<?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-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000147986</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.7322"
                        y3="-0.1889"
                        z3="-0.8623"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.4731"
                        y3="-2.5933"
                        z3="-0.0347"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-3.2837"
                        y3="2.2613"
                        z3="0.1269"/>
                  <atom elementType="C"
                        id="a4"
                        x3="3.0443"
                        y3="-0.0206"
                        z3="-0.2630"/>
                  <atom elementType="C" id="a5" x3="4.0956" y3="0.7790" z3="0.5012"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.6635"
                        y3="0.6087"
                        z3="-0.1443"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.5621"
                        y3="-0.1861"
                        z3="-0.4108"/>
                  <atom elementType="C" id="a8" x3="5.4648" y3="0.1239" z3="0.4159"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.1713"
                        y3="-1.3666"
                        z3="0.0015"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.2563"
                        y3="1.0189"
                        z3="-0.3718"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.5742"
                        y3="1.0432"
                        z3="0.0845"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.4892"
                        y3="-1.3422"
                        z3="0.4577"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.1906"
                        y3="-0.1375"
                        z3="0.4992"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.3205"
                        y3="-0.0983"
                        z3="-1.3220"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.0047"
                        y3="-1.0509"
                        z3="0.1126"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.8058"
                        y3="0.8652"
                        z3="1.5549"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.1560"
                        y3="1.7962"
                        z3="0.0971"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.3826"
                        y3="0.6791"
                        z3="0.9146"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.6716"
                        y3="1.6177"
                        z3="-0.5722"/>
                  <atom elementType="H"
                        id="a20"
                        x3="5.4454"
                        y3="-0.8833"
                        z3="0.8444"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.7996"
                        y3="0.0489"
                        z3="-0.6236"/>
                  <atom elementType="H"
                        id="a22"
                        x3="6.2025"
                        y3="0.7139"
                        z3="0.9687"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.7807"
                        y3="1.9388"
                        z3="-0.7032"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.9812"
                        y3="-2.2551"
                        z3="0.7838"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.2172"
                        y3="-0.1314"
                        z3="0.8568"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.4842"
                        y3="-2.6168"
                        z3="-0.3605"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.9261"
                        y3="-3.4449"
                        z3="0.2689"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.2394"
                        y3="2.2792"
                        z3="0.4569"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.8378"
                        y3="3.1177"
                        z3="-0.1740"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
               </bondArray>
               <formula concise="C 10 H 16 N 2 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">164.11979999999994</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/C10H16N2O/c1-2-3-6-13-10-7-8(11)4-5-9(10)12/h4-5,7H,2-3,6,11-12H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,5,4,13,12,6,10,11,9,7,3,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3/rA:29ONNCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s1;s5;s2s7;s7;s3s10;s9;s11s12;s4;s4;s5;s5;s6;s6;s8;s8;s8;s10;s12;s13;s2;s2;s3;s3;/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-27972.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=000147986.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) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000147986</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">16 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">15.9949146 14.0030740 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">0 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 8 9 10 10 11 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">6 7 9 26 27 11 28 29 5 6 14 15 8 16 17 18 19 9 10 20 21 22 12 11 23 13 13 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.4209 1.3708 1.4119 1.0115 1.0112 1.4103 1.0112 1.0113 1.526 1.5221 1.0972 1.0973 1.5202 1.0962 1.0962 1.0978 1.096 1.3909 1.3912 1.0947 1.0947 1.0945 1.3948 1.3949 1.0873 1.395 1.3946 1.0871 1.0871</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">6 9 9 26 11 11 28 5 5 5 6 6 14 4 4 4 8 8 16 1 1 1 4 4 18 1 1 9 5 5 5 20 20 21 2 2 7 7 7 11 3 3 10 9 9 13 11 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">7 26 27 27 28 29 29 6 14 15 14 15 15 8 16 17 16 17 17 4 18 19 18 19 19 9 10 10 20 21 22 21 22 22 7 12 12 11 23 23 10 13 13 13 24 24 12 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">116.825 119.765 120.1612 120.0728 120.0369 120.0425 119.9205 111.672 110.3067 110.208 109.4462 109.1934 105.8407 111.5055 109.904 109.8514 109.021 109.2418 107.2139 108.8505 110.8362 108.9248 109.5036 110.0886 108.629 120.6264 118.8258 120.5478 111.0105 110.9938 110.2683 108.3053 108.072 108.0843 120.8761 119.3934 119.7306 119.717 120.397 119.8837 120.0135 119.9871 119.9993 120.0021 120.7328 119.2651 120.0032 120.6845 119.3122</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="64">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">7 7 7 6 6 26 26 27 27 28 28 29 29 6 6 6 14 14 14 15 15 15 5 5 5 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 1 1 10 10 1 1 9 9 2 2 7 7 7 7 23 23 3 3 10 10 9 9 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">6 6 6 7 7 9 9 9 9 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="64">4 18 19 9 10 7 12 7 12 10 13 10 13 8 16 17 8 16 17 8 16 17 1 18 19 1 18 19 1 18 19 20 21 22 20 21 22 20 21 22 2 12 2 12 11 23 11 23 13 24 13 24 3 13 3 13 12 25 12 25 11 25 11 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="64">150.8112 30.3197 -89.1401 -119.9859 60.0014 0.2644 -179.7203 179.9115 -0.0732 179.9483 -0.0612 0.0414 -179.9681 178.2376 57.2253 -60.5073 -59.8221 179.1656 61.433 56.6878 -64.3245 177.9429 -179.3507 -58.0412 61.3238 58.2148 179.5242 -61.1107 -57.2159 64.0936 -176.5414 -60.3454 60.1691 179.9142 61.1807 -178.3048 -58.5597 178.0454 -61.4401 58.305 0.0105 179.9951 -179.9766 0.0081 -179.9917 0.5714 -0.0044 -179.4414 179.9798 -0.0172 -0.0051 179.9979 179.9883 -0.0022 -0.5718 179.4377 -179.9854 0.01 0.0051 -179.9995 -0.0014 -179.9969 179.9956 0.0001</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">152</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">174</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 6105 NPrTT= 30702 LenC2= 5571 LenP2D= 18570.</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= 162 RedAO= T EigKep= 3.29D-04 NBF= 162</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 13 out of a maximum of 152</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="81">0.00162 0.00285 0.00458 0.00515 0.00541 0.01531 0.01552 0.01559 0.01777 0.01956 0.02006 0.02137 0.02159 0.02162 0.02170 0.02176 0.02201 0.02431 0.03625 0.03669 0.04908 0.04925 0.05472 0.05561 0.05616 0.05877 0.08307 0.08357 0.11261 0.12187 0.12208 0.14149 0.15240 0.15942 0.16000 0.16001 0.16002 0.16004 0.16017 0.16031 0.16069 0.16152 0.21682 0.21898 0.22043 0.22458 0.22834 0.23729 0.24906 0.25080 0.25324 0.29735 0.30091 0.30233 0.31170 0.33938 0.33992 0.34048 0.34106 0.34119 0.34228 0.34277 0.34300 0.34920 0.35153 0.35199 0.36233 0.38397 0.42594 0.43320 0.43875 0.44112 0.45700 0.45748 0.45763 0.45810 0.45845 0.46616 0.47268 0.52817 0.55411</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-9.54612340D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00142187 0.00000529 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000520 0.00000216 0.00000216</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="142">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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="142">2.77588 2.67635 2.64732 1.91815 1.91555 2.65964 1.91711 1.91690 2.92251 2.89284 2.09225 2.09246 2.91732 2.09593 2.09630 2.09955 2.09938 2.70012 2.66161 2.09025 2.09030 2.08860 2.67384 2.69311 2.06977 2.68001 2.67201 2.07326 2.07241 2.05769 2.07418 2.11201 2.09678 2.10315 2.11274 2.06721 1.95715 1.91732 1.91714 1.90298 1.90026 1.86667 1.96218 1.90992 1.91122 1.91068 1.90978 1.85710 1.87586 1.91177 1.91265 1.93526 1.93562 1.89263 1.98404 2.17430 2.12484 1.93719 1.93647 1.94439 1.87875 1.88217 1.88224 2.07892 2.15751 2.04676 2.09816 2.10307 2.08196 2.09847 2.11541 2.06930 2.12304 2.07775 2.08240 2.10427 2.09236 2.08655 3.13898 1.03500 -1.03930 -3.12937 0.01253 -0.00792 3.13626 -3.12732 0.01686 3.13800 -0.00415 0.01033 -3.13182 -3.13229 1.02385 -1.00549 -1.01325 -3.14029 1.11356 1.03541 -1.09163 -3.12097 -3.11828 -1.02921 1.07456 1.03765 3.12671 -1.05270 -0.99312 1.09595 -3.08346 -1.04767 1.04047 3.13779 1.07894 -3.11611 -1.01878 3.10789 -1.08716 1.01017 0.00279 -3.14123 -3.13911 0.00006 3.14065 -0.00099 -0.00061 3.14094 3.13968 -0.00147 0.00063 -3.14052 3.14152 0.00047 -0.00003 -3.14108 -3.14084 0.00043 0.00020 3.14147 -0.00077 3.14114 3.14037 -0.00090</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="142">-0.00003 -0.00014 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00002 0.00003 0.00005 0.00004 0.00001 0.00001 0.00001 0.00000 0.00003 0.00002 0.00002 0.00003 0.00001 0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00002 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="142">0.00009 -0.00030 0.00017 -0.00003 0.00000 0.00015 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00002 0.00006 0.00000 -0.00002 -0.00003 -0.00002 0.00004 0.00004 0.00001 -0.00001 0.00002 -0.00007 0.00009 0.00003 -0.00011 0.00016 -0.00003 -0.00002 -0.00004 0.00023 -0.00013 0.00005 -0.00001 -0.00007 0.00012 0.00015 0.00003 0.00001 -0.00015 0.00002 -0.00007 0.00000 0.00008 -0.00004 -0.00003 -0.00002 0.00000 0.00003 -0.00006 -0.00003 0.00001 0.00002 0.00003 0.00020 -0.00001 -0.00018 0.00002 0.00003 0.00004 0.00000 -0.00006 -0.00003 0.00004 -0.00026 0.00022 0.00000 0.00024 -0.00024 -0.00018 0.00005 0.00013 -0.00007 0.00009 -0.00001 -0.00009 0.00013 -0.00004 -0.00103 -0.00103 -0.00101 0.00006 -0.00002 0.00366 0.00306 -0.00596 -0.00657 0.00239 0.00265 -0.00198 -0.00172 -0.00002 -0.00004 -0.00007 -0.00009 -0.00011 -0.00014 -0.00015 -0.00017 -0.00020 -0.00168 -0.00174 -0.00168 -0.00172 -0.00177 -0.00171 -0.00156 -0.00161 -0.00156 0.00079 0.00082 0.00082 0.00087 0.00090 0.00090 0.00085 0.00088 0.00089 -0.00073 -0.00016 -0.00065 -0.00008 0.00022 0.00077 0.00013 0.00068 0.00051 0.00042 -0.00009 -0.00018 0.00024 -0.00001 -0.00031 -0.00056 -0.00040 -0.00014 -0.00015 0.00012 0.00020 -0.00007 0.00029 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="142">-0.00013 -0.00010 -0.00008 0.00001 0.00000 -0.00007 0.00001 0.00001 -0.00003 -0.00003 0.00001 0.00000 -0.00003 0.00001 0.00002 0.00005 0.00004 -0.00003 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00005 0.00002 0.00001 0.00016 -0.00002 0.00007 0.00003 0.00002 0.00000 0.00000 -0.00010 0.00003 0.00000 0.00000 0.00005 0.00002 -0.00002 0.00002 0.00003 0.00000 -0.00003 0.00000 -0.00003 0.00007 0.00008 0.00004 -0.00009 -0.00006 -0.00011 0.00018 -0.00007 -0.00002 -0.00002 -0.00005 0.00002 0.00004 0.00003 -0.00015 0.00014 0.00001 0.00007 -0.00012 0.00004 0.00005 -0.00001 -0.00004 0.00005 -0.00007 0.00003 -0.00002 -0.00001 0.00003 0.00071 0.00064 0.00063 0.00064 0.00030 0.00155 0.00122 -0.00242 -0.00275 0.00027 0.00033 -0.00137 -0.00131 -0.00079 -0.00079 -0.00082 -0.00084 -0.00083 -0.00086 -0.00079 -0.00079 -0.00081 -0.00027 -0.00018 -0.00029 -0.00024 -0.00016 -0.00027 -0.00029 -0.00021 -0.00032 -0.00014 -0.00014 -0.00015 -0.00013 -0.00014 -0.00014 -0.00015 -0.00015 -0.00015 -0.00064 -0.00034 -0.00031 -0.00001 0.00031 0.00018 -0.00005 -0.00019 0.00037 0.00029 0.00004 -0.00003 0.00014 0.00008 0.00027 0.00020 -0.00010 -0.00013 -0.00004 -0.00007 -0.00002 0.00001 0.00005 0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="142">-0.00004 -0.00040 0.00009 -0.00002 0.00000 0.00008 -0.00001 -0.00001 -0.00005 -0.00001 0.00002 0.00003 0.00003 0.00001 0.00001 0.00001 0.00002 0.00001 0.00007 0.00001 0.00000 0.00001 -0.00006 0.00008 0.00001 -0.00008 0.00011 -0.00001 -0.00001 0.00011 0.00019 -0.00008 0.00006 0.00001 -0.00007 0.00012 0.00005 0.00006 0.00001 -0.00015 0.00006 -0.00004 -0.00002 0.00009 -0.00001 -0.00003 -0.00004 0.00001 -0.00001 0.00000 0.00005 0.00005 -0.00007 -0.00003 0.00008 0.00017 -0.00025 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00011 -0.00011 0.00022 0.00008 0.00012 -0.00020 -0.00014 0.00004 0.00009 -0.00003 0.00001 0.00001 -0.00011 0.00012 -0.00001 -0.00033 -0.00039 -0.00038 0.00070 0.00027 0.00522 0.00428 -0.00838 -0.00932 0.00266 0.00298 -0.00335 -0.00303 -0.00081 -0.00083 -0.00089 -0.00093 -0.00095 -0.00100 -0.00094 -0.00095 -0.00101 -0.00195 -0.00192 -0.00197 -0.00196 -0.00193 -0.00198 -0.00186 -0.00183 -0.00188 0.00065 0.00067 0.00068 0.00073 0.00076 0.00076 0.00070 0.00073 0.00074 -0.00137 -0.00050 -0.00096 -0.00008 0.00053 0.00096 0.00007 0.00050 0.00088 0.00071 -0.00004 -0.00021 0.00038 0.00006 -0.00004 -0.00036 -0.00050 -0.00027 -0.00019 0.00005 0.00018 -0.00005 0.00034 0.00011</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="142">2.77584 2.67595 2.64740 1.91813 1.91554 2.65972 1.91710 1.91690 2.92246 2.89283 2.09227 2.09249 2.91735 2.09594 2.09630 2.09956 2.09940 2.70014 2.66167 2.09026 2.09030 2.08862 2.67378 2.69320 2.06978 2.67993 2.67212 2.07325 2.07240 2.05780 2.07438 2.11193 2.09684 2.10316 2.11267 2.06733 1.95720 1.91738 1.91716 1.90283 1.90033 1.86662 1.96216 1.91001 1.91120 1.91066 1.90974 1.85710 1.87586 1.91177 1.91270 1.93531 1.93555 1.89260 1.98412 2.17447 2.12459 1.93719 1.93648 1.94438 1.87878 1.88215 1.88224 2.07881 2.15740 2.04698 2.09823 2.10319 2.08176 2.09834 2.11545 2.06940 2.12301 2.07776 2.08241 2.10416 2.09249 2.08654 3.13865 1.03462 -1.03968 -3.12868 0.01280 -0.00270 3.14054 -3.13571 0.00754 3.14065 -0.00118 0.00698 -3.13485 -3.13311 1.02302 -1.00638 -1.01417 -3.14124 1.11256 1.03448 -1.09259 -3.12198 -3.12023 -1.03113 1.07259 1.03569 3.12479 -1.05467 -0.99497 1.09412 -3.08534 -1.04703 1.04114 3.13847 1.07967 -3.11535 -1.01802 3.10859 -1.08642 1.01090 0.00141 3.14146 -3.14007 -0.00003 3.14118 -0.00004 -0.00053 3.14143 3.14056 -0.00076 0.00059 -3.14072 -3.14129 0.00053 -0.00007 -3.14143 -3.14134 0.00016 0.00002 3.14152 -0.00059 3.14109 3.14072 -0.00078</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">0.000135 0.000017 0.007205 0.001422</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">-3.333173e-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="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 8 9 10 10 11 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">6 7 9 26 27 11 28 29 5 6 14 15 8 16 17 18 19 9 10 20 21 22 12 11 23 13 13 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.4689 1.4163 1.4009 1.015 1.0137 1.4074 1.0145 1.0144 1.5465 1.5308 1.1072 1.1073 1.5438 1.1091 1.1093 1.111 1.1109 1.4288 1.4085 1.1061 1.1061 1.1052 1.4149 1.4251 1.0953 1.4182 1.414 1.0971 1.0967</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">6 9 9 26 11 11 28 5 5 5 6 6 14 4 4 4 8 8 16 1 1 1 4 4 18 1 1 9 5 5 5 20 20 21 2 2 7 7 7 11 3 3 10 9 9 13 11 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">7 26 27 27 28 29 29 6 14 15 14 15 15 8 16 17 16 17 17 4 18 19 18 19 19 9 10 10 20 21 22 21 22 22 7 12 12 11 23 23 10 13 13 13 24 24 12 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">117.8968 118.8419 121.0093 120.1365 120.5016 121.0513 118.4424 112.1362 109.8541 109.8442 109.0327 108.8771 106.9521 112.4244 109.4304 109.5046 109.4741 109.4222 106.4038 107.4791 109.5363 109.5867 110.8824 110.9028 108.4398 113.6773 124.5781 121.7445 110.9927 110.9516 111.4054 107.6447 107.8404 107.8443 119.1132 123.6162 117.2705 120.2156 120.4971 119.2873 120.2337 121.2039 118.5624 121.641 119.0462 119.3127 120.5659 119.8836 119.5505</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="63">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">7 7 7 6 6 26 26 27 27 28 28 29 29 6 6 6 14 14 14 15 15 15 5 5 5 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 1 1 10 10 1 1 9 9 2 2 7 7 7 7 23 23 3 3 10 10 9 9 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">6 6 6 7 7 9 9 9 9 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="63">4 18 19 9 10 7 12 7 12 10 13 10 13 8 16 17 8 16 17 8 16 17 1 18 19 1 18 19 1 18 19 20 21 22 20 21 22 20 21 22 2 12 2 12 11 23 11 23 13 24 13 24 3 13 3 13 12 25 12 25 11 25 11</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="63">179.85 59.3014 -59.5476 -179.2999 0.718 -0.4538 179.6946 -179.1825 0.9659 179.7939 -0.238 0.5919 -179.4401 -179.4672 58.6621 -57.6103 -58.0548 -179.9255 63.8021 59.3249 -62.5458 -178.8182 -178.6642 -58.9696 61.568 59.4529 179.1475 -60.315 -56.9014 62.7932 -176.6693 -60.0272 59.6143 179.7822 61.8186 -178.5398 -58.372 178.069 -62.2894 57.8784 0.1597 180.0207 -179.8577 0.0033 179.9457 -0.0569 -0.0349 179.9624 179.8904 -0.0842 0.0362 -179.9384 -180.0042 0.027 -0.0015 -179.9704 -179.9568 0.0246 0.0117 179.9931 -0.0443 179.9742 179.9302</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.7322"
                                 y3="-0.1889"
                                 z3="-0.8623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.4731"
                                 y3="-2.5933"
                                 z3="-0.0347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.2837"
                                 y3="2.2613"
                                 z3="0.1269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.0443"
                                 y3="-0.0206"
                                 z3="-0.2630">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a5" x3="4.0956" y3="0.7790" z3="0.5012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.6635"
                                 y3="0.6087"
                                 z3="-0.1443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.5621"
                                 y3="-0.1861"
                                 z3="-0.4108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="5.4648" y3="0.1239" z3="0.4159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.1713"
                                 y3="-1.3666"
                                 z3="0.0015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.2563"
                                 y3="1.0189"
                                 z3="-0.3718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.5742"
                                 y3="1.0432"
                                 z3="0.0845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.4892"
                                 y3="-1.3422"
                                 z3="0.4577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.1906"
                                 y3="-0.1375"
                                 z3="0.4992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.3205"
                                 y3="-0.0983"
                                 z3="-1.3220">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.0047"
                                 y3="-1.0509"
                                 z3="0.1126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.8058"
                                 y3="0.8652"
                                 z3="1.5549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.1560"
                                 y3="1.7962"
                                 z3="0.0971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.3826"
                                 y3="0.6791"
                                 z3="0.9146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.6716"
                                 y3="1.6177"
                                 z3="-0.5722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="5.4454"
                                 y3="-0.8833"
                                 z3="0.8444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.7996"
                                 y3="0.0489"
                                 z3="-0.6236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="6.2025"
                                 y3="0.7139"
                                 z3="0.9687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.7807"
                                 y3="1.9388"
                                 z3="-0.7032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.9812"
                                 y3="-2.2551"
                                 z3="0.7838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.2172"
                                 y3="-0.1314"
                                 z3="0.8568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.4842"
                                 y3="-2.6168"
                                 z3="-0.3605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.9261"
                                 y3="-3.4449"
                                 z3="0.2689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.2394"
                                 y3="2.2792"
                                 z3="0.4569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.8378"
                                 y3="3.1177"
                                 z3="-0.1740">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 16 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">164.11979999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H16N2O/c1-2-3-6-13-10-7-8(11)4-5-9(10)12/h4-5,7H,2-3,6,11-12H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,5,4,13,12,6,10,11,9,7,3,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3/rA:29ONNCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s1;s5;s2s7;s7;s3s10;s9;s11s12;s4;s4;s5;s5;s6;s6;s8;s8;s8;s10;s12;s13;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4952976 0.3527696 0.2979966</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
                            size="162">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="162">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="162">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  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  H  1S|2S|15  H  1S|2S|16  H  1S|2S|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="162">1.13215 0.85958 0.92861 0.89628 1.00586 1.26774 1.21824 0.17088 0.40709 0.40449 1.15900 0.83146 0.80623 0.75482 1.00248 0.94753 1.20925 0.25024 0.20423 0.54022 1.15901 0.83145 0.80693 0.75478 0.99378 0.95461 1.21057 0.24787 0.21579 0.54698 1.17425 0.81417 0.72813 0.59638 0.86438 0.89812 0.91954 0.04814 0.15652 0.18069 1.17425 0.81430 0.72578 0.58671 0.86749 0.89988 0.91203 0.04881 0.15264 0.16790 1.17436 0.81413 0.74765 0.59723 0.83072 0.87832 0.90347 0.03971 0.12813 0.16474 1.17426 0.81396 0.76594 0.24604 0.78641 0.95983 0.85380 0.00049 -0.03088 0.16547 1.17422 0.81434 0.72692 0.67045 0.88469 0.91374 0.92491 0.14798 0.20814 0.22736 1.17431 0.81402 0.76121 0.30982 0.91296 0.84955 0.84450 -0.08183 -0.04242 0.14985 1.17420 0.81409 0.73958 0.53561 0.90716 0.92483 0.85106 0.12983 0.21886 0.27257 1.17436 0.81408 0.76466 0.28577 0.90574 0.85437 0.82937 -0.20921 -0.12339 0.12164 1.17428 0.81411 0.74563 0.52188 0.89809 0.93059 0.82448 0.07503 0.15845 0.24620 1.17426 0.81414 0.74251 0.53311 0.91673 0.90835 0.83498 0.17908 0.11947 0.24892 0.51616 0.27239 0.51663 0.28549 0.51888 0.28332 0.51893 0.28209 0.51901 0.28178 0.52349 0.28313 0.51537 0.27186 0.51525 0.27133 0.51593 0.26588 0.51803 0.25714 0.51980 0.26094 0.52008 0.26212 0.49369 0.19721 0.49944 0.20963 0.49896 0.20637 0.49944 0.20802</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.3539 0.9020 1.2960</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.6182</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-68.3872 -64.1833 -84.5998</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.7799 -2.7992 -2.7983</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.0029 8.2068 -12.2097 -2.7799 -2.7992 -2.7983</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-78.7641 -11.8971 -5.4689 -36.2419 18.5444 14.5374 -3.1034 -0.1742 -1.2620 2.7121</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3749.8528 -659.0662 -197.8259 -70.7655 -90.7194 -39.2421 -29.7809 -1.0536 3.5391 -712.5794 -703.4224 -190.7199 5.4828 -15.1214 7.3631</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="0.794547"
                                 y3="-0.677204"
                                 z3="0.022834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.80211"
                                 y3="-2.822378"
                                 z3="-0.156855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.12092"
                                 y3="2.348372"
                                 z3="0.294784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.145299"
                                 y3="-0.109426"
                                 z3="0.082828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="4.217038"
                                 y3="0.996243"
                                 z3="0.226419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.723382"
                                 y3="0.455228"
                                 z3="0.135206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.594141"
                                 y3="-0.400468"
                                 z3="0.050454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="5.65394"
                                 y3="0.435595"
                                 z3="0.161315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.413713"
                                 y3="-1.566642"
                                 z3="-0.049212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.150219"
                                 y3="0.888589"
                                 z3="0.163924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.564846"
                                 y3="1.060452"
                                 z3="0.181325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.815783"
                                 y3="-1.377295"
                                 z3="-0.029637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.388875"
                                 y3="-0.089585"
                                 z3="0.08292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.285353"
                                 y3="-0.646744"
                                 z3="-0.875035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.264426"
                                 y3="-0.855751"
                                 z3="0.89208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.071154"
                                 y3="1.528808"
                                 z3="1.188308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.079262"
                                 y3="1.751805"
                                 z3="-0.574031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.544277"
                                 y3="0.989025"
                                 z3="1.093004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.547826"
                                 y3="1.165287"
                                 z3="-0.700971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="5.830703"
                                 y3="-0.296576"
                                 z3="0.971357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.834507"
                                 y3="-0.078996"
                                 z3="-0.801042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="6.40559"
                                 y3="1.239651"
                                 z3="0.261685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.502594"
                                 y3="1.768629"
                                 z3="0.239692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.472626"
                                 y3="-2.252967"
                                 z3="-0.103349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.480234"
                                 y3="0.017614"
                                 z3="0.094254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.211553"
                                 y3="-2.873928"
                                 z3="-0.168554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.355668"
                                 y3="-3.667315"
                                 z3="-0.241517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.127343"
                                 y3="2.47568"
                                 z3="0.304448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.529385"
                                 y3="3.1701"
                                 z3="0.356566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 16 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">164.11979999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H16N2O/c1-2-3-6-13-10-7-8(11)4-5-9(10)12/h4-5,7H,2-3,6,11-12H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,5,4,13,12,6,10,11,9,7,3,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3/rA:29ONNCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s1;s5;s2s7;s7;s3s10;s9;s11s12;s4;s4;s5;s5;s6;s6;s8;s8;s8;s10;s12;s13;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 2.680182 0.000000 4.955698 5.684850 0.000000 2.419092 4.795789 6.734329 0.000000 3.815143 6.318276 7.461807 1.546527 0.000000 1.468933 4.148025 5.203529 1.530825 2.553300 0.000000 1.416262 2.439647 3.741715 3.750888 5.012904 2.471904 0.000000 4.987103 7.238522 8.981910 2.568363 1.543778 3.930694 6.304745 0.000000 2.381743 1.400899 4.284883 4.788058 6.192714 3.736754 1.428843 7.348809 0.000000 2.500746 3.741037 2.455962 4.410679 5.368701 2.906236 1.408463 6.819223 2.478511 0.000000 3.785511 4.277614 1.407419 5.829586 6.782339 4.330973 2.456644 8.242530 2.877478 1.425135 0.000000 3.677957 2.481800 3.752193 6.095460 7.426966 4.897891 2.428230 8.663674 1.414934 2.818830 2.459692 0.000000 4.224917 3.770544 2.461772 6.534204 7.684369 5.141471 2.812160 9.058392 2.469903 2.444374 1.418201 1.413966 0.000000 2.647869 4.685779 7.167952 1.107171 2.186468 2.162101 3.995955 2.802799 4.858952 4.807389 6.185083 6.202602 6.765606 0.000000 2.624456 4.637305 7.169087 1.107285 2.186425 2.160172 3.975444 2.812715 4.824560 4.802294 6.177170 6.171752 6.745974 1.779555 0.000000 4.118370 6.670156 7.293558 2.182453 1.109116 2.788123 5.175112 2.180606 6.418491 5.359289 6.728289 7.573554 7.713177 3.099660 2.534695 0.000000 4.128642 6.702610 7.276906 2.183560 1.109313 2.781061 5.182949 2.180081 6.438967 5.351373 6.722552 7.591395 7.719804 2.544392 3.100449 1.776410 0.000000 2.117470 4.646985 4.924331 2.188681 2.809747 1.111034 2.755074 4.250137 4.072566 2.851944 4.209650 5.086248 5.149724 3.095200 2.530313 2.585644 3.128417 0.000000 2.118040 4.660443 4.918171 2.188871 2.830781 1.110943 2.757580 4.258658 4.081536 2.846762 4.207554 5.094752 5.153659 2.516497 3.093400 3.173123 2.601593 1.802617 0.000000 5.138817 7.186566 9.358688 2.834767 2.197778 4.258455 6.491338 1.106114 7.425374 7.126699 8.541131 8.771069 9.264598 3.163951 2.627686 2.544623 3.106708 4.476719 4.824600 0.000000 5.141772 7.210118 9.343052 2.830900 2.197275 4.250095 6.492758 1.106137 7.437407 7.117147 8.533026 8.781126 9.265651 2.612661 3.174165 3.106760 2.546419 4.809798 4.464739 1.785708 0.000000 5.934239 8.284093 9.590868 3.532917 2.202329 4.749146 7.192416 1.105241 8.313449 7.564592 8.972586 9.589943 9.885867 3.819227 3.828187 2.528208 2.524386 4.938246 4.952789 1.787212 1.787276 0.000000 2.776995 4.617825 2.682306 4.105950 4.782435 2.586679 2.179260 6.299686 3.469530 1.095276 2.181239 3.914105 3.436300 4.628735 4.637179 4.677238 4.653583 2.350660 2.335185 6.701571 6.682492 6.928442 0.000000 4.550574 2.731072 4.631903 6.958905 8.354463 5.864276 3.426527 9.518016 2.170967 3.915915 3.447296 1.097123 2.173001 6.988973 6.952048 8.536909 8.561002 6.091887 6.102995 9.567361 9.583093 10.483835 5.011188 0.000000 5.320826 4.653731 2.705619 7.626600 8.753155 6.219167 3.908764 10.143012 3.454563 3.442739 2.182614 2.175206 1.096670 7.853995 7.834479 8.752536 8.758938 6.183516 6.187652 10.352944 10.353974 10.955482 4.348428 2.491959 0.000000 2.280813 1.015040 6.212284 4.038876 5.583738 3.668947 2.610576 6.378191 2.089193 4.015158 4.828059 3.379937 4.558386 3.861050 3.810251 6.010130 6.043259 4.276691 4.287697 6.286253 6.311045 7.448002 4.714871 3.736713 5.517513 0.000000 3.692435 1.013663 6.292235 5.746519 7.281675 5.159247 3.367114 8.132082 2.110255 4.578521 4.898233 2.724155 4.127873 5.573534 5.525867 7.648169 7.682180 5.645541 5.656449 8.029749 8.055292 9.196122 5.523476 2.549702 4.842970 1.758116 0.000000 5.851921 6.272112 1.014489 7.721606 8.474875 6.192079 4.562922 9.992794 4.881519 3.376665 2.111734 4.083775 2.678618 8.129500 8.129083 8.300188 8.285172 5.916014 5.910629 10.358225 10.343449 10.605294 3.693631 4.791143 2.492147 6.904205 6.761408 0.000000 5.095258 6.257546 1.014381 6.559898 7.089205 5.050303 4.072817 8.630322 4.883248 2.672920 2.117211 4.572744 3.382182 7.063733 7.075486 6.852207 6.822887 4.679118 4.664902 9.071211 9.047175 9.141631 2.466913 5.523667 3.716556 6.657234 6.963158 1.743102 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4299596 0.3371417 0.2747329</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= 160 160 160 160 160 MxSgAt= 29 MxSgA2= 29.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 6105 NPrTT= 30702 LenC2= 5527 LenP2D= 18350.</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= 162 RedAO= T EigKep= 3.39D-04 NBF= 162</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162</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= 157 157 157 157 158 MxSgAt= 29 MxSgA2= 29.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-574.317160255559</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-574.415173521422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.098013265862</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-574.599248095641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.184074574219</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-574.600348858911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001100763270</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-574.612585156501</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012236297591</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-574.613339210162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000754053661</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-574.613359260695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020050533</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-574.613363087057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003826362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-574.613460093554</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000097006498</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-574.613459997064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000096491</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-574.613460300088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000303025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-574.613460346943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000046854</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-574.613460349884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002941</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-574.613460349946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-574.613460349950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</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">-574.613460350</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.724696053029e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.894338450538e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.697008327113e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=89430782.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       99284 IEndB=       99284 NGot=   402653184 MDV=   315387695</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   315387695 LenY=   315361010</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=  13203 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.39249495e-01 3.54893222e-01 5.09890745e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="29">8 7 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011256510 -0.032466853 -0.021485510</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001426017 0.007012542 -0.000456020</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002523831 -0.003459015 -0.000208987</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003086697 0.001350869 -0.001704150</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000161967 -0.001819981 -0.001641399</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018669239 0.009833458 0.007312012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012504091 0.020340114 0.000108653</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005507299 0.001466031 0.001911582</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013221507 -0.043362652 0.001137206</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000057136 0.006321137 -0.000992029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015717764 0.028083931 0.001146466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011996619 0.003563471 0.002389628</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010338765 -0.010595426 0.005473544</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001632119 0.000758173 -0.006738098</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000947565 -0.006033861 0.003855903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003259347 0.001837817 0.007355640</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000758734 0.007841755 -0.001971883</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003466378 0.001462811 0.007385418</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002039528 0.010453146 -0.001069588</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000622047 -0.006773139 0.002232464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002898179 -0.001323518 -0.006563190</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006901965 0.002260280 0.003057935</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003817456 0.004089469 -0.002347555</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000991144 -0.006075910 0.001523642</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006061945 0.001471826 0.001930301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002739919 0.000128491 -0.001986239</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000254190 -0.002037698 0.000299159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002541432 0.002253941 0.000354958</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001111845 0.003418792 -0.000309861</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.043362652</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009051679</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-574.629624591213</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-574.629638018505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013427291</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-574.629638158356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000139852</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-574.629638167029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008673</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-574.629638197384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-574.629638198206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000822</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-574.629638198247</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-574.629638198255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-574.629638198242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-574.629638198</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.716697742184e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.864593150346e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.553253695897e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=89430782.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       99284 IEndB=       99284 NGot=   402653184 MDV=   315387695</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   315387695 LenY=   315361010</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=  13203 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="162">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="162">O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.716697742185D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1800.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-23T11:26:33.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">O N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.290931 -0.705456 -0.721768 -0.380320 -0.349775 -0.278468 0.264675 -0.692752 0.308039 -0.567802 0.582626 -0.388733 -0.471553 0.211454 0.197876 0.197799 0.198984 0.199206 0.193379 0.212768 0.213423 0.218196 0.224834 0.219254 0.217803 0.309108 0.290924 0.294673 0.292535</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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                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="162">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="162">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  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  H  1S|2S|15  H  1S|2S|16  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="162">1.13230 0.85940 0.93843 0.91468 0.98120 1.13586 1.31832 0.20441 0.35149 0.47505 1.15900 0.83146 0.80732 0.75013 0.98234 0.94482 1.23430 0.20692 0.19374 0.58296 1.15901 0.83145 0.80675 0.75555 0.96752 0.94666 1.24310 0.21146 0.20415 0.59081 1.17428 0.81419 0.72483 0.62022 0.84999 0.88468 0.93070 0.04377 0.13686 0.20896 1.17430 0.81432 0.72399 0.60666 0.85382 0.87886 0.91873 0.04967 0.14262 0.17919 1.17442 0.81414 0.74529 0.62049 0.82318 0.79843 0.95920 0.05336 0.09828 0.18635 1.17438 0.81400 0.76870 0.28948 0.74257 0.94971 0.85683 -0.05654 -0.00929 0.21140 1.17426 0.81437 0.72515 0.68517 0.87145 0.91012 0.91872 0.14572 0.21264 0.22934 1.17432 0.81409 0.75755 0.33166 0.92375 0.83414 0.83318 -0.10110 -0.02933 0.19823 1.17422 0.81418 0.73520 0.54542 0.90410 0.90708 0.85515 0.07835 0.20812 0.31920 1.17439 0.81410 0.76147 0.31917 0.91717 0.84103 0.80767 -0.24790 -0.11999 0.18465 1.17432 0.81417 0.74423 0.52333 0.89757 0.92171 0.81162 0.05087 0.14617 0.27792 1.17429 0.81420 0.74040 0.53893 0.91384 0.89537 0.82949 0.14703 0.11554 0.28051 0.51181 0.28085 0.51155 0.28091 0.51376 0.29217 0.51371 0.29327 0.51424 0.28736 0.51440 0.28719 0.51067 0.27729 0.51066 0.27756 0.51122 0.27168 0.51679 0.25107 0.51587 0.27440 0.51582 0.27604 0.48967 0.18667 0.49781 0.21180 0.49723 0.20619 0.49797 0.20904</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">O N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.311146 -0.692994 -0.716461 -0.388486 -0.342163 -0.273139 0.258759 -0.686938 0.263523 -0.541024 0.548237 -0.361919 -0.449595 0.207338 0.207543 0.194072 0.193019 0.198404 0.198406 0.212034 0.211786 0.217100 0.232142 0.209725 0.208143 0.323669 0.290392 0.296587 0.292987</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">3.85804369e-01 5.58773827e-01 3.72006425e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.9806 1.4203 0.0946</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.7285</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-67.8510 -63.6395 -84.8657</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.6699 0.0578 2.0124</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.2677 8.4792 -12.7470 -1.6699 0.0578 2.0124</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-70.1148 -4.0686 -23.4054 -40.7458 19.6027 -4.9041 6.1233 4.0535 -7.9218 -4.1911</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3961.4722 -733.6781 -129.0082 -161.3172 -28.2441 -109.0216 -11.3150 -14.6492 -44.0602 -758.3376 -761.1817 -206.0358 0.9401 -9.8843 -29.0281</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">-574.6296382</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.443E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.623E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.17294,6.3041056,-9.4770456,-1.2415468,0.0429827,1.496151</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H16N2O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.3858044 0.5587738 0.0372006</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="0.79454699"
                        y3="-0.67720368"
                        z3="0.02283397">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000123815 0.000060568 0.000013054</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000017494 0.000010486 -0.000075793</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000001687 0.000005577 -0.000017166</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000022240 0.000024126 0.000000122</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000026974 -0.000013656 0.000003891</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000022634 -0.000088740 0.000000030</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000247467 -0.000028699 -0.000023559</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000012982 0.000001999 0.000007416</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000068459 -0.000023924 0.000030286</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000030736 -0.000006385 -0.000000149</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000020497 0.000018348 0.000010659</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000008678 -0.000013090 -0.000009279</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000021269 0.000010063 0.000001217</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000019340 -0.000003621 -0.000013088</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000014365 -0.000010814 0.000011354</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000004340 0.000018826 0.000010548</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000004403 0.000006471 -0.000010865</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000010362 0.000010904 0.000018967</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000010583 0.000040816 -0.000003849</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000000199 -0.000005594 0.000010216</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000000515 0.000000004 -0.000008839</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000007160 0.000011833 0.000006485</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000004187 0.000014872 -0.000008484</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000003595 -0.000013804 -0.000003972</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000006779 -0.000006403 0.000001535</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000006036 -0.000001297 0.000015867</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000003548 -0.000007620 0.000013199</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000004493 -0.000004636 -0.000004647</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000005423 -0.000006610 0.000024845</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.80210957"
                        y3="-2.82237837"
                        z3="-0.15685501"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-3.12091999"
                        y3="2.34837161"
                        z3="0.29478369"/>
                  <atom elementType="C"
                        id="a4"
                        x3="3.14529874"
                        y3="-0.10942624"
                        z3="0.08282839"/>
                  <atom elementType="C"
                        id="a5"
                        x3="4.21703823"
                        y3="0.99624257"
                        z3="0.22641855"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.72338188"
                        y3="0.45522784"
                        z3="0.1352055"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.59414063"
                        y3="-0.40046841"
                        z3="0.05045449"/>
                  <atom elementType="C"
                        id="a8"
                        x3="5.65394017"
                        y3="0.43559458"
                        z3="0.16131541"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.41371252"
                        y3="-1.56664211"
                        z3="-0.04921211"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.15021927"
                        y3="0.888589"
                        z3="0.16392377"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.56484649"
                        y3="1.06045215"
                        z3="0.18132488"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.81578322"
                        y3="-1.37729524"
                        z3="-0.02963691"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.38887487"
                        y3="-0.08958543"
                        z3="0.08291994"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.28535337"
                        y3="-0.6467438"
                        z3="-0.87503481"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.26442635"
                        y3="-0.8557509"
                        z3="0.89207954"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.07115377"
                        y3="1.5288078"
                        z3="1.18830764"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.07926217"
                        y3="1.75180467"
                        z3="-0.57403115"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.54427659"
                        y3="0.98902531"
                        z3="1.093004"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.54782565"
                        y3="1.16528665"
                        z3="-0.70097107"/>
                  <atom elementType="H"
                        id="a20"
                        x3="5.83070255"
                        y3="-0.29657639"
                        z3="0.97135735"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.83450731"
                        y3="-0.07899612"
                        z3="-0.80104173"/>
                  <atom elementType="H"
                        id="a22"
                        x3="6.40559026"
                        y3="1.23965104"
                        z3="0.2616852"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.50259427"
                        y3="1.76862915"
                        z3="0.23969153"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.47262643"
                        y3="-2.25296741"
                        z3="-0.10334885"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.48023424"
                        y3="0.01761434"
                        z3="0.09425449"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.21155331"
                        y3="-2.87392761"
                        z3="-0.16855392"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.35566844"
                        y3="-3.66731503"
                        z3="-0.24151702"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.12734252"
                        y3="2.47567956"
                        z3="0.30444811"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.52938486"
                        y3="3.17010046"
                        z3="0.35656612"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">164.11979999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H16N2O/c1-2-3-6-13-10-7-8(11)4-5-9(10)12/h4-5,7H,2-3,6,11-12H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,5,4,13,12,6,10,11,9,7,3,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3/rA:29ONNCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s1;s5;s2s7;s7;s3s10;s9;s11s12;s4;s4;s5;s5;s6;s6;s8;s8;s8;s10;s12;s13;s2;s2;s3;s3;/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-KIMIK2110</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000147986</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-Jul-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">81</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H16N2O)]</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="0.79455"
                        y3="-0.6772"
                        z3="0.02283"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.80211"
                        y3="-2.82238"
                        z3="-0.15686"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-3.12092"
                        y3="2.34837"
                        z3="0.29478"/>
                  <atom elementType="C"
                        id="a4"
                        x3="3.1453"
                        y3="-0.10943"
                        z3="0.08283"/>
                  <atom elementType="C"
                        id="a5"
                        x3="4.21704"
                        y3="0.99624"
                        z3="0.22642"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.72338"
                        y3="0.45523"
                        z3="0.13521"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.59414"
                        y3="-0.40047"
                        z3="0.05045"/>
                  <atom elementType="C"
                        id="a8"
                        x3="5.65394"
                        y3="0.4356"
                        z3="0.16132"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.41371"
                        y3="-1.56664"
                        z3="-0.04921"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.15022"
                        y3="0.88859"
                        z3="0.16392"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.56485"
                        y3="1.06045"
                        z3="0.18133"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.81578"
                        y3="-1.3773"
                        z3="-0.02964"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.38888"
                        y3="-0.08959"
                        z3="0.08292"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.28535"
                        y3="-0.64674"
                        z3="-0.87504"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.26443"
                        y3="-0.85575"
                        z3="0.89208"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.07115"
                        y3="1.52881"
                        z3="1.18831"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.07926"
                        y3="1.75181"
                        z3="-0.57403"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.54428"
                        y3="0.98903"
                        z3="1.0930"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.54783"
                        y3="1.16529"
                        z3="-0.70097"/>
                  <atom elementType="H"
                        id="a20"
                        x3="5.8307"
                        y3="-0.29658"
                        z3="0.97136"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.83451"
                        y3="-0.0790"
                        z3="-0.80104"/>
                  <atom elementType="H"
                        id="a22"
                        x3="6.40559"
                        y3="1.23965"
                        z3="0.26169"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.50259"
                        y3="1.76863"
                        z3="0.23969"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.47263"
                        y3="-2.25297"
                        z3="-0.10335"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.48023"
                        y3="0.01761"
                        z3="0.09425"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.21155"
                        y3="-2.87393"
                        z3="-0.16855"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.35567"
                        y3="-3.66732"
                        z3="-0.24152"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.12734"
                        y3="2.47568"
                        z3="0.30445"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.52939"
                        y3="3.1701"
                        z3="0.35657"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
               </bondArray>
               <formula concise="C 10 H 16 N 2 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">164.11979999999994</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/C10H16N2O/c1-2-3-6-13-10-7-8(11)4-5-9(10)12/h4-5,7H,2-3,6,11-12H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,5,4,13,12,6,10,11,9,7,3,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3/rA:29ONNCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s1;s5;s2s7;s7;s3s10;s9;s11s12;s4;s4;s5;s5;s6;s6;s8;s8;s8;s10;s12;s13;s2;s2;s3;s3;/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-12645.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=000147986-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000147986</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">16 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">15.9949146 14.0030740 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">0 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000280 0.000059 0.071245 0.021490</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">-4.654988e-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">762.9683693136</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">162</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">376</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">162</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">49</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.794547"
                                 y3="-0.677204"
                                 z3="0.022834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.80211"
                                 y3="-2.822378"
                                 z3="-0.156855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.12092"
                                 y3="2.348372"
                                 z3="0.294784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.145299"
                                 y3="-0.109426"
                                 z3="0.082828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="4.217038"
                                 y3="0.996243"
                                 z3="0.226419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.723382"
                                 y3="0.455228"
                                 z3="0.135206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.594141"
                                 y3="-0.400468"
                                 z3="0.050454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="5.65394"
                                 y3="0.435595"
                                 z3="0.161315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.413713"
                                 y3="-1.566642"
                                 z3="-0.049212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.150219"
                                 y3="0.888589"
                                 z3="0.163924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.564846"
                                 y3="1.060452"
                                 z3="0.181325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.815783"
                                 y3="-1.377295"
                                 z3="-0.029637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.388875"
                                 y3="-0.089585"
                                 z3="0.08292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.285353"
                                 y3="-0.646744"
                                 z3="-0.875035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.264426"
                                 y3="-0.855751"
                                 z3="0.89208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.071154"
                                 y3="1.528808"
                                 z3="1.188308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.079262"
                                 y3="1.751805"
                                 z3="-0.574031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.544277"
                                 y3="0.989025"
                                 z3="1.093004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.547826"
                                 y3="1.165287"
                                 z3="-0.700971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="5.830703"
                                 y3="-0.296576"
                                 z3="0.971357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.834507"
                                 y3="-0.078996"
                                 z3="-0.801042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="6.40559"
                                 y3="1.239651"
                                 z3="0.261685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.502594"
                                 y3="1.768629"
                                 z3="0.239692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.472626"
                                 y3="-2.252967"
                                 z3="-0.103349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.480234"
                                 y3="0.017614"
                                 z3="0.094254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.211553"
                                 y3="-2.873928"
                                 z3="-0.168554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.355668"
                                 y3="-3.667315"
                                 z3="-0.241517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.127343"
                                 y3="2.47568"
                                 z3="0.304448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.529385"
                                 y3="3.1701"
                                 z3="0.356566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 16 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">164.11979999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H16N2O/c1-2-3-6-13-10-7-8(11)4-5-9(10)12/h4-5,7H,2-3,6,11-12H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,5,4,13,12,6,10,11,9,7,3,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3/rA:29ONNCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s1;s5;s2s7;s7;s3s10;s9;s11s12;s4;s4;s5;s5;s6;s6;s8;s8;s8;s10;s12;s13;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 2.680182 0.000000 4.955699 5.684849 0.000000 2.419092 4.795789 6.734330 0.000000 3.815143 6.318276 7.461806 1.546527 0.000000 1.468933 4.148025 5.203530 1.530825 2.553299 0.000000 1.416263 2.439647 3.741715 3.750889 5.012904 2.471904 0.000000 4.987103 7.238522 8.981909 2.568363 1.543779 3.930694 6.304745 0.000000 2.381744 1.400899 4.284883 4.788058 6.192714 3.736754 1.428843 7.348809 0.000000 2.500746 3.741037 2.455963 4.410679 5.368700 2.906236 1.408462 6.819222 2.478511 0.000000 3.785510 4.277613 1.407419 5.829586 6.782338 4.330972 2.456643 8.242529 2.877478 1.425135 0.000000 3.677956 2.481799 3.752193 6.095461 7.426966 4.897891 2.428230 8.663674 1.414933 2.818829 2.459692 0.000000 4.224917 3.770544 2.461772 6.534204 7.684369 5.141471 2.812159 9.058392 2.469903 2.444375 1.418200 1.413966 0.000000 2.647869 4.685778 7.167952 1.107171 2.186468 2.162101 3.995955 2.802799 4.858952 4.807388 6.185082 6.202601 6.765606 0.000000 2.624456 4.637305 7.169087 1.107285 2.186425 2.160171 3.975444 2.812716 4.824560 4.802294 6.177169 6.171751 6.745974 1.779555 0.000000 4.118370 6.670156 7.293559 2.182454 1.109116 2.788123 5.175113 2.180606 6.418491 5.359289 6.728289 7.573554 7.713178 3.099660 2.534696 0.000000 4.128642 6.702610 7.276905 2.183559 1.109313 2.781061 5.182949 2.180081 6.438967 5.351373 6.722552 7.591395 7.719804 2.544392 3.100450 1.776410 0.000000 2.117470 4.646985 4.924332 2.188680 2.809746 1.111033 2.755074 4.250136 4.072566 2.851944 4.209650 5.086248 5.149724 3.095200 2.530313 2.585644 3.128416 0.000000 2.118041 4.660443 4.918171 2.188871 2.830781 1.110944 2.757581 4.258657 4.081536 2.846762 4.207554 5.094752 5.153659 2.516497 3.093400 3.173123 2.601593 1.802617 0.000000 5.138817 7.186567 9.358689 2.834767 2.197778 4.258456 6.491339 1.106114 7.425375 7.126699 8.541131 8.771070 9.264598 3.163951 2.627687 2.544623 3.106708 4.476719 4.824599 0.000000 5.141772 7.210118 9.343052 2.830899 2.197276 4.250095 6.492758 1.106137 7.437408 7.117147 8.533025 8.781125 9.265650 2.612661 3.174166 3.106761 2.546419 4.809798 4.464738 1.785708 0.000000 5.934238 8.284093 9.590868 3.532916 2.202329 4.749146 7.192416 1.105241 8.313449 7.564592 8.972586 9.589942 9.885867 3.819227 3.828187 2.528208 2.524386 4.938246 4.952788 1.787211 1.787276 0.000000 2.776995 4.617825 2.682306 4.105949 4.782435 2.586679 2.179260 6.299685 3.469530 1.095276 2.181239 3.914105 3.436300 4.628735 4.637178 4.677238 4.653583 2.350660 2.335185 6.701571 6.682492 6.928442 0.000000 4.550573 2.731071 4.631903 6.958905 8.354463 5.864276 3.426526 9.518016 2.170967 3.915914 3.447296 1.097122 2.173001 6.988972 6.952047 8.536909 8.561002 6.091887 6.102995 9.567361 9.583092 10.483834 5.011188 0.000000 5.320826 4.653730 2.705620 7.626600 8.753155 6.219167 3.908763 10.143012 3.454562 3.442739 2.182614 2.175205 1.096670 7.853995 7.834478 8.752537 8.758938 6.183516 6.187653 10.352944 10.353974 10.955481 4.348428 2.491959 0.000000 2.280813 1.015040 6.212284 4.038877 5.583739 3.668948 2.610577 6.378192 2.089193 4.015159 4.828059 3.379937 4.558386 3.861050 3.810251 6.010131 6.043260 4.276691 4.287698 6.286254 6.311046 7.448002 4.714871 3.736712 5.517513 0.000000 3.692434 1.013663 6.292235 5.746519 7.281675 5.159247 3.367114 8.132081 2.110255 4.578521 4.898233 2.724155 4.127874 5.573533 5.525867 7.648169 7.682180 5.645541 5.656449 8.029749 8.055291 9.196122 5.523476 2.549702 4.842970 1.758115 0.000000 5.851921 6.272112 1.014489 7.721607 8.474876 6.192080 4.562922 9.992794 4.881519 3.376666 2.111735 4.083775 2.678618 8.129500 8.129083 8.300188 8.285173 5.916015 5.910629 10.358226 10.343449 10.605295 3.693632 4.791143 2.492148 6.904206 6.761409 0.000000 5.095258 6.257545 1.014380 6.559898 7.089204 5.050303 4.072816 8.630321 4.883247 2.672920 2.117211 4.572743 3.382181 7.063733 7.075486 6.852208 6.822887 4.679119 4.664902 9.071212 9.047175 9.141631 2.466914 5.523666 3.716556 6.657234 6.963157 1.743102 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H16N2O</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="0.605606"
                                 y3="0.674893"
                                 z3="0.014955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.093461"
                                 y3="2.74761"
                                 z3="-0.004847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.157968"
                                 y3="-2.549116"
                                 z3="-0.000031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.981284"
                                 y3="0.218651"
                                 z3="0.015463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="4.105936"
                                 y3="-0.842169"
                                 z3="-0.024113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.588546"
                                 y3="-0.416687"
                                 z3="0.008305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.767947"
                                 y3="0.329805"
                                 z3="0.00676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="5.513728"
                                 y3="-0.208951"
                                 z3="-0.003862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.643265"
                                 y3="1.459113"
                                 z3="-0.001839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.260646"
                                 y3="-0.98967"
                                 z3="0.007174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.665218"
                                 y3="-1.230774"
                                 z3="-0.000354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.034439"
                                 y3="1.20103"
                                 z3="-0.009913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.544204"
                                 y3="-0.117847"
                                 z3="-0.008778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.087475"
                                 y3="0.845612"
                                 z3="0.921813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.071216"
                                 y3="0.894529"
                                 z3="-0.856995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.993728"
                                 y3="-1.465043"
                                 z3="-0.934923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.997893"
                                 y3="-1.528926"
                                 z3="0.840333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.443182"
                                 y3="-1.042032"
                                 z3="-0.898451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.440291"
                                 y3="-1.056815"
                                 z3="0.904102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="5.661912"
                                 y3="0.455569"
                                 z3="-0.875608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.661435"
                                 y3="0.397766"
                                 z3="0.909164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="6.303856"
                                 y3="-0.981375"
                                 z3="-0.028717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.570983"
                                 y3="-1.840527"
                                 z3="0.013224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.733083"
                                 y3="2.046911"
                                 z3="-0.017656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.62904"
                                 y3="-0.278409"
                                 z3="-0.014781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.083565"
                                 y3="2.849077"
                                 z3="0.006203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.68756"
                                 y3="3.5689"
                                 z3="0.001483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.157018"
                                 y3="-2.725415"
                                 z3="-0.00223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.527239"
                                 y3="-3.343431"
                                 z3="0.014496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 16 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">164.11979999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H16N2O/c1-2-3-6-13-10-7-8(11)4-5-9(10)12/h4-5,7H,2-3,6,11-12H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,5,4,13,12,6,10,11,9,7,3,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3/rA:29ONNCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s1;s5;s2s7;s7;s3s10;s9;s11s12;s4;s4;s5;s5;s6;s6;s8;s8;s8;s10;s12;s13;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4299596 0.3371417 0.2747329</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= 6105 NPrTT= 30702 LenC2= 5527 LenP2D= 18350.</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= 162 RedAO= T EigKep= 3.39D-04 NBF= 162</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162</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= 157 157 157 158 158 MxSgAt= 29 MxSgA2= 29.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-574.348722787620</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-574.433683335929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.084960548309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-574.605935378475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.172252042546</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-574.608118495020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002183116545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-574.628516381206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020397886186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-574.629569548243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001053167036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-574.629609829476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040281233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-574.629625119338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015289861</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-574.629627126230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002006892</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-574.629599621399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000027504830</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-574.629599778216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000156816</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-574.629599777937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-574.629599815788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000037852</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-574.629599817232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001443</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-574.629599817265</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-574.629599817291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-574.629599817286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-574.629599817</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.716698547748e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.864593105006e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.553252811003e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=89431378.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       99880 IEndB=       99880 NGot=  2818572288 MDV=  2731306203</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2731306203 LenY=  2731279518</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=  13203 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    29.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     30 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 2818571832 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=89340039.</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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 0 Test12= 6.15D-15 1.11D-09 XBig12= 3.10D+02 1.33D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 87 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 1 Test12= 6.15D-15 1.11D-09 XBig12= 1.03D+02 2.07D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 2 Test12= 6.15D-15 1.11D-09 XBig12= 3.46D-01 6.62D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 3 Test12= 6.15D-15 1.11D-09 XBig12= 1.70D-04 1.27D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">48 vectors produced by pass 4 Test12= 6.15D-15 1.11D-09 XBig12= 1.15D-08 9.66D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 6.15D-15 1.11D-09 XBig12= 9.67D-13 9.10D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 6.15D-15 1.11D-09 XBig12= 4.51D-16 2.54D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 402 with 90 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 131.24 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">173.040 9.178 148.756 0.277 -0.117 71.926</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">280.029 28.880 296.356 0.811 -0.376 113.078</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">PT855.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-23T11:28:30.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <array dataType="xsd:double" dictRef="g:alphavirt" size="113">-0.00631 0.02282 0.05207 0.07333 0.08512 0.08753 0.09764 0.11152 0.11936 0.12923 0.13936 0.14091 0.15078 0.15142 0.15575 0.17250 0.17445 0.17619 0.18394 0.18645 0.19375 0.20693 0.21649 0.23783 0.24320 0.24620 0.25749 0.26703 0.26769 0.27981 0.28573 0.29310 0.30304 0.31106 0.31186 0.32615 0.33544 0.35434 0.35922 0.37136 0.37161 0.38938 0.40262 0.41031 0.41283 0.41753 0.42120 0.42538 0.43381 0.44354 0.45414 0.46573 0.48233 0.48321 0.49107 0.50820 0.51174 0.54244 0.55761 0.57548 0.63687 0.64241 0.65567 0.68277 0.70562 0.72560 0.73951 0.81436 0.82449 0.85021 0.85656 0.87664 0.91593 0.92716 0.94001 0.95812 0.96491 0.98215 1.00019 1.02231 1.02929 1.06454 1.07644 1.08495 1.09472 1.10768 1.12259 1.13332 1.14673 1.17068 1.19075 1.21422 1.24865 1.30312 1.33069 1.40442 1.43430 1.45698 1.53653 1.83435 22.29221 22.49478 22.56684 22.57946 22.61624 22.64019 22.66801 22.69195 22.72148 22.80552 31.50785 31.53459 41.58539</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="29">O N N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="29">-0.311146 -0.692965 -0.716397 -0.388383 -0.342087 -0.273196 0.258884 -0.686995 0.263485 -0.541089 0.548103 -0.361879 -0.449583 0.207298 0.207504 0.194052 0.192996 0.198432 0.198411 0.212041 0.211795 0.217115 0.232169 0.209710 0.208139 0.323648 0.290389 0.296576 0.292976</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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">O N N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">-0.311146 -0.078929 -0.126846 0.026419 0.044960 0.123647 0.258884 -0.046044 0.263485 -0.308920 0.548103 -0.152169 -0.241444</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">4.12577142e-01 -5.40429440e-01 1.47174968e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.73039724e+02 9.17769412e+00 1.48756408e+02 2.76967325e-01 -1.17354260e-01 7.19258097e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-14.5556 -9.0071 -3.7976 -0.0006 0.0008 0.0008 35.1359 45.3926 63.5037</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="81">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="81">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="81">34.9122 44.6821 63.4955 100.1892 133.4566 142.2557 178.7771 184.2664 186.6396 230.6123 237.2762 240.5684 276.4392 322.7207 350.8325 358.0507 405.1476 423.5946 446.1770 466.8200 532.0448 584.4232 602.6712 709.5972 722.6613 741.4409 782.7798 796.5290 807.9902 824.0676 891.5263 898.2103 929.1731 939.5948 986.2693 1015.1016 1040.4712 1045.4692 1083.6054 1123.2285 1136.5290 1147.4851 1163.1658 1212.7466 1262.9628 1272.2094 1276.6390 1284.6698 1301.0411 1334.0611 1347.4341 1379.9955 1392.1651 1402.2866 1449.0994 1468.6062 1473.1215 1478.5926 1483.5283 1491.0382 1532.6556 1595.5867 1606.5626 1633.1206 1656.8413 2938.4180 2966.0736 2975.3665 2990.2580 2992.8988 3009.5858 3055.1138 3073.6226 3075.4416 3113.5280 3136.5076 3141.6204 3577.4079 3579.3052 3720.1649 3726.6071</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="81">4.0709 1.6071 3.8353 3.0819 1.9442 4.9735 1.2423 3.3890 1.1848 3.9427 1.1654 3.3835 1.0443 3.1004 5.8450 3.3601 1.2186 3.1057 1.9902 5.8952 3.3014 7.3631 3.2309 2.7318 6.5822 1.0785 1.5089 4.8405 1.3985 1.4166 1.3709 2.0850 2.8563 1.1462 3.9892 1.6910 2.1462 1.7796 2.1961 2.5283 1.8026 1.4553 1.7298 1.3708 1.7535 1.3641 1.1605 1.0821 1.4581 3.3340 1.6961 1.5804 1.2452 4.8182 4.1452 1.0747 1.0764 1.0422 1.0740 1.0940 3.6225 6.5886 1.2249 1.1715 5.4861 1.0548 1.0588 1.0362 1.0592 1.1054 1.1010 1.1045 1.1012 1.0995 1.0865 1.0935 1.0931 1.0437 1.0446 1.1041 1.1047</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="81">0.0029 0.0019 0.0091 0.0182 0.0204 0.0593 0.0234 0.0678 0.0243 0.1235 0.0387 0.1154 0.0470 0.1902 0.4239 0.2538 0.1178 0.3283 0.2334 0.7569 0.5506 1.4817 0.6914 0.8104 2.0253 0.3493 0.5447 1.8094 0.5379 0.5668 0.6420 0.9911 1.4530 0.5962 2.2863 1.0266 1.3689 1.1460 1.5193 1.8794 1.3719 1.1290 1.3789 1.1878 1.6479 1.3008 1.1143 1.0522 1.4542 3.4959 1.8143 1.7733 1.4219 5.5823 5.1286 1.3656 1.3762 1.3424 1.3927 1.4330 5.0136 9.8829 1.8627 1.8409 8.8731 5.3661 5.4881 5.4049 5.5801 5.8338 5.8757 6.0737 6.1293 6.1270 6.2055 6.3380 6.3565 7.8700 7.8852 9.0027 9.0394</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="81">0.2368 0.0097 0.0371 2.4392 0.0052 1.3550 77.3785 4.4952 439.9000 0.6592 1.8995 34.3884 22.9166 10.2030 3.0025 4.8754 55.6172 1.5540 2.8998 0.4064 3.1634 4.1701 18.6769 0.1859 3.6577 10.3272 33.9269 19.0879 27.2388 33.4425 0.0244 12.8975 13.8542 0.3517 42.1153 16.0060 1.9688 24.5221 8.2134 21.3980 208.8652 1.5678 76.9452 0.0079 55.7003 9.1477 0.6571 0.0875 24.7337 82.5310 12.2383 13.9964 3.8444 14.1180 9.2075 0.9666 0.0892 12.9263 15.7477 25.0159 368.3940 39.6591 169.5099 154.2892 16.0184 34.1557 32.7097 35.0278 40.4485 29.8225 4.1069 28.3748 98.2268 49.8003 24.7405 42.5804 5.4817 109.8601 2.3350 15.5683 31.3708</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="29">8 7 7 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</array>
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                        <array dataType="xsd:double" id="a1.48" size="3">0.000001017 0.000001806 0.000011673</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.49" size="3">0.000030460 0.000015939 -0.000011584</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.50" size="3">0.000013918 0.000006575 0.000012400</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.51" size="3">-0.000016331 -0.000011139 0.000003420</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.52" size="3">-0.000002494 -0.000013821 -0.000006962</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.53" size="3">-0.000005479 -0.000004767 0.000003572</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.54" size="3">0.000005474 -0.000043571 0.000002377</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.55" size="3">-0.000012623 -0.000000104 0.000022194</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.56" size="3">0.000001393 -0.000029825 -0.000001650</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.57" size="3">0.000003381 -0.000024091 0.000020096</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.80211"
                        y3="-2.822378"
                        z3="-0.156855"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-3.12092"
                        y3="2.348372"
                        z3="0.294784"/>
                  <atom elementType="C"
                        id="a4"
                        x3="3.145299"
                        y3="-0.109426"
                        z3="0.082828"/>
                  <atom elementType="C"
                        id="a5"
                        x3="4.217038"
                        y3="0.996243"
                        z3="0.226419"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.723382"
                        y3="0.455228"
                        z3="0.135206"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.594141"
                        y3="-0.400468"
                        z3="0.050454"/>
                  <atom elementType="C"
                        id="a8"
                        x3="5.65394"
                        y3="0.435595"
                        z3="0.161315"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.413713"
                        y3="-1.566642"
                        z3="-0.049212"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.150219"
                        y3="0.888589"
                        z3="0.163924"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.564846"
                        y3="1.060452"
                        z3="0.181325"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.815783"
                        y3="-1.377295"
                        z3="-0.029637"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.388875"
                        y3="-0.089585"
                        z3="0.08292"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.285353"
                        y3="-0.646744"
                        z3="-0.875035"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.264426"
                        y3="-0.855751"
                        z3="0.89208"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.071154"
                        y3="1.528808"
                        z3="1.188308"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.079262"
                        y3="1.751805"
                        z3="-0.574031"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.544277"
                        y3="0.989025"
                        z3="1.093004"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.547826"
                        y3="1.165287"
                        z3="-0.700971"/>
                  <atom elementType="H"
                        id="a20"
                        x3="5.830703"
                        y3="-0.296576"
                        z3="0.971357"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.834507"
                        y3="-0.078996"
                        z3="-0.801042"/>
                  <atom elementType="H"
                        id="a22"
                        x3="6.40559"
                        y3="1.239651"
                        z3="0.261685"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.502594"
                        y3="1.768629"
                        z3="0.239692"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.472626"
                        y3="-2.252967"
                        z3="-0.103349"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.480234"
                        y3="0.017614"
                        z3="0.094254"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.211553"
                        y3="-2.873928"
                        z3="-0.168554"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.355668"
                        y3="-3.667315"
                        z3="-0.241517"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.127343"
                        y3="2.47568"
                        z3="0.304448"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.529385"
                        y3="3.1701"
                        z3="0.356566"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">164.11979999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H16N2O/c1-2-3-6-13-10-7-8(11)4-5-9(10)12/h4-5,7H,2-3,6,11-12H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,5,4,13,12,6,10,11,9,7,3,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3/rA:29ONNCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s1;s5;s2s7;s7;s3s10;s9;s11s12;s4;s4;s5;s5;s6;s6;s8;s8;s8;s10;s12;s13;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
