1-4-8-11(16)14-7-3-5-9(14)10(15)13-8/h8-9,13H,1-7,12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,9,13,7,16,8,10,6,12,11,5,4,3,2,1/CRV:10.3,11.3,15.1,16.1/rA:35O1O1NNNCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s3;s7s8;s4;s1s3s10;s2s4s6;s10;s13;s14;s5s15;s6;s7;s7;s8;s8;s9;s9;s10;s13;s13;s4;s14;s14;s15;s15;s16;s16;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 5.178143 0.000000 2.280635 3.615549 0.000000 3.546356 2.262002 2.829490 0.000000 7.499714 8.803391 8.759248 6.848180 0.000000 3.636292 2.433976 1.489915 2.489613 9.137062 0.000000 4.591169 2.883672 2.428334 3.772175 10.523671 1.544402 0.000000 2.828747 4.540447 1.494484 4.175873 9.984512 2.456650 2.462944 0.000000 4.150032 4.081200 2.416215 4.508287 10.875978 2.478145 1.538710 1.537370 0.000000 2.438433 3.627210 2.487726 1.481996 6.340208 2.881952 4.312381 3.880827 4.702058 0.000000 1.216992 4.056000 1.398524 2.478004 7.490408 2.530270 3.687164 2.514726 3.615064 1.547035 0.000000 4.042651 1.218304 2.517816 1.392065 8.231522 1.537307 2.550756 3.651935 3.568649 2.524365 2.880404 0.000000 2.803905 4.710156 3.789088 2.486835 4.996407 4.347931 5.686872 5.000935 5.905567 1.536276 2.525921 3.776235 0.000000 4.245478 5.316898 5.022662 3.166123 3.837690 5.322489 6.755936 6.359678 7.199839 2.547985 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="198">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="198">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  H  1S|2S|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="198">1.13242 0.85926 0.96909 0.84103 1.30643 1.07661 1.03365 0.43876 0.20957 0.35951 1.13243 0.85927 0.96992 0.83308 1.29536 1.06222 1.05816 0.43302 0.23757 0.34134 1.15930 0.83092 0.82760 0.71986 0.95421 0.93609 1.16085 0.09393 0.10092 0.40995 1.15917 0.83113 0.82260 0.72426 0.97591 1.01186 1.12216 0.14889 0.22598 0.37616 1.15944 0.83099 0.84702 0.79153 0.91496 1.17624 0.95837 0.16531 0.52157 0.17150 1.17435 0.81404 0.73445 0.60259 0.89597 0.77124 0.93552 0.05683 0.01027 0.17345 1.17426 0.81422 0.72371 0.63881 0.84814 0.90322 0.92300 0.10874 0.12984 0.21938 1.17434 0.81424 0.73507 0.62579 0.79259 0.89801 0.93519 0.07587 0.11171 0.20624 1.17427 0.81427 0.72476 0.61911 0.90801 0.84357 0.92093 0.17754 0.06145 0.21944 1.17434 0.81401 0.72784 0.62414 0.90038 0.78638 0.91359 0.05359 0.01576 0.12525 1.17447 0.81403 0.78788 0.23265 0.87494 0.88763 0.75088 0.05088 0.07560 0.16145 1.17450 0.81409 0.79330 0.20553 0.86568 0.85955 0.78344 0.08929 0.10304 0.15880 1.17425 0.81418 0.72116 0.64673 0.84636 0.92660 0.90110 0.04645 0.20751 0.18307 1.17427 0.81422 0.72269 0.61667 0.86808 0.89637 0.90205 0.05530 0.16094 0.17078 1.17429 0.81422 0.72545 0.60639 0.86040 0.90690 0.89598 0.04735 0.16987 0.15969 1.17436 0.81427 0.73073 0.62666 0.81097 0.89575 0.90644 0.06764 0.19035 0.20675 0.50793 0.22894 0.51569 0.25910 0.50607 0.21840 0.50657 0.23120 0.51314 0.26046 0.51437 0.25139 0.51439 0.24932 0.50641 0.25159 0.50278 0.24146 0.51067 0.26925 0.49109 0.18322 0.51712 0.29667 0.51337 0.28186 0.50925 0.26322 0.51510 0.29427 0.51708 0.29839 0.51398 0.27500 0.51181 0.23523 0.51288 0.22336</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0128 1.3801 -0.7220</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.5576</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-80.5183 -116.7653 -92.3778</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">17.3405 6.3735 -2.7706</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">16.0356 -20.2115 4.1760 17.3405 6.3735 -2.7706</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-51.4415 -18.7362 15.3138 4.3970 54.9254 22.8265 1.3044 -2.7028 -3.8001 10.6733</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5782.4110 -1134.2022 -232.4199 582.5786 115.8335 98.2533 -45.7164 -49.7163 -27.3848 -1312.0142 -1012.0797 -204.7376 -14.7412 -3.8791 5.3586</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.63448"
                                 y3="-2.478068"
                                 z3="-0.058189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.80586"
                                 y3="2.68965"
                                 z3="0.666071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.145309"
                                 y3="-0.734718"
                                 z3="-0.405316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.179973"
                                 y3="1.081817"
                                 z3="0.188855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="6.584422"
                                 y3="-0.07263"
                                 z3="0.391561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.414907"
                                 y3="0.702775"
                                 z3="-0.691866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.915603"
                                 y3="0.89537"
                                 z3="-0.350284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.383702"
                                 y3="-1.473253"
                                 z3="-0.066072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.296606"
                                 y3="-0.355426"
                                 z3="0.491839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.236996"
                                 y3="-0.184127"
                                 z3="-0.466581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.877749"
                                 y3="-1.254542"
                                 z3="-0.290825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.456302"
                                 y3="1.598593"
                                 z3="0.127139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.58304"
                                 y3="-0.678542"
                                 z3="0.09582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.787098"
                                 y3="0.207033"
                                 z3="-0.2962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.122958"
                                 y3="-0.356062"
                                 z3="0.237475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.338039"
                                 y3="0.517969"
                                 z3="-0.134679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.223874"
                                 y3="0.920842"
                                 z3="-1.764416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.512596"
                                 y3="0.934351"
                                 z3="-1.278113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.054218"
                                 y3="1.843461"
                                 z3="0.194701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.144416"
                                 y3="-2.274408"
                                 z3="0.652232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.817784"
                                 y3="-1.941522"
                                 z3="-0.97164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.065688"
                                 y3="-0.181985"
                                 z3="1.558129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.366886"
                                 y3="-0.606846"
                                 z3="0.407516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.356506"
                                 y3="-0.009371"
                                 z3="-1.561261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.732308"
                                 y3="-1.708046"
                                 z3="-0.274809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.504452"
                                 y3="-0.759354"
                                 z3="1.197889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.525823"
                                 y3="1.623204"
                                 z3="0.694791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.656674"
                                 y3="1.243911"
                                 z3="0.083161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.837566"
                                 y3="0.287543"
                                 z3="-1.402238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.293319"
                                 y3="-1.375955"
                                 z3="-0.156802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.065377"
                                 y3="-0.450214"
                                 z3="1.343002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.14646"
                                 y3="1.56381"
                                 z3="0.21588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.42247"
                                 y3="0.56449"
                                 z3="-1.238007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.601969"
                                 y3="-0.162794"
                                 z3="1.412609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="7.444377"
                                 y3="0.350244"
                                 z3="0.030128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a34" order="S"/>
                           <bond atomRefs2="a5 a35" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 19 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">206.13659999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H19N3O2/c12-6-2-1-4-8-11(16)14-7-3-5-9(14)10(15)13-8/h8-9,13H,1-7,12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,9,13,7,16,8,10,6,12,11,5,4,3,2,1/CRV:10.3,11.3,15.1,16.1/rA:35O1O1NNNCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s3;s7s8;s4;s1s3s10;s2s4s6;s10;s13;s14;s5s15;s6;s7;s7;s8;s8;s9;s9;s10;s13;s13;s4;s14;s14;s15;s15;s16;s16;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 5.348084 0.000000 2.332889 3.604080 0.000000 3.597275 2.335888 2.741420 0.000000 7.622398 8.837555 8.790994 6.865193 0.000000 3.699896 2.482459 1.490362 2.431927 9.097416 0.000000 4.714994 2.950158 2.407105 3.778937 10.570613 1.551083 0.000000 2.927104 4.511694 1.481262 4.105758 10.076441 2.462779 2.444191 0.000000 4.268409 3.937850 2.361531 4.370828 10.885164 2.462060 1.555257 1.547319 0.000000 2.487653 3.703344 2.445870 1.485285 6.406142 2.805340 4.292192 3.864156 4.636966 0.000000 1.268982 4.163375 1.374785 2.485067 7.585945 2.520868 3.722125 2.525500 3.620712 1.555421 0.000000 4.162800 1.266115 2.490497 1.378362 8.216820 1.546668 2.602041 3.631589 3.466774 2.529397 2.941053 0.000000 2.859966 4.811917 3.762297 2.493137 5.046624 4.302564 5.736835 5.032524 5.901819 1.540317 2.556707 3.797884 0.000000 4.355871 5.308918 5.022693 3.131139 3.869224 5.240531 6.738169 6.399616 7.149561 2.585548 3.945546 4.485766 1.545212 0.000000 5.217619 6.679142 6.312507 4.537078 2.482514 6.687936 8.156593 7.595407 8.423406 3.952969 5.108174 5.912782 2.564224 1.544800 0.000000 6.682295 7.509506 7.592296 5.556172 1.476213 7.775138 9.263843 8.946420 9.694417 5.159819 6.465462 6.884719 3.947757 2.574892 1.542352 0.000000 4.121889 3.034911 2.143409 2.831733 9.122571 1.111040 2.205077 3.156146 3.319000 2.993528 2.952256 2.150928 4.528918 5.270201 6.776454 7.746023 0.000000 5.307787 3.766610 3.025163 4.576610 11.267015 2.190345 1.103987 2.922328 2.200660 4.946534 4.356386 3.428831 6.453363 7.401261 8.861996 9.925513 2.339855 0.000000 5.516718 2.448130 3.263581 3.948406 10.811605 2.185064 1.102315 3.393845 2.232072 4.791964 4.463554 2.610305 6.176484 7.051417 8.467936 9.491043 2.835405 1.790467 0.000000 2.616478 5.141381 2.118317 4.501876 9.978279 3.346999 3.412808 1.102301 2.244050 4.129765 2.658432 4.257416 5.020480 6.499225 7.527736 8.964855 4.110621 3.986763 4.241925 0.000000 3.354952 5.308267 2.138755 4.870421 10.656311 3.006434 2.905789 1.108042 2.210598 4.448006 3.095038 4.395034 5.648317 6.978322 8.187248 9.517284 3.370781 2.974446 3.967663 1.789190 0.000000 4.433697 3.761500 2.801514 4.309395 10.714367 2.927517 2.196647 2.184149 1.104708 4.755264 3.838224 3.468009 5.856026 7.109890 8.296286 9.580480 3.955731 3.080617 2.441618 2.459192 3.091465 0.000000 5.110188 4.859491 3.324997 5.459255 11.963252 3.411441 2.221967 2.215393 1.102643 5.687375 4.589068 4.498360 6.957282 8.224663 9.494681 10.777505 4.114565 2.438534 2.787902 2.789269 2.466404 1.788165 0.000000 3.055445 4.113581 2.849810 2.131057 6.527209 2.990606 4.531659 4.285755 5.097688 1.114965 2.165143 2.953389 2.167509 2.748634 4.188295 5.208540 2.750441 4.967789 5.096162 4.720847 4.637408 5.414442 6.081963 0.000000 2.498308 5.722204 4.000039 3.413962 5.163491 4.815120 6.219515 5.125647 6.226165 2.143610 2.649211 4.611144 1.104321 2.186451 2.793833 4.239820 4.978087 6.854757 6.805698 4.996259 5.598536 6.269392 7.216423 2.536392 0.000000 3.017738 4.810054 3.986431 2.691718 5.189205 4.590247 5.874686 5.099147 5.857810 2.169744 2.852431 3.933507 1.107819 2.193487 2.818087 4.254842 5.049626 6.723398 6.219312 4.919868 5.867758 5.611558 6.918326 3.081098 1.766572 0.000000 4.328246 2.564152 3.728938 1.023337 6.298764 3.379037 4.620409 5.044932 5.216511 2.167637 3.350056 2.061953 2.602789 2.846220 4.131103 5.006694 3.755242 5.454588 4.612524 5.353863 5.860988 5.008595 6.307113 2.789935 3.673276 2.624386 0.000000 4.970392 4.726960 5.216572 2.843239 4.153985 5.158917 6.595769 6.625057 7.146537 2.862927 4.344454 4.128474 2.201971 1.111774 2.175711 2.786425 5.228543 7.303925 6.738543 6.808455 7.292338 7.028432 8.240633 3.092832 3.113943 2.565795 2.249107 0.000000 4.637906 5.622226 5.183427 3.502569 4.169696 5.316532 6.861585 6.602266 7.409274 2.803728 4.173348 4.742904 2.179755 1.110112 2.180624 2.812857 5.113748 7.379610 7.243465 6.824115 7.031915 7.525898 8.449153 2.503818 2.544615 3.103844 3.394949 1.775886 0.000000 5.050503 7.376059 6.475251 5.115707 2.692306 7.043274 8.519551 7.678174 8.674620 4.239124 5.174229 6.479714 2.809950 2.189517 1.106644 2.163071 7.094611 9.172731 8.953746 7.535361 8.171525 8.616238 9.707191 4.397563 2.585148 3.161197 4.890214 3.098369 2.537233 0.000000 5.306994 6.692415 6.458342 4.658559 2.719079 6.889423 8.268848 7.649894 8.405726 4.242864 5.267906 6.013724 2.787400 2.180127 1.111022 2.177289 7.147763 9.075731 8.515126 7.469000 8.350198 8.138332 9.479835 4.731259 3.105264 2.583595 4.153034 2.538052 3.096473 1.777179 0.000000 7.059119 7.057262 7.670659 5.348265 2.185528 7.664180 9.104303 9.059079 9.640079 5.255842 6.670154 6.603450 4.211950 2.769415 2.175759 1.119543 7.658773 9.794161 9.204951 9.146636 9.698208 9.471700 10.736802 5.345726 4.754182 4.430085 4.645770 2.513759 3.094859 3.083660 2.548615 0.000000 6.880100 7.771137 7.723510 5.804389 2.100368 7.857599 9.386007 9.114521 9.914588 5.295722 6.625616 7.088758 4.250347 2.821341 2.170989 1.107531 7.672723 9.942029 9.669335 9.220840 9.577753 9.919715 10.976793 5.108601 4.439534 4.799689 5.369706 3.139542 2.604880 2.491849 3.087544 1.785667 0.000000 7.738858 8.909845 8.952475 7.002954 1.025171 9.299573 10.716660 10.179264 10.939098 6.636617 7.748534 8.348092 5.214362 4.196432 2.750233 2.110700 9.442629 11.488135 10.911584 10.001455 10.836040 10.668666 12.019188 6.919050 5.380407 5.136795 6.373743 4.394497 4.721958 3.043793 2.553772 2.555744 2.990973 0.000000 8.560086 9.562642 9.660685 7.661012 1.024197 9.891968 11.379412 10.980969 11.771229 7.244213 8.481517 8.988318 5.951302 4.670894 3.402012 2.119423 9.849926 12.042503 11.596313 10.926955 11.536551 11.623237 12.852506 7.273222 6.079250 6.154477 7.066017 4.870684 4.824760 3.597759 3.712413 2.605315 2.396284 1.698267 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2122401 0.2089389 0.1841022</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= 191 191 192 192 192 MxSgAt= 35 MxSgA2= 35.</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 9045 NPrTT= 45543 LenC2= 7917 LenP2D= 25822.</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= 198 RedAO= T EigKep= 1.95D-03 NBF= 198</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198</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= 192 192 192 192 192 MxSgAt= 35 MxSgA2= 35.</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">-743.919803212705</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-743.756296590236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.163506622470</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-744.175327557333</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.419030967097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-744.219460262458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.044132705126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-744.311709983199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.092249720740</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-744.319270339570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007560356371</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-744.319850956534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000580616964</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-744.319895223143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000044266609</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-744.319905756719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010533576</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-744.319695010262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000210746457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-744.319695091592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000081330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-744.319695296843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000205251</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-744.319695332116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000035273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-744.319695365412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-744.319695366658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001247</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-744.319695366726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-744.319695366737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-744.319695367</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.411318733165e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.988634163195e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.376801297257e+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=198153359.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      138608 IEndB=      138608 NGot=   402653184 MDV=   208440026</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   208440026 LenY=   208400381</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=  19701 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">-5.03010794e-03 5.42959233e-01 -2.84073446e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="35">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="35">8 8 7 7 7 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">0.017282104 -0.068226211 0.019343956</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026814807 0.060478572 0.029385358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000998689 0.005168825 0.019181416</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008687106 -0.017403676 -0.007143009</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007074222 0.003986521 -0.007979239</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005221255 0.000112393 -0.012375719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008559527 0.011541910 -0.001727263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002691532 -0.011293995 -0.008627940</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005601607 -0.003541823 0.006910262</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002193313 0.001137877 -0.002645852</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023950472 0.055544955 -0.026180664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.035937488 -0.041083347 -0.021064532</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000148087 -0.008674763 -0.004561424</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000551468 -0.001254023 0.002362276</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004240703 0.000713610 -0.005970481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007014109 -0.010339971 -0.000455876</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000297274 0.000984696 0.008335197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000832951 -0.000890175 -0.000720993</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003466192 -0.001872919 -0.004070033</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002178204 0.004183783 -0.004776434</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000672234 0.000447377 0.003164415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002200616 -0.000344667 -0.000763632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000025861 -0.000848806 -0.000439045</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000637107 -0.002997198 0.007567459</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001726238 0.006842045 -0.001273917</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002018257 0.002691010 -0.000437773</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001471227 0.005237711 0.000865107</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001001589 0.002930464 0.000976455</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000255333 -0.001078561 -0.000047689</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000782166 0.002796174 -0.001821138</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000265717 0.002515875 0.002380248</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002446129 0.003293274 0.001358374</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001671944 -0.000477335 0.004096169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003030480 -0.002840337 0.014382634</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012976598 0.002560736 -0.007226673</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.068226211</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014195856</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-744.336156252319</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-744.336228636287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000072383968</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-744.336228415232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000221056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-744.336192442870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000035972362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-744.336189658332</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002784538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-744.336192901472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003243139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-744.336192935793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034321</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-744.336192939212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003419</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-744.336192939622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000410</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-744.336192939693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-744.336192939708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</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">-744.336192940</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.407049956882e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.979091668508e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.372260665341e+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=198153359.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      138608 IEndB=      138608 NGot=   402653184 MDV=   208440026</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   208440026 LenY=   208400381</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=  19701 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
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                     <array dataType="xsd:string" dictRef="x:label" size="198">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.407049956882D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2339.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Nov  2 08:30:22 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O N N N 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="35">-0.226344 -0.222342 -0.193629 -0.398119 -0.536913 -0.168715 -0.483333 -0.369048 -0.463351 -0.135286 0.189583 0.152796 -0.467422 -0.381385 -0.360531 -0.423935 0.263130 0.225211 0.275529 0.262234 0.226402 0.234237 0.236295 0.242002 0.255760 0.220073 0.325694 0.186211 0.204770 0.227532 0.190635 0.184528 0.211011 0.252955 0.263761</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <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>
                        </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="198">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="198">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  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="198">1.13252 0.85919 0.97211 0.86476 1.30066 1.03879 1.03627 0.45272 0.23026 0.38213 1.13253 0.85919 0.97361 0.85651 1.27355 1.03770 1.06414 0.43924 0.26123 0.36011 1.15923 0.83101 0.82405 0.69043 0.96690 0.95127 1.15643 0.08932 0.10631 0.40101 1.15916 0.83114 0.82299 0.72041 0.98454 1.01529 1.11156 0.15330 0.22324 0.36187 1.15930 0.83122 0.83166 0.76444 0.91356 1.18946 0.97414 0.17005 0.53287 0.20438 1.17436 0.81403 0.73359 0.61130 0.90405 0.76335 0.93297 0.05079 -0.00385 0.17172 1.17427 0.81421 0.72295 0.65619 0.83638 0.91961 0.91199 0.10487 0.17005 0.17627 1.17434 0.81425 0.73658 0.62443 0.78377 0.90579 0.93979 0.06499 0.10499 0.21672 1.17429 0.81426 0.72511 0.63156 0.91267 0.83697 0.91091 0.19956 0.07131 0.17703 1.17435 0.81400 0.72854 0.62519 0.90275 0.78534 0.90960 0.05379 0.01668 0.11550 1.17451 0.81410 0.78607 0.23238 0.86884 0.87538 0.74907 0.06821 0.06490 0.17411 1.17455 0.81413 0.79156 0.21194 0.85859 0.84500 0.77927 0.10949 0.09734 0.16383 1.17426 0.81418 0.72204 0.64699 0.83809 0.91880 0.91487 0.04752 0.17156 0.21032 1.17429 0.81423 0.72164 0.62677 0.86251 0.88640 0.90670 0.06109 0.14907 0.16653 1.17431 0.81422 0.72594 0.60594 0.85366 0.89795 0.90384 0.03841 0.15971 0.17988 1.17436 0.81430 0.73045 0.61800 0.80912 0.89020 0.91516 0.05922 0.17412 0.20910 0.51303 0.21985 0.51536 0.26623 0.50686 0.21557 0.51032 0.22301 0.51342 0.26150 0.51311 0.25146 0.51342 0.25412 0.51080 0.24603 0.50733 0.24170 0.51039 0.26913 0.48927 0.18298 0.51542 0.30705 0.51290 0.29179 0.51122 0.26298 0.51325 0.29984 0.51450 0.30815 0.51633 0.27660 0.50281 0.23648 0.50328 0.22161</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="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O N N N 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="35">-0.269395 -0.257801 -0.175955 -0.383504 -0.571082 -0.152303 -0.486787 -0.365649 -0.453667 -0.125739 0.192420 0.154310 -0.458631 -0.369230 -0.353856 -0.394028 0.267112 0.218412 0.277573 0.266673 0.225087 0.235421 0.232457 0.243177 0.250964 0.220484 0.327751 0.177535 0.195307 0.225803 0.186911 0.177344 0.207071 0.260709 0.275107</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">1.35983751e-01 4.83029852e-01 -4.65888629e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.3456 1.2277 -1.1842</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.7404</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-77.1972 -119.0300 -92.2147</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">15.3129 7.2357 -3.7145</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">18.9501 -22.8827 3.9326 15.3129 7.2357 -3.7145</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-17.7737 -9.5481 9.0313 7.8567 35.6708 19.5967 2.8679 -3.0025 -5.8522 8.3960</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5526.5168 -1181.7282 -229.2138 463.0293 120.0897 76.3856 -53.1753 -38.2273 -32.5481 -1316.0842 -1013.9273 -210.6091 -37.5198 -2.3766 2.8653</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">-744.3361929</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.172E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.819E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">14.0889574,-17.0127141,2.9237567,11.3847398,5.379582,-2.7616195</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H19N3O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.1359838 0.4830299 -0.4658886</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="-0.63447982"
                        y3="-2.47806837"
                        z3="-0.05818904">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000001375 -0.000006862 0.000003246</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000028757 0.000026885 0.000006039</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000001454 -0.000004762 -0.000012150</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000022392 0.000098758 0.000083930</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000007482 0.000002088 -0.000005263</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000029619 0.000000418 0.000020480</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000011837 0.000015233 0.000040804</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000034595 0.000003661 0.000048787</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000035027 -0.000014538 -0.000047597</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000067800 -0.000131337 -0.000056268</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000061033 -0.000000071 0.000022583</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000014784 -0.000036884 -0.000091699</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000072697 0.000058531 -0.000022884</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000018714 -0.000001494 0.000000769</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000001722 0.000015232 0.000000512</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000021939 0.000015823 -0.000000403</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000002805 -0.000007672 0.000001566</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000011007 -0.000006972 -0.000005222</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000009085 -0.000013977 -0.000014347</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000001247 0.000014410 -0.000006447</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000000965 0.000000104 -0.000007422</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000010037 0.000003414 0.000002396</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000005488 -0.000000607 0.000009007</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000019569 0.000019838 0.000012614</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000007026 -0.000009334 0.000014553</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000007523 -0.000015891 0.000001003</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000010265 -0.000015837 -0.000001639</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000002037 -0.000007784 -0.000003958</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000003619 -0.000000839 0.000001083</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000001878 -0.000002658 0.000003518</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000002179 0.000004093 0.000000133</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000006910 -0.000001907 -0.000005592</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000001807 -0.000007169 -0.000000485</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000006648 0.000000494 0.000010550</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000009461 0.000007614 -0.000002197</array>
                     </property>
                  </atom>
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                        id="a2"
                        x3="-1.80585985"
                        y3="2.68965044"
                        z3="0.66607088"/>
                  <atom elementType="N"
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                        x3="-2.14530926"
                        y3="-0.73471805"
                        z3="-0.4053156"/>
                  <atom elementType="N"
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                        x3="-0.1799728"
                        y3="1.08181686"
                        z3="0.18885484"/>
                  <atom elementType="N"
                        id="a5"
                        x3="6.58442159"
                        y3="-0.07262986"
                        z3="0.39156107"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.41490664"
                        y3="0.70277511"
                        z3="-0.69186564"/>
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                        x3="-3.9156026"
                        y3="0.89537006"
                        z3="-0.35028374"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.38370189"
                        y3="-1.47325277"
                        z3="-0.06607217"/>
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                        x3="-4.29660616"
                        y3="-0.35542573"
                        z3="0.49183858"/>
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                        x3="0.23699562"
                        y3="-0.18412725"
                        z3="-0.46658058"/>
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                        y3="1.59859253"
                        z3="0.12713871"/>
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                        id="a13"
                        x3="1.58303977"
                        y3="-0.67854206"
                        z3="0.09581999"/>
                  <atom elementType="C"
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                        x3="2.78709783"
                        y3="0.20703327"
                        z3="-0.29619979"/>
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                        x3="4.1229583"
                        y3="-0.35606177"
                        z3="0.23747527"/>
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                        x3="5.33803864"
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                        z3="-0.13467897"/>
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                        id="a35"
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               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
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                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">206.13659999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H19N3O2/c12-6-2-1-4-8-11(16)14-7-3-5-9(14)10(15)13-8/h8-9,13H,1-7,12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,9,13,7,16,8,10,6,12,11,5,4,3,2,1/CRV:10.3,11.3,15.1,16.1/rA:35O1O1NNNCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s3;s7s8;s4;s1s3s10;s2s4s6;s10;s13;s14;s5s15;s6;s7;s7;s8;s8;s9;s9;s10;s13;s13;s4;s14;s14;s15;s15;s16;s16;s5;s5;/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-KIMIK2075</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000194922</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Nov-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">99</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H19N3O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.63448"
                        y3="-2.47807"
                        z3="-0.05819"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.80586"
                        y3="2.68965"
                        z3="0.66607"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.14531"
                        y3="-0.73472"
                        z3="-0.40532"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.17997"
                        y3="1.08182"
                        z3="0.18886"/>
                  <atom elementType="N"
                        id="a5"
                        x3="6.58442"
                        y3="-0.07263"
                        z3="0.39156"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.41491"
                        y3="0.70278"
                        z3="-0.69187"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.9156"
                        y3="0.89537"
                        z3="-0.35028"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.3837"
                        y3="-1.47325"
                        z3="-0.06607"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.29661"
                        y3="-0.35543"
                        z3="0.49184"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.2370"
                        y3="-0.18413"
                        z3="-0.46658"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.87775"
                        y3="-1.25454"
                        z3="-0.29083"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.4563"
                        y3="1.59859"
                        z3="0.12714"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.58304"
                        y3="-0.67854"
                        z3="0.09582"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.7871"
                        y3="0.20703"
                        z3="-0.2962"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.12296"
                        y3="-0.35606"
                        z3="0.23748"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.33804"
                        y3="0.51797"
                        z3="-0.13468"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.22387"
                        y3="0.92084"
                        z3="-1.76442"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.5126"
                        y3="0.93435"
                        z3="-1.27811"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.05422"
                        y3="1.84346"
                        z3="0.1947"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.14442"
                        y3="-2.27441"
                        z3="0.65223"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.81778"
                        y3="-1.94152"
                        z3="-0.97164"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.06569"
                        y3="-0.18199"
                        z3="1.55813"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.36689"
                        y3="-0.60685"
                        z3="0.40752"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.35651"
                        y3="-0.00937"
                        z3="-1.56126"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.73231"
                        y3="-1.70805"
                        z3="-0.27481"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.50445"
                        y3="-0.75935"
                        z3="1.19789"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.52582"
                        y3="1.6232"
                        z3="0.69479"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.65667"
                        y3="1.24391"
                        z3="0.08316"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.83757"
                        y3="0.28754"
                        z3="-1.40224"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.29332"
                        y3="-1.37596"
                        z3="-0.1568"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.06538"
                        y3="-0.45021"
                        z3="1.3430"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.14646"
                        y3="1.56381"
                        z3="0.21588"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.42247"
                        y3="0.56449"
                        z3="-1.23801"/>
                  <atom elementType="H"
                        id="a34"
                        x3="6.60197"
                        y3="-0.16279"
                        z3="1.41261"/>
                  <atom elementType="H"
                        id="a35"
                        x3="7.44438"
                        y3="0.35024"
                        z3="0.03013"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a34" order="S"/>
                  <bond atomRefs2="a5 a35" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
               </bondArray>
               <formula concise="C 11 H 19 N 3 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">206.13659999999993</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/C11H19N3O2/c12-6-2-1-4-8-11(16)14-7-3-5-9(14)10(15)13-8/h8-9,13H,1-7,12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,9,13,7,16,8,10,6,12,11,5,4,3,2,1/CRV:10.3,11.3,15.1,16.1/rA:35O1O1NNNCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s3;s7s8;s4;s1s3s10;s2s4s6;s10;s13;s14;s5s15;s6;s7;s7;s8;s8;s9;s9;s10;s13;s13;s4;s14;s14;s15;s15;s16;s16;s5;s5;/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-10499.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=000194922-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000194922</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">16 16 14 14 14 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="35">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 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="35">0 0 2 2 2 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="35">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">0.000125 0.000039 0.082464 0.021762</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">-4.949079e-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">1121.7897811378</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">198</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">460</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">198</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">61</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">61</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.63448"
                                 y3="-2.478068"
                                 z3="-0.058189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.80586"
                                 y3="2.68965"
                                 z3="0.666071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.145309"
                                 y3="-0.734718"
                                 z3="-0.405316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.179973"
                                 y3="1.081817"
                                 z3="0.188855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="6.584422"
                                 y3="-0.07263"
                                 z3="0.391561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.414907"
                                 y3="0.702775"
                                 z3="-0.691866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.915603"
                                 y3="0.89537"
                                 z3="-0.350284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.383702"
                                 y3="-1.473253"
                                 z3="-0.066072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.296606"
                                 y3="-0.355426"
                                 z3="0.491839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.236996"
                                 y3="-0.184127"
                                 z3="-0.466581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.877749"
                                 y3="-1.254542"
                                 z3="-0.290825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.456302"
                                 y3="1.598593"
                                 z3="0.127139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.58304"
                                 y3="-0.678542"
                                 z3="0.09582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.787098"
                                 y3="0.207033"
                                 z3="-0.2962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.122958"
                                 y3="-0.356062"
                                 z3="0.237475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.338039"
                                 y3="0.517969"
                                 z3="-0.134679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.223874"
                                 y3="0.920842"
                                 z3="-1.764416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.512596"
                                 y3="0.934351"
                                 z3="-1.278113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.054218"
                                 y3="1.843461"
                                 z3="0.194701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.144416"
                                 y3="-2.274408"
                                 z3="0.652232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.817784"
                                 y3="-1.941522"
                                 z3="-0.97164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.065688"
                                 y3="-0.181985"
                                 z3="1.558129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.366886"
                                 y3="-0.606846"
                                 z3="0.407516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.356506"
                                 y3="-0.009371"
                                 z3="-1.561261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.732308"
                                 y3="-1.708046"
                                 z3="-0.274809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.504452"
                                 y3="-0.759354"
                                 z3="1.197889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.525823"
                                 y3="1.623204"
                                 z3="0.694791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.656674"
                                 y3="1.243911"
                                 z3="0.083161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.837566"
                                 y3="0.287543"
                                 z3="-1.402238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.293319"
                                 y3="-1.375955"
                                 z3="-0.156802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.065377"
                                 y3="-0.450214"
                                 z3="1.343002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.14646"
                                 y3="1.56381"
                                 z3="0.21588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.42247"
                                 y3="0.56449"
                                 z3="-1.238007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.601969"
                                 y3="-0.162794"
                                 z3="1.412609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="7.444377"
                                 y3="0.350244"
                                 z3="0.030128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a34" order="S"/>
                           <bond atomRefs2="a5 a35" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 19 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">206.13659999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H19N3O2/c12-6-2-1-4-8-11(16)14-7-3-5-9(14)10(15)13-8/h8-9,13H,1-7,12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,9,13,7,16,8,10,6,12,11,5,4,3,2,1/CRV:10.3,11.3,15.1,16.1/rA:35O1O1NNNCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s3;s7s8;s4;s1s3s10;s2s4s6;s10;s13;s14;s5s15;s6;s7;s7;s8;s8;s9;s9;s10;s13;s13;s4;s14;s14;s15;s15;s16;s16;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 5.348083 0.000000 2.332889 3.604080 0.000000 3.597275 2.335888 2.741420 0.000000 7.622398 8.837555 8.790994 6.865193 0.000000 3.699896 2.482459 1.490362 2.431928 9.097417 0.000000 4.714994 2.950158 2.407105 3.778937 10.570614 1.551083 0.000000 2.927104 4.511694 1.481262 4.105758 10.076441 2.462779 2.444191 0.000000 4.268408 3.937850 2.361531 4.370828 10.885164 2.462060 1.555257 1.547319 0.000000 2.487653 3.703344 2.445870 1.485286 6.406142 2.805341 4.292193 3.864157 4.636967 0.000000 1.268982 4.163375 1.374785 2.485067 7.585945 2.520869 3.722125 2.525500 3.620712 1.555421 0.000000 4.162800 1.266114 2.490498 1.378362 8.216821 1.546668 2.602041 3.631589 3.466774 2.529398 2.941054 0.000000 2.859966 4.811917 3.762297 2.493137 5.046624 4.302565 5.736836 5.032524 5.901819 1.540317 2.556707 3.797884 0.000000 4.355871 5.308919 5.022693 3.131140 3.869224 5.240531 6.738170 6.399617 7.149561 2.585548 3.945546 4.485766 1.545211 0.000000 5.217619 6.679142 6.312506 4.537078 2.482515 6.687936 8.156593 7.595407 8.423405 3.952968 5.108174 5.912782 2.564224 1.544800 0.000000 6.682295 7.509507 7.592297 5.556173 1.476214 7.775139 9.263844 8.946420 9.694417 5.159820 6.465462 6.884720 3.947757 2.574892 1.542352 0.000000 4.121890 3.034911 2.143409 2.831733 9.122571 1.111040 2.205077 3.156147 3.319001 2.993529 2.952257 2.150929 4.528918 5.270201 6.776454 7.746023 0.000000 5.307787 3.766609 3.025163 4.576610 11.267015 2.190345 1.103987 2.922328 2.200660 4.946534 4.356386 3.428831 6.453363 7.401262 8.861996 9.925514 2.339855 0.000000 5.516718 2.448130 3.263581 3.948406 10.811606 2.185064 1.102315 3.393845 2.232072 4.791965 4.463554 2.610305 6.176484 7.051417 8.467936 9.491044 2.835406 1.790467 0.000000 2.616477 5.141381 2.118317 4.501876 9.978280 3.346999 3.412808 1.102301 2.244050 4.129766 2.658432 4.257416 5.020480 6.499225 7.527735 8.964856 4.110621 3.986763 4.241924 0.000000 3.354951 5.308266 2.138755 4.870421 10.656311 3.006434 2.905789 1.108042 2.210598 4.448007 3.095037 4.395034 5.648317 6.978322 8.187248 9.517284 3.370782 2.974447 3.967663 1.789189 0.000000 4.433697 3.761499 2.801515 4.309395 10.714368 2.927517 2.196647 2.184149 1.104708 4.755265 3.838224 3.468009 5.856026 7.109891 8.296286 9.580481 3.955731 3.080617 2.441618 2.459192 3.091465 0.000000 5.110188 4.859490 3.324997 5.459255 11.963252 3.411441 2.221967 2.215393 1.102643 5.687375 4.589068 4.498360 6.957282 8.224662 9.494680 10.777505 4.114565 2.438533 2.787901 2.789269 2.466404 1.788165 0.000000 3.055445 4.113581 2.849810 2.131058 6.527209 2.990607 4.531659 4.285755 5.097688 1.114965 2.165143 2.953391 2.167508 2.748634 4.188294 5.208541 2.750442 4.967790 5.096163 4.720847 4.637408 5.414443 6.081963 0.000000 2.498308 5.722204 4.000039 3.413962 5.163492 4.815121 6.219515 5.125647 6.226165 2.143610 2.649211 4.611145 1.104321 2.186451 2.793833 4.239820 4.978088 6.854758 6.805698 4.996259 5.598536 6.269392 7.216423 2.536392 0.000000 3.017738 4.810055 3.986431 2.691718 5.189205 4.590247 5.874687 5.099147 5.857810 2.169744 2.852431 3.933508 1.107819 2.193487 2.818087 4.254842 5.049626 6.723399 6.219312 4.919868 5.867757 5.611558 6.918326 3.081098 1.766571 0.000000 4.328246 2.564152 3.728938 1.023337 6.298764 3.379038 4.620410 5.044933 5.216511 2.167637 3.350056 2.061954 2.602789 2.846220 4.131103 5.006694 3.755242 5.454588 4.612524 5.353863 5.860988 5.008596 6.307113 2.789935 3.673276 2.624387 0.000000 4.970393 4.726960 5.216572 2.843240 4.153985 5.158917 6.595770 6.625058 7.146538 2.862927 4.344454 4.128475 2.201971 1.111774 2.175710 2.786425 5.228543 7.303925 6.738544 6.808455 7.292338 7.028432 8.240632 3.092832 3.113944 2.565795 2.249107 0.000000 4.637906 5.622226 5.183427 3.502569 4.169697 5.316533 6.861585 6.602266 7.409274 2.803728 4.173348 4.742905 2.179755 1.110112 2.180623 2.812857 5.113748 7.379610 7.243465 6.824115 7.031915 7.525898 8.449152 2.503818 2.544615 3.103844 3.394949 1.775886 0.000000 5.050503 7.376059 6.475251 5.115708 2.692306 7.043274 8.519551 7.678174 8.674620 4.239124 5.174229 6.479714 2.809949 2.189517 1.106643 2.163071 7.094611 9.172731 8.953746 7.535360 8.171525 8.616238 9.707190 4.397562 2.585147 3.161197 4.890214 3.098368 2.537233 0.000000 5.306994 6.692414 6.458342 4.658559 2.719080 6.889423 8.268849 7.649894 8.405726 4.242864 5.267906 6.013724 2.787399 2.180127 1.111022 2.177289 7.147763 9.075731 8.515126 7.469000 8.350197 8.138332 9.479834 4.731259 3.105264 2.583595 4.153033 2.538051 3.096473 1.777179 0.000000 7.059119 7.057262 7.670659 5.348265 2.185528 7.664180 9.104303 9.059079 9.640079 5.255842 6.670154 6.603450 4.211950 2.769415 2.175760 1.119543 7.658773 9.794161 9.204951 9.146636 9.698207 9.471700 10.736802 5.345726 4.754183 4.430085 4.645769 2.513759 3.094859 3.083660 2.548615 0.000000 6.880100 7.771137 7.723509 5.804389 2.100368 7.857600 9.386008 9.114521 9.914588 5.295721 6.625616 7.088758 4.250347 2.821340 2.170989 1.107531 7.672722 9.942029 9.669335 9.220839 9.577752 9.919715 10.976793 5.108601 4.439534 4.799689 5.369705 3.139542 2.604880 2.491849 3.087545 1.785668 0.000000 7.738859 8.909845 8.952476 7.002954 1.025171 9.299574 10.716661 10.179264 10.939098 6.636617 7.748534 8.348093 5.214363 4.196432 2.750234 2.110701 9.442630 11.488136 10.911585 10.001455 10.836040 10.668667 12.019188 6.919050 5.380407 5.136796 6.373743 4.394497 4.721959 3.043793 2.553773 2.555744 2.990974 0.000000 8.560086 9.562642 9.660685 7.661012 1.024197 9.891968 11.379412 10.980969 11.771229 7.244212 8.481517 8.988319 5.951301 4.670894 3.402012 2.119423 9.849926 12.042503 11.596313 10.926955 11.536551 11.623238 12.852506 7.273222 6.079250 6.154477 7.066017 4.870683 4.824760 3.597759 3.712413 2.605315 2.396284 1.698268 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H19N3O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.724598"
                                 y3="-2.484656"
                                 z3="-0.171863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.899571"
                                 y3="2.721079"
                                 z3="-0.520802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.248636"
                                 y3="-0.776292"
                                 z3="0.276658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.278059"
                                 y3="1.084604"
                                 z3="-0.134772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-6.493248"
                                 y3="-0.036992"
                                 z3="-0.284126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.529349"
                                 y3="0.634321"
                                 z3="0.667234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.023344"
                                 y3="0.849575"
                                 z3="0.310159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.47704"
                                 y3="-1.489048"
                                 z3="-0.144225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.382269"
                                 y3="-0.333455"
                                 z3="-0.633471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.129866"
                                 y3="-0.227186"
                                 z3="0.429919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.97709"
                                 y3="-1.283169"
                                 z3="0.149062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.557268"
                                 y3="1.592487"
                                 z3="-0.060201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.489058"
                                 y3="-0.674088"
                                 z3="-0.140565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.681506"
                                 y3="0.181138"
                                 z3="0.343518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.030171"
                                 y3="-0.336472"
                                 z3="-0.203827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.234093"
                                 y3="0.508796"
                                 z3="0.259796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.361356"
                                 y3="0.769563"
                                 z3="1.757141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.639554"
                                 y3="0.815793"
                                 z3="1.225545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.154105"
                                 y3="1.836522"
                                 z3="-0.16306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.220015"
                                 y3="-2.232037"
                                 z3="-0.916865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.928064"
                                 y3="-2.026526"
                                 z3="0.713359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.129962"
                                 y3="-0.077971"
                                 z3="-1.678194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.453141"
                                 y3="-0.592806"
                                 z3="-0.591146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.226052"
                                 y3="-0.136977"
                                 z3="1.537059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.634375"
                                 y3="-1.728762"
                                 z3="0.152814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.433596"
                                 y3="-0.66998"
                                 z3="-1.246987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.43608"
                                 y3="1.664774"
                                 z3="-0.582687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.555182"
                                 y3="1.243875"
                                 z3="0.042397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.708773"
                                 y3="0.176365"
                                 z3="1.453285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.196052"
                                 y3="-1.383341"
                                 z3="0.114304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.995832"
                                 y3="-0.345355"
                                 z3="-1.314283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.045999"
                                 y3="1.578127"
                                 z3="-0.013205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.295496"
                                 y3="0.470413"
                                 z3="1.364957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.532256"
                                 y3="-0.048248"
                                 z3="-1.308494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-7.343989"
                                 y3="0.358559"
                                 z3="0.126676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a34" order="S"/>
                           <bond atomRefs2="a5 a35" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 19 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">206.13659999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H19N3O2/c12-6-2-1-4-8-11(16)14-7-3-5-9(14)10(15)13-8/h8-9,13H,1-7,12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,9,13,7,16,8,10,6,12,11,5,4,3,2,1/CRV:10.3,11.3,15.1,16.1/rA:35O1O1NNNCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s3;s7s8;s4;s1s3s10;s2s4s6;s10;s13;s14;s5s15;s6;s7;s7;s8;s8;s9;s9;s10;s13;s13;s4;s14;s14;s15;s15;s16;s16;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2122401 0.2089389 0.1841022</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= 9045 NPrTT= 45543 LenC2= 7917 LenP2D= 25822.</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= 198 RedAO= T EigKep= 1.95D-03 NBF= 198</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198</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= 192 192 192 192 192 MxSgAt= 35 MxSgA2= 35.</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">-743.930257471365</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-743.660079886669</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.270177584697</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-744.175468574042</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.515388687373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-744.251884000796</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.076415426754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-744.326471100458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.074587099662</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-744.335586023646</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009114923188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-744.336172690876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000586667230</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-744.336214339458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041648582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-744.336222911558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008572100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-744.336197335613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000025575945</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-744.336196033851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001301762</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-744.336197727822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001693971</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-744.336197736151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008329</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-744.336197769655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-744.336197772492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002837</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-744.336197772942</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000450</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-744.336197772950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</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">-744.336197773</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.407049438058e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.979091463833e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.372260541117e+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=198153691.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      138940 IEndB=      138940 NGot=   402653184 MDV=   208439694</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   208439694 LenY=   208400049</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=  19701 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=    35.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     36 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=11111111111111111111111111111111111</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= 402652632 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=198025033.</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= 19701 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 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 0 Test12= 8.36D-15 1.00D-09 XBig12= 1.71D+02 4.32D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 105 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 1 Test12= 8.36D-15 1.00D-09 XBig12= 5.22D+01 1.62D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 2 Test12= 8.36D-15 1.00D-09 XBig12= 1.02D-01 2.20D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 3 Test12= 8.36D-15 1.00D-09 XBig12= 3.70D-05 6.57D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">57 vectors produced by pass 4 Test12= 8.36D-15 1.00D-09 XBig12= 2.24D-09 3.66D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 8.36D-15 1.00D-09 XBig12= 1.10D-13 2.47D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 8.36D-15 1.00D-09 XBig12= 1.38D-16 1.09D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 483 with 108 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 140.60 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">182.857 9.132 134.742 0.490 1.655 104.215</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">248.003 39.232 254.969 2.241 0.474 182.947</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">PT1915.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Nov  2 08:38:28 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="61">-18.74148 -18.73540 -14.03983 -14.03659 -13.97027 -10.00835 -10.00167 -9.96305 -9.96162 -9.93981 -9.92032 -9.91054 -9.90960 -9.90464 -9.90439 -9.89270 -0.95889 -0.94653 -0.88015 -0.85322 -0.79620 -0.73594 -0.72876 -0.69697 -0.68436 -0.62755 -0.59275 -0.58198 -0.54840 -0.53371 -0.52747 -0.49717 -0.48431 -0.46146 -0.45441 -0.44313 -0.41839 -0.41237 -0.40501 -0.39924 -0.38775 -0.38296 -0.36607 -0.36360 -0.35801 -0.34890 -0.34255 -0.33062 -0.32718 -0.32088 -0.31319 -0.31106 -0.30239 -0.29898 -0.29417 -0.28707 -0.23288 -0.22783 -0.20170 -0.19849 -0.17260</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="137">-0.03630 -0.02657 0.05176 0.06298 0.06826 0.07681 0.07967 0.08624 0.09455 0.09803 0.10479 0.11393 0.11787 0.12188 0.13503 0.13816 0.13919 0.14498 0.15803 0.16295 0.16648 0.17838 0.18375 0.18695 0.19021 0.19767 0.20006 0.20980 0.21293 0.21661 0.22149 0.22842 0.23404 0.24305 0.24925 0.25192 0.26351 0.27369 0.28509 0.28822 0.29328 0.29920 0.30549 0.31567 0.32974 0.33765 0.34093 0.35618 0.35904 0.36765 0.38393 0.39021 0.39669 0.40894 0.41669 0.42176 0.42778 0.43587 0.44248 0.45138 0.46111 0.47604 0.48060 0.48823 0.49585 0.50306 0.51286 0.51938 0.52488 0.53218 0.58436 0.59760 0.62554 0.63210 0.64410 0.67815 0.70105 0.76511 0.76794 0.78904 0.80800 0.82252 0.83281 0.84937 0.85670 0.86383 0.88477 0.89166 0.90804 0.91446 0.94017 0.94681 0.96514 0.97789 0.98611 0.98969 0.99903 1.01213 1.03463 1.04013 1.06575 1.07520 1.10003 1.12252 1.13642 1.15149 1.16378 1.17995 1.19196 1.21332 1.21524 1.26402 1.27340 1.30519 1.40060 1.41517 1.44936 1.49516 1.58539 1.66590 1.69468 22.38890 22.46226 22.49764 22.52700 22.57124 22.59396 22.61216 22.62818 22.65581 22.66833 22.67953 31.46859 31.47819 31.51858 41.54777 41.56204</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="35">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O N N N 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="35">-0.269413 -0.257808 -0.176084 -0.383416 -0.571063 -0.152372 -0.486656 -0.365535 -0.453713 -0.125859 0.192588 0.154237 -0.458677 -0.369188 -0.353888 -0.394025 0.267127 0.218390 0.277558 0.266645 0.225061 0.235424 0.232449 0.243184 0.250975 0.220511 0.327773 0.177533 0.195296 0.225809 0.186916 0.177339 0.207070 0.260705 0.275104</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">O O N N N C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.269413 -0.257808 -0.176084 -0.055643 -0.035254 0.114755 0.009292 0.126171 0.014160 0.117325 0.192588 0.154237 0.012810 0.003640 0.058838 -0.009616</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">-1.24638294e-01 4.45962137e-01 5.04415191e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.82857361e+02 9.13157532e+00 1.34741778e+02 4.90163491e-01 1.65504888e+00 1.04215204e+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">-0.0009 -0.0008 0.0001 2.2315 6.1392 11.0666 31.0316 42.9541 47.7461</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="99">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="99">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="99">31.0276 42.9497 47.6100 73.9529 92.8414 116.5425 127.7575 129.0118 143.3714 188.2540 204.3600 236.5411 255.5523 276.7041 331.1545 353.8849 395.6985 438.9279 455.9325 473.8141 490.5170 547.8924 592.3591 606.5475 616.8510 655.0753 659.7343 732.3453 761.5033 780.5340 799.1683 840.9249 865.7337 894.1480 915.3592 918.3915 937.8793 974.7251 994.7566 1025.8379 1032.7310 1058.0351 1082.4690 1088.3587 1093.9833 1106.6446 1121.1929 1150.1517 1164.4239 1169.3084 1177.2051 1215.7129 1229.5582 1234.9080 1258.5163 1263.7041 1273.3771 1280.5101 1288.7585 1294.8311 1302.9723 1307.0101 1313.2698 1332.5478 1333.7474 1352.0022 1358.8797 1380.0080 1388.7855 1407.5020 1459.9456 1464.3646 1469.0832 1476.7494 1478.5217 1492.6380 1492.7413 1610.6631 1638.5740 1639.0185 2856.8120 2913.0603 2944.5831 2947.0257 2962.1129 2985.3263 2990.9330 3002.4282 3008.1021 3020.0297 3024.6887 3046.9233 3072.4315 3080.5689 3086.7959 3100.7111 3456.5223 3530.4095 3584.2941</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="99">4.4939 4.1317 1.7976 4.1440 2.9477 4.2906 3.0981 2.1388 3.6726 2.7211 4.2298 1.2654 2.5971 2.5521 5.0338 3.8207 4.3027 4.0937 3.5512 6.2838 3.5502 2.0708 1.3397 2.1124 2.6299 2.5391 4.7078 1.2395 1.9260 3.1246 1.5714 3.2910 1.9574 1.7186 1.8950 2.0849 2.4755 2.4174 1.9782 2.8752 2.1106 2.7911 2.1131 1.7749 2.0989 2.4810 2.2873 1.4722 2.9042 1.7600 1.7279 1.3073 1.4049 1.3606 1.2984 1.4397 1.3469 1.2885 1.0879 1.2476 1.3703 1.2559 1.2568 1.5220 1.4585 2.9377 1.6349 2.4962 1.4768 2.7872 1.0814 1.0758 1.0825 1.0930 1.0946 1.0905 1.0867 10.9738 2.3834 1.5823 1.0717 1.0813 1.0604 1.0828 1.0665 1.0678 1.0855 1.0737 1.0857 1.0612 1.0639 1.1004 1.0992 1.0969 1.1015 1.1053 1.0449 1.0768 1.0976</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="99">0.0025 0.0045 0.0024 0.0134 0.0150 0.0343 0.0298 0.0210 0.0445 0.0568 0.1041 0.0417 0.0999 0.1151 0.3252 0.2819 0.3969 0.4647 0.4349 0.8312 0.5033 0.3663 0.2770 0.4579 0.5896 0.6420 1.2073 0.3917 0.6580 1.1216 0.5913 1.3712 0.8644 0.8096 0.9355 1.0361 1.2829 1.3532 1.1533 1.7827 1.3262 1.8409 1.4588 1.2387 1.4800 1.7902 1.6941 1.1474 2.3200 1.4178 1.4109 1.1384 1.2514 1.2225 1.2117 1.3546 1.2868 1.2448 1.0646 1.2324 1.3707 1.2641 1.2771 1.5924 1.5287 3.1638 1.7787 2.8009 1.6782 3.2532 1.3580 1.3592 1.3765 1.4044 1.4098 1.4315 1.4266 16.7732 3.7704 2.5044 5.1531 5.4063 5.4169 5.5408 5.5134 5.6071 5.7214 5.7026 5.7881 5.7026 5.7348 6.0190 6.1133 6.1333 6.1839 6.2613 7.3550 7.9071 8.3083</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="99">0.8107 1.9812 2.4690 0.9129 1.7638 5.7261 0.9257 0.3046 2.0984 4.0964 6.1379 48.7354 4.3397 4.3128 21.4097 2.7038 5.9901 5.6948 24.4795 1.4545 9.4170 17.0580 198.0503 41.3864 28.3756 41.9199 9.4024 10.8188 2.8568 1.2500 8.6372 7.8201 6.3686 5.6722 12.1215 1.5235 1.3934 0.6912 4.9172 0.7540 0.5684 4.7000 0.4100 1.6482 5.1516 1.9660 36.3571 1.2352 6.6055 11.0595 11.4950 12.6570 0.1326 36.2850 37.5040 6.7467 1.3551 0.6336 0.8035 2.2463 0.8578 17.9546 4.1651 16.2729 5.6346 149.4857 3.9631 107.3722 7.9140 15.3447 1.8178 0.2131 10.6233 25.5384 11.3434 5.9330 5.1603 314.4102 237.4097 148.3703 113.0705 29.0429 35.1331 26.0854 26.7551 41.9312 5.2488 34.1438 33.4692 27.9655 32.9874 58.1413 35.1639 15.1203 11.1250 32.0271 1.2107 26.3153 0.2714</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="35">8 8 7 7 7 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>
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               <property>
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                        z3="-0.066072"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.296606"
                        y3="-0.355426"
                        z3="0.491839"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.236996"
                        y3="-0.184127"
                        z3="-0.466581"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.877749"
                        y3="-1.254542"
                        z3="-0.290825"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.456302"
                        y3="1.598593"
                        z3="0.127139"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.58304"
                        y3="-0.678542"
                        z3="0.09582"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.787098"
                        y3="0.207033"
                        z3="-0.2962"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.122958"
                        y3="-0.356062"
                        z3="0.237475"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.338039"
                        y3="0.517969"
                        z3="-0.134679"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.223874"
                        y3="0.920842"
                        z3="-1.764416"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.512596"
                        y3="0.934351"
                        z3="-1.278113"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.054218"
                        y3="1.843461"
                        z3="0.194701"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.144416"
                        y3="-2.274408"
                        z3="0.652232"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.817784"
                        y3="-1.941522"
                        z3="-0.97164"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.065688"
                        y3="-0.181985"
                        z3="1.558129"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.366886"
                        y3="-0.606846"
                        z3="0.407516"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.356506"
                        y3="-0.009371"
                        z3="-1.561261"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.732308"
                        y3="-1.708046"
                        z3="-0.274809"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.504452"
                        y3="-0.759354"
                        z3="1.197889"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.525823"
                        y3="1.623204"
                        z3="0.694791"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.656674"
                        y3="1.243911"
                        z3="0.083161"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.837566"
                        y3="0.287543"
                        z3="-1.402238"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.293319"
                        y3="-1.375955"
                        z3="-0.156802"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.065377"
                        y3="-0.450214"
                        z3="1.343002"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.14646"
                        y3="1.56381"
                        z3="0.21588"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.42247"
                        y3="0.56449"
                        z3="-1.238007"/>
                  <atom elementType="H"
                        id="a34"
                        x3="6.601969"
                        y3="-0.162794"
                        z3="1.412609"/>
                  <atom elementType="H"
                        id="a35"
                        x3="7.444377"
                        y3="0.350244"
                        z3="0.030128"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a34" order="S"/>
                  <bond atomRefs2="a5 a35" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">206.13659999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H19N3O2/c12-6-2-1-4-8-11(16)14-7-3-5-9(14)10(15)13-8/h8-9,13H,1-7,12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,9,13,7,16,8,10,6,12,11,5,4,3,2,1/CRV:10.3,11.3,15.1,16.1/rA:35O1O1NNNCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s3;s7s8;s4;s1s3s10;s2s4s6;s10;s13;s14;s5s15;s6;s7;s7;s8;s8;s9;s9;s10;s13;s13;s4;s14;s14;s15;s15;s16;s16;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
