<?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-KIMIK2077</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000291058</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.98388"
                        y3="2.35194"
                        z3="1.09235"/>
                  <atom elementType="N"
                        id="a2"
                        x3="1.02004"
                        y3="1.30392"
                        z3="1.00092"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.17727"
                        y3="-0.04361"
                        z3="-1.34226"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.01547"
                        y3="1.01355"
                        z3="-1.30295"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.63634"
                        y3="0.78253"
                        z3="-0.74955"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.10537"
                        y3="0.5593"
                        z3="-0.31979"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.90781"
                        y3="0.4071"
                        z3="0.37199"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.46636"
                        y3="-0.25484"
                        z3="-0.80755"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.28637"
                        y3="1.55481"
                        z3="0.49795"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.20383"
                        y3="0.16473"
                        z3="0.88293"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.33806"
                        y3="-1.15522"
                        z3="-1.46395"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.04962"
                        y3="-0.91109"
                        z3="-0.0331"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.03505"
                        y3="-0.7235"
                        z3="0.21778"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.60604"
                        y3="-1.3828"
                        z3="-0.95329"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.45955"
                        y3="-1.44119"
                        z3="1.12362"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.43069"
                        y3="-2.90397"
                        z3="1.41485"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.12977"
                        y3="0.48406"
                        z3="-2.27465"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.14082"
                        y3="2.0962"
                        z3="-1.52357"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.02637"
                        y3="1.15578"
                        z3="0.61756"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.1016"
                        y3="0.80901"
                        z3="-0.74429"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.31543"
                        y3="1.78994"
                        z3="1.85063"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.54037"
                        y3="0.66982"
                        z3="1.78553"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.65527"
                        y3="-1.52706"
                        z3="-0.8419"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.98943"
                        y3="-1.65826"
                        z3="-2.36906"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.03759"
                        y3="-0.91939"
                        z3="0.6015"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.28153"
                        y3="-2.07481"
                        z3="-1.45424"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.84686"
                        y3="-0.82404"
                        z3="1.93548"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.0148"
                        y3="-3.49742"
                        z3="0.5902"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.82192"
                        y3="-3.11524"
                        z3="2.30519"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.44248"
                        y3="-3.28525"
                        z3="1.61189"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
               </bondArray>
               <formula concise="C13H14N2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">200.1518999999999</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/C13H14N2O/c1-2-3-4-9-12-13(16)15-11-8-6-5-7-10(11)14-12/h2-3,5-8,15H,4,9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,12,6,14,13,11,10,4,8,7,5,9,3,2,1/CRV:2.3,3.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.2,16.1/rA:30O1NN2CC3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s2;s3s7;s1s2s5;s7;s8;s6;s10;s11s13;s12;s15;s4;s4;s6;s6;s2;s10;s12;s11;s13;s14;s15;s16;s16;s16;/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-9064.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=000291058.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000291058</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="31">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 2 2 2 3 3 4 4 4 4 5 6 6 6 7 7 8 10 10 11 11 12 12 13 13 14 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">9 7 9 21 5 8 5 6 17 18 9 12 19 20 8 10 11 13 22 14 24 15 23 14 25 26 16 27 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.2146 1.4099 1.4222 1.0225 1.3022 1.4115 1.5039 1.5365 1.1125 1.112 1.5084 1.4991 1.1138 1.1113 1.4228 1.414 1.4147 1.3865 1.0877 1.3858 1.0926 1.3368 1.0905 1.4107 1.0912 1.0891 1.4918 1.0909 1.0978 1.0991 1.099</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="52">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">7 7 9 5 5 5 5 6 6 17 3 3 4 4 4 4 12 12 19 2 2 8 3 3 7 1 1 2 7 7 13 8 8 14 6 6 15 10 10 14 11 11 13 12 12 16 15 15 15 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">2 2 2 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">9 21 21 8 6 17 18 17 18 18 4 9 9 12 19 20 19 20 20 8 10 10 7 11 11 2 5 5 13 22 22 14 24 24 15 23 23 14 25 25 13 26 26 16 27 27 28 29 30 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="52">122.1979 119.4147 118.3863 119.5463 111.6923 110.0306 109.0231 110.2006 109.5622 106.1719 120.1939 123.7994 116.0066 112.7037 109.2595 108.9677 111.2032 109.0731 105.3496 118.0574 121.6647 120.2776 121.857 118.8299 119.3126 118.0492 127.4102 114.5386 119.0746 120.2545 120.6709 119.8237 118.7356 121.4407 122.8895 115.1922 121.9168 121.0195 119.8093 119.1712 120.492 120.1561 119.3519 123.4928 121.9044 114.6028 113.001 110.9373 110.9385 107.1441 107.2116 107.3375</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="71">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="71">9 9 21 21 7 7 21 21 8 8 5 5 6 6 17 17 18 18 5 5 5 17 17 17 18 18 18 3 3 4 4 4 4 19 19 20 20 2 2 10 10 2 2 8 8 3 3 7 7 7 7 22 22 8 8 24 24 6 6 23 23 10 10 25 25 12 12 12 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">7 7 7 7 9 9 9 9 5 5 8 8 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 12 12 12 12 12 12 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="71">8 10 8 10 1 5 1 5 4 9 7 11 3 9 3 9 3 9 12 19 20 12 19 20 12 19 20 1 2 1 2 15 23 15 23 15 23 3 11 3 11 13 22 13 22 14 24 14 24 14 25 14 25 13 26 13 26 16 27 16 27 11 26 11 26 28 29 30 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="71">0.2956 -179.9138 179.9146 -0.2949 -179.301 0.2154 1.0763 -179.4073 -179.7071 0.2951 0.2795 -179.9771 116.7097 -63.2923 -6.0132 173.9848 -122.0709 57.9271 -62.3485 61.8098 176.4293 60.2774 -175.5643 -60.9448 176.7454 -59.0962 55.5232 178.9265 -0.5362 -1.0714 179.4659 151.2001 -29.2384 28.1191 -152.3193 -87.6378 91.9238 -0.5724 179.6854 179.634 -0.1082 -179.7029 0.3077 0.0831 -179.9063 -179.6988 0.2584 0.0512 -179.9915 -0.0013 179.9957 179.988 -0.015 0.0298 -179.9991 -179.9263 0.0448 178.9764 -0.9479 -0.5562 179.5196 -0.0559 179.9728 179.9471 -0.0242 1.4235 121.7742 -119.0149 -178.6472 -58.2965 60.9144</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="71">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">164</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">180</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">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 7750 NPrTT= 39718 LenC2= 7068 LenP2D= 23530.</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= 188 RedAO= T EigKep= 6.32D-04 NBF= 188</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 10 out of a maximum of 164</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="84">0.00173 0.00290 0.00380 0.00874 0.01107 0.01480 0.01642 0.01663 0.01714 0.01751 0.01794 0.01812 0.02020 0.02026 0.02091 0.02106 0.02131 0.02182 0.02424 0.03007 0.04068 0.04230 0.04405 0.05279 0.05488 0.07223 0.07292 0.08963 0.09410 0.12841 0.13212 0.14919 0.15980 0.16000 0.16000 0.16001 0.16006 0.16015 0.16069 0.16095 0.16175 0.20923 0.21875 0.22042 0.22104 0.22174 0.22532 0.23057 0.23731 0.24488 0.24946 0.25179 0.26304 0.28419 0.30756 0.32038 0.32236 0.32333 0.32408 0.32506 0.32906 0.33753 0.33794 0.33947 0.34172 0.34517 0.34693 0.34738 0.34937 0.35016 0.35376 0.37415 0.39749 0.40887 0.42529 0.42818 0.43548 0.43928 0.44752 0.46612 0.48249 0.58757 0.63243 0.84456</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.93932103D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00077750 0.00000056</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000043 0.00000010</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="154">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="154">2.39908 2.64422 2.66174 1.93822 2.51194 2.65943 2.84835 2.95872 2.08615 2.09117 2.83160 2.86136 2.08729 2.09674 2.71028 2.67898 2.68299 2.65865 2.07226 2.65550 2.06762 2.56813 2.08275 2.68806 2.06981 2.06822 2.85888 2.08226 2.08714 2.09345 2.09352 2.17188 2.09265 2.01865 2.08652 1.97048 1.88338 1.90729 1.91993 1.87912 1.90288 2.08996 2.15240 2.04077 1.97698 1.90472 1.86066 1.93209 1.91625 1.86878 2.03988 2.13825 2.10504 2.12517 2.08176 2.07625 2.11494 2.17779 1.99044 2.08120 2.09809 2.10389 2.10265 2.05209 2.12845 2.17820 2.02888 2.07609 2.10783 2.08492 2.09044 2.09340 2.09768 2.09210 2.18456 2.06751 2.03111 1.94337 1.94100 1.94167 1.88594 1.88619 1.86248 0.00387 3.14156 -3.13285 0.00484 -3.13045 0.00532 0.00645 -3.14097 -3.11954 0.01051 -0.00007 3.14013 1.90822 -1.22255 -0.21738 2.93503 -2.28430 0.86811 -1.06915 1.09181 3.10462 1.03572 -3.08651 -1.07369 3.10724 -1.01499 0.99783 3.12256 -0.01296 -0.03027 3.11738 2.20596 -0.93284 0.06005 -3.07875 -1.99953 1.14485 -0.00704 3.13595 3.13838 -0.00182 -3.13611 0.00445 0.00144 -3.14119 -3.13931 0.00084 0.00092 3.14107 -0.00015 3.14115 -3.14071 0.00060 0.00034 3.14141 -3.13975 0.00132 3.13035 -0.00788 -0.01410 3.13085 -0.00074 3.14138 3.14114 0.00007 0.01220 2.11660 -2.09298 -3.13269 -1.02829 1.04531</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="154">0.00011 0.00003 -0.00001 -0.00002 0.00005 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00007 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="154">0.00008 0.00001 -0.00004 -0.00001 0.00003 -0.00001 -0.00005 0.00002 0.00000 -0.00002 -0.00009 -0.00005 0.00002 0.00001 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00003 -0.00007 0.00007 -0.00004 0.00007 -0.00010 0.00006 0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00007 -0.00003 0.00002 0.00005 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00006 0.00004 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00000 -0.00003 0.00005 -0.00008 0.00000 -0.00016 -0.00012 -0.00011 -0.00007 0.00030 -0.00023 0.00006 0.00010 -0.00016 0.00035 -0.00025 0.00025 -0.00035 0.00016 -0.00035 -0.00036 -0.00033 -0.00026 -0.00027 -0.00024 -0.00020 -0.00021 -0.00018 0.00030 0.00026 -0.00023 -0.00026 -0.00070 -0.00082 -0.00070 -0.00083 -0.00076 -0.00088 0.00007 0.00003 -0.00001 -0.00005 -0.00006 -0.00004 0.00002 0.00004 0.00001 -0.00002 0.00004 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00003 0.00002 0.00000 -0.00026 -0.00017 -0.00013 -0.00005 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00007 -0.00008 -0.00009</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="154">0.00007 0.00003 -0.00001 -0.00002 0.00006 -0.00002 0.00001 -0.00004 -0.00001 0.00006 -0.00013 0.00004 -0.00003 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00004 -0.00001 0.00002 -0.00001 -0.00002 0.00005 -0.00004 0.00001 0.00018 -0.00015 0.00000 0.00000 0.00013 -0.00018 -0.00008 -0.00003 0.00011 0.00005 0.00001 0.00003 0.00008 -0.00016 -0.00001 -0.00003 0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00011 0.00005 0.00006 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00001 -0.00005 0.00004 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00006 -0.00001 0.00004 0.00011 -0.00009 -0.00001 -0.00005 0.00001 -0.00005 -0.00001 0.00010 0.00013 0.00031 0.00008 0.00017 -0.00006 0.00005 -0.00001 0.00005 0.00008 0.00066 0.00072 0.00064 0.00071 0.00094 0.00100 -0.00062 -0.00047 -0.00047 -0.00069 -0.00054 -0.00054 -0.00083 -0.00068 -0.00068 -0.00029 -0.00005 -0.00036 -0.00012 -0.00004 0.00011 -0.00015 0.00000 -0.00008 0.00006 -0.00002 -0.00005 -0.00006 -0.00008 0.00004 0.00001 0.00008 0.00005 0.00000 0.00004 0.00003 0.00006 -0.00002 -0.00002 0.00001 0.00001 0.00003 0.00001 0.00000 -0.00003 0.00026 0.00004 0.00011 -0.00011 -0.00004 -0.00001 -0.00004 -0.00001 -0.00030 -0.00021 -0.00019 -0.00009 0.00000 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="154">0.00015 0.00004 -0.00005 -0.00002 0.00009 -0.00003 -0.00004 -0.00002 0.00000 0.00005 -0.00022 -0.00001 -0.00001 0.00001 0.00002 -0.00004 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00003 -0.00002 0.00000 0.00000 -0.00001 -0.00005 -0.00001 0.00002 0.00000 -0.00003 0.00008 -0.00006 -0.00002 0.00011 -0.00009 -0.00003 0.00008 0.00003 -0.00011 -0.00007 -0.00003 0.00009 0.00006 0.00002 -0.00004 0.00006 -0.00015 0.00004 -0.00005 0.00003 0.00002 0.00003 0.00001 -0.00004 -0.00009 -0.00001 0.00010 0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00003 -0.00007 0.00004 -0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00005 0.00004 0.00001 0.00004 0.00007 -0.00007 0.00000 -0.00006 0.00001 -0.00007 0.00004 0.00002 0.00013 0.00015 -0.00004 0.00007 -0.00013 0.00035 -0.00025 0.00011 0.00018 0.00050 0.00107 0.00039 0.00096 0.00060 0.00116 -0.00097 -0.00084 -0.00080 -0.00095 -0.00081 -0.00078 -0.00102 -0.00089 -0.00085 0.00001 0.00021 -0.00058 -0.00038 -0.00074 -0.00071 -0.00086 -0.00083 -0.00085 -0.00082 0.00005 -0.00002 -0.00007 -0.00013 -0.00002 -0.00003 0.00010 0.00009 0.00001 0.00002 0.00007 0.00008 -0.00001 -0.00002 0.00000 -0.00001 0.00002 -0.00002 0.00001 -0.00003 0.00001 -0.00013 -0.00002 -0.00015 -0.00005 -0.00001 -0.00004 0.00000 -0.00029 -0.00021 -0.00019 -0.00016 -0.00008 -0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="154">2.39923 2.64426 2.66169 1.93820 2.51203 2.65940 2.84831 2.95870 2.08614 2.09122 2.83138 2.86135 2.08728 2.09675 2.71030 2.67894 2.68299 2.65867 2.07226 2.65551 2.06762 2.56812 2.08272 2.68804 2.06981 2.06822 2.85887 2.08222 2.08713 2.09347 2.09352 2.17185 2.09273 2.01860 2.08650 1.97059 1.88329 1.90726 1.92001 1.87915 1.90277 2.08989 2.15237 2.04086 1.97704 1.90474 1.86062 1.93214 1.91611 1.86882 2.03983 2.13828 2.10506 2.12520 2.08177 2.07622 2.11484 2.17778 1.99054 2.08121 2.09810 2.10387 2.10267 2.05210 2.12842 2.17823 2.02881 2.07613 2.10781 2.08491 2.09046 2.09340 2.09767 2.09211 2.18451 2.06755 2.03112 1.94341 1.94108 1.94160 1.88594 1.88613 1.86249 0.00379 -3.14159 -3.13283 0.00497 -3.13030 0.00528 0.00652 -3.14110 -3.11918 0.01026 0.00005 3.14030 1.90873 -1.22148 -0.21699 2.93599 -2.28371 0.86927 -1.07012 1.09097 3.10382 1.03477 -3.08732 -1.07447 3.10622 -1.01588 0.99697 3.12257 -0.01275 -0.03085 3.11701 2.20522 -0.93355 0.05920 -3.07958 -2.00038 1.14403 -0.00699 3.13593 3.13831 -0.00195 -3.13613 0.00442 0.00153 -3.14110 -3.13931 0.00086 0.00099 3.14115 -0.00016 3.14114 -3.14070 0.00059 0.00036 3.14139 -3.13974 0.00129 3.13035 -0.00801 -0.01413 3.13070 -0.00079 3.14136 3.14110 0.00007 0.01191 2.11640 -2.09318 -3.13285 -1.02837 1.04525</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">0.000109 0.000013 0.004353 0.000778</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">-7.534998e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="31">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 2 2 2 3 3 4 4 4 4 5 6 6 6 7 7 8 10 10 11 11 12 12 13 13 14 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">9 7 9 21 5 8 5 6 17 18 9 12 19 20 8 10 11 13 22 14 24 15 23 14 25 26 16 27 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.2695 1.3993 1.4085 1.0257 1.3293 1.4073 1.5073 1.5657 1.1039 1.1066 1.4984 1.5142 1.1045 1.1095 1.4342 1.4177 1.4198 1.4069 1.0966 1.4052 1.0941 1.359 1.1021 1.4225 1.0953 1.0945 1.5129 1.1019 1.1045 1.1078 1.1078</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="52">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">7 7 9 5 5 5 5 6 6 17 3 3 4 4 4 4 12 12 19 2 2 8 3 3 7 1 1 2 7 7 13 8 8 14 6 6 15 10 10 14 11 11 13 12 12 16 15 15 15 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">2 2 2 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">9 21 21 8 6 17 18 17 18 18 4 9 9 12 19 20 19 20 20 8 10 10 7 11 11 2 5 5 13 22 22 14 24 24 15 23 23 14 25 25 13 26 26 16 27 27 28 29 30 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="52">124.4394 119.8998 115.6602 119.5489 112.9001 107.9097 109.2796 110.004 107.6658 109.0272 119.7459 123.3234 116.9275 113.2724 109.1326 106.6081 110.7004 109.7933 107.0733 116.8767 122.5129 120.6101 121.7633 119.2761 118.9606 121.1771 124.7782 114.0438 119.2439 120.212 120.5442 120.4728 117.576 121.9511 124.8019 116.2465 118.9514 120.7695 119.4573 119.7732 119.9431 120.1882 119.8687 125.1661 118.4597 116.3739 111.3467 111.2112 111.2492 108.0563 108.0708 106.7123</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="70">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">9 9 21 21 7 7 21 21 8 8 5 5 6 6 17 17 18 18 5 5 5 17 17 17 18 18 18 3 3 4 4 4 4 19 19 20 20 2 2 10 10 2 2 8 8 3 3 7 7 7 7 22 22 8 8 24 24 6 6 23 23 10 10 25 25 12 12 12 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">7 7 7 7 9 9 9 9 5 5 8 8 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 12 12 12 12 12 12 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="70">8 10 8 10 1 5 1 5 4 9 7 11 3 9 3 9 3 9 12 19 20 12 19 20 12 19 20 1 2 1 2 15 23 15 23 15 23 3 11 3 11 13 22 13 22 14 24 14 24 14 25 14 25 13 26 13 26 16 27 16 27 11 26 11 26 28 29 30 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="70">0.2215 -180.002 -179.4991 0.2774 -179.3618 0.3046 0.3695 -179.9641 -178.7363 0.602 -0.0039 179.916 109.3332 -70.0467 -12.455 168.1651 -130.8809 49.7392 -61.2577 62.556 177.8818 59.3424 -176.8439 -61.5182 178.0319 -58.1544 57.1714 178.9098 -0.7427 -1.7346 178.6129 126.3924 -53.4479 3.4407 -176.3995 -114.5648 65.5949 -0.4032 179.6768 179.8158 -0.1043 -179.6861 0.2548 0.0823 -179.9768 -179.8694 0.0482 0.0527 179.9703 -0.0087 179.9749 -179.9493 0.0342 0.0195 179.9894 -179.8944 0.0754 179.3557 -0.4517 -0.8081 179.3845 -0.0424 179.9876 179.9741 0.0041 0.6989 121.2725 -119.919 -179.4901 -58.9165</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.983882"
                                 y3="2.351943"
                                 z3="1.09235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.020037"
                                 y3="1.303915"
                                 z3="1.000917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.177271"
                                 y3="-0.043609"
                                 z3="-1.342258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.015475"
                                 y3="1.013551"
                                 z3="-1.302953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.636344"
                                 y3="0.782531"
                                 z3="-0.749545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.105373"
                                 y3="0.559301"
                                 z3="-0.319794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.907809"
                                 y3="0.407103"
                                 z3="0.371993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.466355"
                                 y3="-0.254842"
                                 z3="-0.807548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.286366"
                                 y3="1.55481"
                                 z3="0.49795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.203831"
                                 y3="0.164734"
                                 z3="0.88293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.338056"
                                 y3="-1.155223"
                                 z3="-1.463954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.049625"
                                 y3="-0.911092"
                                 z3="-0.033102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.035053"
                                 y3="-0.723503"
                                 z3="0.217776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.606042"
                                 y3="-1.382801"
                                 z3="-0.953285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.459547"
                                 y3="-1.441194"
                                 z3="1.123618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.430692"
                                 y3="-2.903974"
                                 z3="1.414846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.12977"
                                 y3="0.484064"
                                 z3="-2.274648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.140825"
                                 y3="2.096199"
                                 z3="-1.523572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.026369"
                                 y3="1.155778"
                                 z3="0.617555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.101604"
                                 y3="0.809008"
                                 z3="-0.744293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.315427"
                                 y3="1.789941"
                                 z3="1.850626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.540372"
                                 y3="0.669823"
                                 z3="1.785534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.655266"
                                 y3="-1.527063"
                                 z3="-0.8419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.989425"
                                 y3="-1.658264"
                                 z3="-2.369063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.037591"
                                 y3="-0.919391"
                                 z3="0.601498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.281529"
                                 y3="-2.074808"
                                 z3="-1.454239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.846856"
                                 y3="-0.824039"
                                 z3="1.935482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.0148"
                                 y3="-3.497417"
                                 z3="0.5902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.821923"
                                 y3="-3.115235"
                                 z3="2.305192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.44248"
                                 y3="-3.285249"
                                 z3="1.611886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                        </bondArray>
                        <formula concise="C13H14N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">200.1518999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H14N2O/c1-2-3-4-9-12-13(16)15-11-8-6-5-7-10(11)14-12/h2-3,5-8,15H,4,9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,12,6,14,13,11,10,4,8,7,5,9,3,2,1/CRV:2.3,3.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.2,16.1/rA:30O1NN2CC3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s2;s3s7;s1s2s5;s7;s8;s6;s10;s11s13;s12;s15;s4;s4;s6;s6;s2;s10;s12;s11;s13;s14;s15;s16;s16;s16;/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">0.8269552 0.3187669 0.2839889</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="|"
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                        <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>
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                        <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>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="188">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="188">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.8730 -1.1095 0.8057</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.1834</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-83.2882 -97.0661 -90.9989</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.6232 5.2721 0.2170</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.1629 -6.6151 -0.5478 1.6232 5.2721 0.2170</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">57.2064 7.8184 11.7470 16.1146 -4.9577 13.2962 10.4028 7.0274 -11.2828 25.1332</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3634.0333 -1220.2377 -681.6785 -172.5047 180.4912 -33.3925 -3.5538 168.4312 31.1518 -808.1963 -703.6346 -296.0018 22.5697 56.6786 -12.5070</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.007669"
                                 y3="2.573635"
                                 z3="1.007113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.993648"
                                 y3="1.373752"
                                 z3="0.960834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.101254"
                                 y3="-0.03744"
                                 z3="-1.296942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.058278"
                                 y3="1.130186"
                                 z3="-1.304719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.685201"
                                 y3="0.876372"
                                 z3="-0.73715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.207018"
                                 y3="0.614336"
                                 z3="-0.374309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="1.848644"
                                 y3="0.414198"
                                 z3="0.407507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 z3="0.462558">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 x3="-3.160032"
                                 y3="-0.880605"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 y3="-0.837541"
                                 z3="0.32752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.47896"
                                 y3="-1.542789"
                                 z3="-0.819424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.150083"
                                 y3="-1.4729"
                                 z3="1.08468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 x3="-3.117162"
                                 y3="-2.965404"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 x3="-2.116477"
                                 y3="0.632133"
                                 z3="-2.288204">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
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                                 y3="2.218827"
                                 z3="-1.442616">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a19"
                                 x3="-3.170207"
                                 y3="1.162183"
                                 z3="0.584091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a20"
                                 x3="-4.162156"
                                 y3="0.886837"
                                 z3="-0.868824">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 id="a21"
                                 x3="1.290967"
                                 y3="1.910182"
                                 z3="1.782923">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a22"
                                 x3="3.489478"
                                 y3="0.679528"
                                 z3="1.826683">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a23"
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                                 y3="-1.515412"
                                 z3="-1.038864">
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                                 x3="1.820201"
                                 y3="-1.792264"
                                 z3="-2.228462">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a25"
                                 x3="4.929891"
                                 y3="-1.053849"
                                 z3="0.738178">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 id="a26"
                                 x3="4.118361"
                                 y3="-2.298201"
                                 z3="-1.286705">
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                              </property>
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                                 x3="-3.170283"
                                 y3="-0.830225"
                                 z3="1.979507">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a28"
                                 x3="-3.089311"
                                 y3="-3.528303"
                                 z3="0.379947">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a29"
                                 x3="-2.22938"
                                 y3="-3.254151"
                                 z3="1.926204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.0064"
                                 y3="-3.298265"
                                 z3="1.900565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                        </bondArray>
                        <formula concise="C13H14N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">200.1518999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H14N2O/c1-2-3-4-9-12-13(16)15-11-8-6-5-7-10(11)14-12/h2-3,5-8,15H,4,9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,12,6,14,13,11,10,4,8,7,5,9,3,2,1/CRV:2.3,3.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.2,16.1/rA:30O1NN2CC3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s2;s3s7;s1s2s5;s7;s8;s6;s10;s11s13;s12;s15;s4;s4;s6;s6;s2;s10;s12;s11;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 2.333909 0.000000 3.654599 2.808093 0.000000 2.920940 3.808715 2.454993 0.000000 2.455023 2.439072 1.329260 1.507281 0.000000 3.253354 4.472686 3.495816 1.565685 2.561226 0.000000 3.630595 1.399261 2.482437 4.325320 2.818548 5.119669 0.000000 4.116018 2.414412 1.407309 3.754229 2.364860 4.682357 1.434216 0.000000 1.269539 1.408534 2.490106 2.561791 1.498419 3.219087 2.484177 2.846641 0.000000 4.803495 2.469832 3.772554 5.742327 4.235345 6.491733 1.417653 2.477361 3.782147 0.000000 5.535718 3.713178 2.439356 4.893296 3.651980 5.813913 2.458594 1.419775 4.266399 2.843627 0.000000 4.228080 4.852168 3.562177 2.572434 3.093581 1.514167 5.202055 4.610765 3.895615 6.464696 5.515061 0.000000 6.046125 3.736165 4.242420 6.518366 5.044121 7.324543 2.436764 2.835261 4.920859 1.406896 2.448164 7.113238 0.000000 6.356967 4.225200 3.728673 6.167765 4.816571 7.039434 2.827206 2.452344 5.120866 2.459749 1.405230 6.706601 1.422459 0.000000 4.579345 5.028844 4.278300 3.698286 3.861837 2.547242 5.385812 5.020491 4.304663 6.486475 5.887072 1.358993 7.156469 6.897442 0.000000 5.935911 5.988587 5.082413 4.983549 4.994591 3.965675 6.077134 5.623660 5.509116 6.987549 6.196515 2.550265 7.436722 7.081794 1.512856 0.000000 3.982210 4.558413 2.519773 1.103941 2.124611 2.202859 4.799639 3.923479 3.465924 6.183015 4.814885 2.828249 6.756938 6.180333 4.108022 5.199380 0.000000 2.747981 4.086235 3.226906 1.106598 2.144272 2.174278 4.804195 4.420927 2.753355 6.201857 5.621193 3.496702 7.082457 6.841164 4.573465 5.949926 1.799940 0.000000 2.616814 4.186215 3.959777 2.192034 2.828890 1.104546 5.077355 4.951108 2.931644 6.394781 6.209206 2.166817 7.388402 7.314244 2.682286 4.194742 3.105056 2.482569 0.000000 4.039210 5.492455 4.383405 2.162297 3.479463 1.109545 6.162964 5.659201 4.173376 7.552834 6.740644 2.159076 8.367437 8.018241 3.226272 4.556940 2.502862 2.439071 1.780657 0.000000 2.515111 1.025663 3.833304 4.621620 3.365229 5.154099 2.107306 3.354110 2.070542 2.690014 4.555315 5.593872 4.083369 4.845878 5.626341 6.588495 5.460600 4.763831 4.679613 6.149435 0.000000 4.948098 2.731448 4.663812 6.386421 4.903053 7.049232 2.185589 3.471283 4.138747 1.096594 3.940221 7.107151 2.179444 3.455530 7.019066 7.561754 6.954227 6.740976 6.791789 8.115186 2.519896 0.000000 5.040745 5.417344 3.562263 2.866652 3.433216 2.232363 5.531614 4.674558 4.533293 6.772365 5.350882 1.102143 7.230166 6.612305 2.124067 2.777261 2.683153 3.869069 3.131316 2.620266 6.264103 7.539358 0.000000 6.125918 4.569295 2.627150 4.943340 3.952552 5.873886 3.437675 2.156651 4.873256 3.937362 1.094139 5.477423 3.453804 2.190686 5.981857 6.197984 4.623711 5.733890 6.445416 6.694386 5.484469 5.033928 5.098311 0.000000 6.963159 4.629992 5.337652 7.601180 6.118137 8.380319 3.429080 3.930542 5.897194 2.166713 3.437844 8.139120 1.095296 2.184121 8.098249 8.292112 7.851930 8.143567 8.399174 9.434725 4.808195 2.502844 8.266017 4.360777 0.000000 7.434553 5.319634 4.609587 7.064349 5.783955 7.935775 3.921617 3.444742 6.189227 3.446450 2.172373 7.503544 2.184457 1.094455 7.689919 7.722955 6.961541 7.769414 8.282353 8.881783 5.926825 4.353797 7.294367 2.534643 2.511402 0.000000 4.148338 4.820118 4.697507 3.983203 4.058119 2.761983 5.404572 5.325466 4.113295 6.459549 6.338832 2.118541 7.297530 7.249428 1.101887 2.232473 4.632747 4.684751 2.432463 3.470605 5.239392 6.830456 3.095431 6.598291 8.197787 8.120802 0.000000 6.477671 6.406102 5.017747 5.059907 5.140897 4.212389 6.318820 5.626828 5.915761 7.242668 6.011795 2.698890 7.524841 6.965842 2.173712 1.104465 5.037327 6.094268 4.695624 4.712101 7.122661 7.942252 2.463003 5.824169 8.399932 7.499428 3.137638 0.000000 6.024981 5.721655 5.115442 5.448904 5.151617 4.605793 5.691529 5.376319 5.501915 6.419572 5.860600 3.280621 6.813948 6.561431 2.174560 1.107807 5.733863 6.426759 4.710672 5.356827 6.251696 6.941835 3.553213 5.983099 7.583396 7.178470 2.600684 1.790406 0.000000 6.653559 6.907338 6.142462 5.803465 5.951092 4.595923 7.091766 6.707391 6.379154 7.979580 7.299295 3.273964 8.464037 8.155406 2.175064 1.107844 6.046951 6.698818 4.725243 5.020842 7.429930 8.486252 3.547887 7.298368 9.286863 8.784677 2.607018 1.790600 1.777752 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7712625 0.3395064 0.2900612</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= 182 182 183 183 183 MxSgAt= 30 MxSgA2= 30.</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 7750 NPrTT= 39718 LenC2= 7100 LenP2D= 23608.</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= 188 RedAO= T EigKep= 6.73D-04 NBF= 188</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188</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= 184 184 184 184 184 MxSgAt= 30 MxSgA2= 30.</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">-687.261849274136</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.184427359018</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.077421915118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.471162061845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.286734702827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.476140486279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004978424434</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.556091565353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.079951079073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.593009044141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.036917478788</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.593745876028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000736831887</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.594107000516</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000361124488</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.594137976126</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030975610</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.594280454305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000142478179</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.594279929795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000524509</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.594280979955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001050160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.594281059740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000079784</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.594281091688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.594281095510</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003822</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.594281095740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.594281095731</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">-687.594281095741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</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">-687.594281096</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.847678030809e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.646970162742e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.251366327178e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=161326699.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      126898 IEndB=      126898 NGot=   402653184 MDV=   244702026</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   244702026 LenY=   244666241</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=  17766 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">1.13031978e+00 -4.36520430e-01 3.16972128e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="30">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="30">8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.052805837 0.049690637 0.029780006</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005598416 -0.018502618 -0.019872250</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017849572 -0.014963808 -0.009281433</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001281130 0.007292399 -0.011158676</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012792318 0.015709684 0.009161584</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010752556 0.012875895 0.005782554</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002093809 0.008768169 0.010292373</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007816198 -0.001203401 -0.005626457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.050385801 -0.038147891 -0.018687397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007369278 0.006562619 0.004065569</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009503831 0.000690362 -0.005207364</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003138212 0.014216045 -0.007774790</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012279433 -0.005914743 -0.000076153</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011777201 -0.007183451 -0.002254642</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001463393 -0.014587119 0.008974718</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000350759 -0.009739747 0.002659029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004299350 -0.000073434 0.005193685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000395914 -0.001397383 0.002902540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000680482 -0.003742548 -0.004435113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001588354 0.001158300 -0.002667691</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002911800 0.002469826 0.001035980</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001509412 0.002971637 0.004939906</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001237770 -0.007451431 -0.002727498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002012729 0.000647678 -0.000390106</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002596997 -0.000192027 0.001441517</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002295874 -0.002483328 -0.001872397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000952035 0.007866950 0.002008860</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001827667 -0.000360936 -0.004629177</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001812718 -0.001984733 0.005651551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005014705 -0.002991603 0.002771273</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.052805837</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012847681</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">-687.605326943996</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.605341120620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014176624</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.605340951238</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000169382</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.605341168524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000217286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.605341195494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026970</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.605341197521</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.605341197870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000349</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.605341197887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.605341197875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-687.605341198</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">6.841588654832e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.639866643987e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.248165762405e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=161326699.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      126898 IEndB=      126898 NGot=   402653184 MDV=   244702026</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   244702026 LenY=   244666241</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=  17766 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="188">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188</array>
                     <array dataType="xsd:string" dictRef="x:label" size="188">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.841588654832D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2508.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-11T18:02:30.000+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">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.202649 -0.445588 0.041141 -0.522430 0.029972 -0.491457 0.369213 0.034704 0.065093 -0.392492 -0.347314 -0.142229 -0.206846 -0.231355 -0.186928 -0.745405 0.229522 0.222233 0.263830 0.218247 0.326960 0.238027 0.240589 0.265090 0.234859 0.238337 0.230999 0.225882 0.219711 0.220284</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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                               delimiter="|"
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                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <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">8   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">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  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">15  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">16  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">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>
                           <scalar dataType="xsd:string" dictRef="x:label">30  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="188">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="188">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="188">1.13252 0.85917 0.97318 0.86015 1.17495 1.03867 1.16083 0.36604 0.29964 0.37796 1.15918 0.83104 0.82840 0.75479 1.00843 1.05907 1.04676 0.14653 0.27720 0.30154 1.15979 0.83020 0.89037 0.76746 0.92664 0.93960 1.04551 -0.02874 0.17267 0.27956 1.17426 0.81418 0.72417 0.69009 0.84361 0.93377 0.90259 0.07340 0.18506 0.15810 1.17448 0.81398 0.77511 0.41422 0.90297 0.80287 0.83001 -0.06588 0.12030 0.16157 1.17429 0.81422 0.72626 0.65884 0.87208 0.87575 0.91750 0.15764 0.09502 0.18856 1.17436 0.81397 0.76825 0.29873 0.89152 0.81568 0.87607 -0.09190 0.07358 0.00711 1.17431 0.81401 0.76242 0.36382 0.85926 0.88023 0.86707 0.02534 0.10108 0.11858 1.17451 0.81400 0.78756 0.25109 0.81556 0.82755 0.85563 0.12891 0.12787 0.17925 1.17432 0.81413 0.74723 0.54274 0.88135 0.86628 0.88643 0.07705 0.19354 0.19811 1.17440 0.81402 0.75721 0.56070 0.89547 0.83374 0.87864 0.04792 0.17739 0.19810 1.17448 0.81411 0.75729 0.46137 0.75880 0.89072 0.92625 0.24252 0.05850 0.05714 1.17443 0.81415 0.75849 0.53075 0.91124 0.82771 0.85738 0.14735 0.10272 0.08237 1.17439 0.81418 0.75381 0.52724 0.89830 0.85297 0.86026 0.07830 0.18912 0.08589 1.17448 0.81420 0.75735 0.47536 0.75282 0.88999 0.92816 0.25828 0.03915 0.08885 1.17423 0.81437 0.72707 0.70475 0.91675 0.87430 0.92789 0.21424 0.14092 0.23758 0.51067 0.26308 0.50768 0.26540 0.51087 0.23709 0.51090 0.27715 0.48701 0.18224 0.51314 0.25312 0.51497 0.26542 0.51167 0.22522 0.51494 0.25165 0.51483 0.24879 0.51556 0.26661 0.51040 0.26684 0.50765 0.27234 0.50741 0.27211</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="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.243099 -0.412930 0.016950 -0.499225 0.070370 -0.480146 0.372647 0.033882 0.038053 -0.381177 -0.337590 -0.141181 -0.206590 -0.234454 -0.178648 -0.732114 0.226246 0.226920 0.252036 0.211955 0.330749 0.233742 0.219615 0.263110 0.233412 0.236379 0.217832 0.222760 0.220014 0.220485</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.24710141e+00 -6.19588247e-01 3.01474255e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.1698 -1.5748 0.7663</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.6215</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-84.3531 -97.9312 -90.8467</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.0216 6.7703 0.0285</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.6906 -6.8875 0.1970 2.0216 6.7703 0.0285</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">68.0168 -5.3479 9.5014 21.9458 -6.4481 7.3539 10.3241 5.9206 -13.4935 24.2091</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3486.2635 -1371.8130 -645.7766 -128.7755 159.1272 31.2052 -7.3575 99.1192 30.1634 -779.8195 -664.6528 -308.1312 22.6451 35.3318 11.8274</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">-687.6053412</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.368E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.2E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">4.9742736,-5.120704,0.1464304,1.5029914,5.033544,0.0212021</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H14N2O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.2471014 -0.6195882 0.3014743</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.00766938"
                        y3="2.57363507"
                        z3="1.00711278">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000058268 0.000086413 0.000039889</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000014111 0.000041984 0.000034918</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000028771 -0.000046323 -0.000016903</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000010033 -0.000050192 0.000044306</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000005736 0.000135496 0.000027137</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000032959 -0.000009425 -0.000011877</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000041995 -0.000014696 -0.000014799</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000028127 0.000005804 0.000010121</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000029546 -0.000169194 -0.000086776</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000024714 0.000015787 0.000002005</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000002153 0.000006188 0.000004349</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000008426 -0.000037201 0.000003793</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000007243 -0.000006241 -0.000003935</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000008238 0.000011859 0.000011654</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000013026 0.000033808 0.000009208</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000014996 0.000009597 -0.000011822</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000008119 -0.000000752 -0.000007914</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000001006 0.000004379 -0.000023317</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000005381 -0.000001078 -0.000002644</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000012074 -0.000011260 -0.000007339</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000017412 0.000001939 -0.000013875</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000003611 0.000006586 0.000002581</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000004633 0.000014807 0.000002335</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000010400 0.000000935 0.000005085</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000000570 0.000011761 0.000008322</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000004869 0.000005384 0.000006423</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000004865 -0.000023205 -0.000014350</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000001156 -0.000010256 0.000008132</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000005426 -0.000008174 0.000000506</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000000562 -0.000004732 -0.000005211</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="0.99364848"
                        y3="1.37375247"
                        z3="0.96083424"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.10125362"
                        y3="-0.03744034"
                        z3="-1.29694196"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.05827798"
                        y3="1.13018597"
                        z3="-1.30471926"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.68520113"
                        y3="0.87637212"
                        z3="-0.73714963"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.20701823"
                        y3="0.61433593"
                        z3="-0.37430897"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.84864386"
                        y3="0.41419839"
                        z3="0.40750653"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.372006"
                        y3="-0.28997018"
                        z3="-0.74745627"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.28743222"
                        y3="1.68119556"
                        z3="0.46255806"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.13171942"
                        y3="0.13746452"
                        z3="0.94311321"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.20653614"
                        y3="-1.26851263"
                        z3="-1.34893362"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.16003226"
                        y3="-0.88060469"
                        z3="-0.13841081"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.93779947"
                        y3="-0.83754103"
                        z3="0.32752045"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.47896049"
                        y3="-1.54278946"
                        z3="-0.81942388"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.15008258"
                        y3="-1.4729003"
                        z3="1.08467954"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.11716242"
                        y3="-2.96540369"
                        z3="1.32979513"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.11647689"
                        y3="0.63213261"
                        z3="-2.28820354"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.201128"
                        y3="2.21882661"
                        z3="-1.44261552"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.17020737"
                        y3="1.16218334"
                        z3="0.58409068"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.16215647"
                        y3="0.88683729"
                        z3="-0.86882397"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.29096713"
                        y3="1.91018186"
                        z3="1.78292295"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.48947818"
                        y3="0.6795278"
                        z3="1.82668275"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.12964569"
                        y3="-1.51541189"
                        z3="-1.03886367"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.82020128"
                        y3="-1.79226384"
                        z3="-2.2284616"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.92989053"
                        y3="-1.05384892"
                        z3="0.73817778"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.11836089"
                        y3="-2.29820108"
                        z3="-1.28670481"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.17028306"
                        y3="-0.83022491"
                        z3="1.97950651"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.08931147"
                        y3="-3.52830348"
                        z3="0.37994697"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.22937977"
                        y3="-3.25415104"
                        z3="1.92620413"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.00639958"
                        y3="-3.29826503"
                        z3="1.90056481"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">200.1518999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H14N2O/c1-2-3-4-9-12-13(16)15-11-8-6-5-7-10(11)14-12/h2-3,5-8,15H,4,9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,12,6,14,13,11,10,4,8,7,5,9,3,2,1/CRV:2.3,3.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.2,16.1/rA:30O1NN2CC3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s2;s3s7;s1s2s5;s7;s8;s6;s10;s11s13;s12;s15;s4;s4;s6;s6;s2;s10;s12;s11;s13;s14;s15;s16;s16;s16;/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-KIMIK2077</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000291058</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">84</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H14N2O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.00767"
                        y3="2.57364"
                        z3="1.00711"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.99365"
                        y3="1.37375"
                        z3="0.96083"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.10125"
                        y3="-0.03744"
                        z3="-1.29694"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.05828"
                        y3="1.13019"
                        z3="-1.30472"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.6852"
                        y3="0.87637"
                        z3="-0.73715"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.20702"
                        y3="0.61434"
                        z3="-0.37431"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.84864"
                        y3="0.4142"
                        z3="0.40751"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.37201"
                        y3="-0.28997"
                        z3="-0.74746"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.28743"
                        y3="1.6812"
                        z3="0.46256"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.13172"
                        y3="0.13747"
                        z3="0.94311"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.20654"
                        y3="-1.26851"
                        z3="-1.34893"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.16003"
                        y3="-0.88061"
                        z3="-0.13841"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.9378"
                        y3="-0.83754"
                        z3="0.32752"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.47896"
                        y3="-1.54279"
                        z3="-0.81942"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.15008"
                        y3="-1.4729"
                        z3="1.08468"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.11716"
                        y3="-2.9654"
                        z3="1.3298"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.11648"
                        y3="0.63213"
                        z3="-2.2882"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.20113"
                        y3="2.21883"
                        z3="-1.44262"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.17021"
                        y3="1.16218"
                        z3="0.58409"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.16216"
                        y3="0.88684"
                        z3="-0.86882"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.29097"
                        y3="1.91018"
                        z3="1.78292"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.48948"
                        y3="0.67953"
                        z3="1.82668"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.12965"
                        y3="-1.51541"
                        z3="-1.03886"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.8202"
                        y3="-1.79226"
                        z3="-2.22846"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.92989"
                        y3="-1.05385"
                        z3="0.73818"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.11836"
                        y3="-2.2982"
                        z3="-1.2867"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.17028"
                        y3="-0.83023"
                        z3="1.97951"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.08931"
                        y3="-3.5283"
                        z3="0.37995"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.22938"
                        y3="-3.25415"
                        z3="1.9262"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.0064"
                        y3="-3.29827"
                        z3="1.90057"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
               </bondArray>
               <formula concise="C13H14N2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">200.1518999999999</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/C13H14N2O/c1-2-3-4-9-12-13(16)15-11-8-6-5-7-10(11)14-12/h2-3,5-8,15H,4,9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,12,6,14,13,11,10,4,8,7,5,9,3,2,1/CRV:2.3,3.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.2,16.1/rA:30O1NN2CC3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s2;s3s7;s1s2s5;s7;s8;s6;s10;s11s13;s12;s15;s4;s4;s6;s6;s2;s10;s12;s11;s13;s14;s15;s16;s16;s16;/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-9721.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=000291058-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000291058</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000207 0.000047 0.077372 0.022047</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">-5.074035e-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">1019.9367000066</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">188</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">440</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">188</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">57</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.007669"
                                 y3="2.573635"
                                 z3="1.007113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.993648"
                                 y3="1.373752"
                                 z3="0.960834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.101254"
                                 y3="-0.03744"
                                 z3="-1.296942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.058278"
                                 y3="1.130186"
                                 z3="-1.304719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.685201"
                                 y3="0.876372"
                                 z3="-0.73715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.207018"
                                 y3="0.614336"
                                 z3="-0.374309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.848644"
                                 y3="0.414198"
                                 z3="0.407507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.372006"
                                 y3="-0.28997"
                                 z3="-0.747456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.287432"
                                 y3="1.681196"
                                 z3="0.462558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.131719"
                                 y3="0.137465"
                                 z3="0.943113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.206536"
                                 y3="-1.268513"
                                 z3="-1.348934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.160032"
                                 y3="-0.880605"
                                 z3="-0.138411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.937799"
                                 y3="-0.837541"
                                 z3="0.32752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.47896"
                                 y3="-1.542789"
                                 z3="-0.819424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.150083"
                                 y3="-1.4729"
                                 z3="1.08468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.117162"
                                 y3="-2.965404"
                                 z3="1.329795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.116477"
                                 y3="0.632133"
                                 z3="-2.288204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.201128"
                                 y3="2.218827"
                                 z3="-1.442616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.170207"
                                 y3="1.162183"
                                 z3="0.584091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.162156"
                                 y3="0.886837"
                                 z3="-0.868824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.290967"
                                 y3="1.910182"
                                 z3="1.782923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.489478"
                                 y3="0.679528"
                                 z3="1.826683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.129646"
                                 y3="-1.515412"
                                 z3="-1.038864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.820201"
                                 y3="-1.792264"
                                 z3="-2.228462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.929891"
                                 y3="-1.053849"
                                 z3="0.738178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.118361"
                                 y3="-2.298201"
                                 z3="-1.286705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.170283"
                                 y3="-0.830225"
                                 z3="1.979507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.089311"
                                 y3="-3.528303"
                                 z3="0.379947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.22938"
                                 y3="-3.254151"
                                 z3="1.926204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.0064"
                                 y3="-3.298265"
                                 z3="1.900565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                        </bondArray>
                        <formula concise="C13H14N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">200.1518999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H14N2O/c1-2-3-4-9-12-13(16)15-11-8-6-5-7-10(11)14-12/h2-3,5-8,15H,4,9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,12,6,14,13,11,10,4,8,7,5,9,3,2,1/CRV:2.3,3.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.2,16.1/rA:30O1NN2CC3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s2;s3s7;s1s2s5;s7;s8;s6;s10;s11s13;s12;s15;s4;s4;s6;s6;s2;s10;s12;s11;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 2.333909 0.000000 3.654599 2.808092 0.000000 2.920940 3.808715 2.454993 0.000000 2.455024 2.439072 1.329260 1.507281 0.000000 3.253354 4.472685 3.495816 1.565684 2.561226 0.000000 3.630595 1.399262 2.482437 4.325320 2.818548 5.119669 0.000000 4.116017 2.414411 1.407308 3.754229 2.364860 4.682357 1.434216 0.000000 1.269539 1.408534 2.490106 2.561791 1.498420 3.219087 2.484177 2.846641 0.000000 4.803494 2.469831 3.772553 5.742326 4.235345 6.491733 1.417652 2.477360 3.782146 0.000000 5.535718 3.713178 2.439356 4.893296 3.651979 5.813913 2.458595 1.419776 4.266399 2.843627 0.000000 4.228081 4.852167 3.562177 2.572434 3.093581 1.514168 5.202055 4.610765 3.895615 6.464696 5.515060 0.000000 6.046125 3.736165 4.242419 6.518366 5.044120 7.324542 2.436764 2.835260 4.920858 1.406896 2.448164 7.113238 0.000000 6.356967 4.225199 3.728672 6.167764 4.816570 7.039433 2.827205 2.452344 5.120866 2.459749 1.405230 6.706600 1.422459 0.000000 4.579345 5.028844 4.278301 3.698286 3.861837 2.547243 5.385812 5.020491 4.304664 6.486475 5.887072 1.358994 7.156469 6.897442 0.000000 5.935911 5.988586 5.082413 4.983549 4.994591 3.965676 6.077134 5.623660 5.509116 6.987548 6.196514 2.550265 7.436722 7.081794 1.512856 0.000000 3.982210 4.558412 2.519774 1.103941 2.124611 2.202860 4.799639 3.923480 3.465924 6.183014 4.814886 2.828249 6.756938 6.180333 4.108023 5.199381 0.000000 2.747982 4.086235 3.226906 1.106599 2.144272 2.174278 4.804195 4.420927 2.753356 6.201857 5.621194 3.496702 7.082457 6.841164 4.573466 5.949927 1.799940 0.000000 2.616814 4.186214 3.959777 2.192034 2.828890 1.104546 5.077355 4.951107 2.931644 6.394780 6.209206 2.166817 7.388401 7.314243 2.682286 4.194742 3.105057 2.482570 0.000000 4.039210 5.492454 4.383405 2.162296 3.479463 1.109545 6.162964 5.659201 4.173376 7.552833 6.740644 2.159075 8.367436 8.018240 3.226272 4.556940 2.502862 2.439071 1.780657 0.000000 2.515110 1.025664 3.833304 4.621620 3.365230 5.154099 2.107307 3.354110 2.070541 2.690014 4.555315 5.593872 4.083369 4.845878 5.626341 6.588495 5.460601 4.763832 4.679613 6.149435 0.000000 4.948097 2.731448 4.663812 6.386421 4.903053 7.049232 2.185588 3.471283 4.138747 1.096595 3.940222 7.107151 2.179445 3.455530 7.019066 7.561754 6.954227 6.740976 6.791789 8.115186 2.519896 0.000000 5.040745 5.417344 3.562263 2.866653 3.433216 2.232363 5.531614 4.674559 4.533294 6.772365 5.350882 1.102143 7.230165 6.612305 2.124068 2.777261 2.683153 3.869070 3.131317 2.620265 6.264104 7.539358 0.000000 6.125918 4.569295 2.627150 4.943340 3.952552 5.873886 3.437676 2.156651 4.873257 3.937362 1.094139 5.477422 3.453804 2.190686 5.981858 6.197984 4.623711 5.733890 6.445416 6.694385 5.484469 5.033929 5.098311 0.000000 6.963159 4.629993 5.337653 7.601180 6.118137 8.380320 3.429080 3.930543 5.897194 2.166714 3.437845 8.139120 1.095297 2.184122 8.098250 8.292112 7.851931 8.143568 8.399174 9.434725 4.808195 2.502844 8.266018 4.360778 0.000000 7.434552 5.319634 4.609587 7.064349 5.783955 7.935774 3.921617 3.444742 6.189227 3.446450 2.172373 7.503543 2.184457 1.094455 7.689920 7.722954 6.961542 7.769414 8.282352 8.881782 5.926825 4.353797 7.294367 2.534644 2.511403 0.000000 4.148338 4.820117 4.697508 3.983203 4.058119 2.761984 5.404572 5.325466 4.113295 6.459548 6.338833 2.118542 7.297530 7.249427 1.101887 2.232473 4.632748 4.684752 2.432463 3.470606 5.239392 6.830456 3.095431 6.598292 8.197788 8.120802 0.000000 6.477671 6.406101 5.017747 5.059906 5.140896 4.212388 6.318819 5.626827 5.915761 7.242667 6.011795 2.698889 7.524840 6.965841 2.173712 1.104465 5.037327 6.094268 4.695623 4.712100 7.122661 7.942251 2.463003 5.824168 8.399932 7.499428 3.137638 0.000000 6.024981 5.721655 5.115443 5.448904 5.151618 4.605793 5.691529 5.376319 5.501915 6.419572 5.860600 3.280620 6.813948 6.561431 2.174560 1.107807 5.733863 6.426759 4.710672 5.356826 6.251696 6.941835 3.553213 5.983099 7.583396 7.178471 2.600684 1.790405 0.000000 6.653559 6.907338 6.142463 5.803465 5.951092 4.595923 7.091766 6.707392 6.379155 7.979580 7.299295 3.273964 8.464038 8.155406 2.175064 1.107844 6.046952 6.698819 4.725243 5.020842 7.429930 8.486253 3.547887 7.298368 9.286864 8.784678 2.607018 1.790600 1.777752 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H14N2O</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="-0.950331"
                                 y3="-2.640496"
                                 z3="-0.931515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.039938"
                                 y3="-1.423429"
                                 z3="-1.000146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.264905"
                                 y3="-0.016448"
                                 z3="1.303137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.88053"
                                 y3="-1.202532"
                                 z3="1.434681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.544111"
                                 y3="-0.937834"
                                 z3="0.789842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.084623"
                                 y3="-0.69799"
                                 z3="0.57041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.91662"
                                 y3="-0.455725"
                                 z3="-0.497243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.500204"
                                 y3="0.246116"
                                 z3="0.68216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.208103"
                                 y3="-1.741073"
                                 z3="-0.429652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.1648"
                                 y3="-0.168831"
                                 z3="-1.105088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.359021"
                                 y3="1.232708"
                                 z3="1.234277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.064026"
                                 y3="0.796932"
                                 z3="0.330644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.996045"
                                 y3="0.814001"
                                 z3="-0.53726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.596935"
                                 y3="1.517063"
                                 z3="0.633126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.128606"
                                 y3="1.387398"
                                 z3="-0.891666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.122552"
                                 y3="2.879748"
                                 z3="-1.139834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.887143"
                                 y3="-0.703476"
                                 z3="2.419356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.005907"
                                 y3="-2.292143"
                                 z3="1.581613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.09751"
                                 y3="-1.246983"
                                 z3="-0.387954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.007775"
                                 y3="-0.977904"
                                 z3="1.118616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.294765"
                                 y3="-1.958561"
                                 z3="-1.837214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.476528"
                                 y3="-0.709173"
                                 z3="-2.006961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.988092"
                                 y3="1.433369"
                                 z3="1.22725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.018694"
                                 y3="1.754487"
                                 z3="2.133756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.961333"
                                 y3="1.038171"
                                 z3="-1.003782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.255261"
                                 y3="2.278651"
                                 z3="1.062572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.193982"
                                 y3="0.74319"
                                 z3="-1.783225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.045725"
                                 y3="3.444334"
                                 z3="-0.193693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.272566"
                                 y3="3.175173"
                                 z3="-1.785964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.045584"
                                 y3="3.20409"
                                 z3="-1.659576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                        </bondArray>
                        <formula concise="C13H14N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">200.1518999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H14N2O/c1-2-3-4-9-12-13(16)15-11-8-6-5-7-10(11)14-12/h2-3,5-8,15H,4,9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,12,6,14,13,11,10,4,8,7,5,9,3,2,1/CRV:2.3,3.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.2,16.1/rA:30O1NN2CC3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s2;s3s7;s1s2s5;s7;s8;s6;s10;s11s13;s12;s15;s4;s4;s6;s6;s2;s10;s12;s11;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7712624 0.3395064 0.2900612</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= 7750 NPrTT= 39718 LenC2= 7100 LenP2D= 23608.</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= 188 RedAO= T EigKep= 6.73D-04 NBF= 188</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188</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= 183 184 184 184 184 MxSgAt= 30 MxSgA2= 30.</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">-687.284535690480</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.139084774903</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.145450915577</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.469559151166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.330474376263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.483158261779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013599110613</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.582674738715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.099516476936</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.603285566754</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020610828039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.604765870428</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001480303674</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.605113870051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000347999623</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.605154161430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040291379</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.605381127842</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000226966412</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.605380652434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000475409</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.605381576686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000924253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.605381674713</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000098026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.605381784544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000109831</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.605381791420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006876</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.605381791773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000353</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.605381791793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-687.605381791802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</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">-687.605381792</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.841586463051e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.639866364912e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.248165636809e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=161327011.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      127210 IEndB=      127210 NGot=   402653184 MDV=   244701714</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   244701714 LenY=   244665929</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=  17766 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=    30.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     31 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=111111111111111111111111111111</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= 402652692 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=161208692.</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= 17766 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 0 Test12= 8.03D-15 1.08D-09 XBig12= 5.61D+02 1.60D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 90 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 1 Test12= 8.03D-15 1.08D-09 XBig12= 1.64D+02 2.05D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 2 Test12= 8.03D-15 1.08D-09 XBig12= 4.53D-01 7.58D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 3 Test12= 8.03D-15 1.08D-09 XBig12= 1.33D-04 1.00D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">59 vectors produced by pass 4 Test12= 8.03D-15 1.08D-09 XBig12= 2.07D-08 1.41D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 8.03D-15 1.08D-09 XBig12= 2.43D-12 1.71D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.03D-15 1.08D-09 XBig12= 9.09D-16 3.69D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.88D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 429 with 93 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 161.59 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">205.301 44.214 146.698 -10.575 11.669 132.757</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">398.410 145.701 298.841 -22.904 50.148 273.904</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">PT1682S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-11T18:10:36.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="57">-18.74559 -14.06581 -14.01696 -10.01474 -9.97726 -9.96054 -9.95431 -9.92938 -9.92880 -9.92092 -9.92035 -9.89832 -9.89307 -9.89169 -9.88815 -9.88325 -0.96353 -0.90089 -0.85672 -0.78772 -0.72914 -0.70335 -0.69592 -0.67611 -0.63140 -0.61113 -0.58905 -0.57831 -0.54151 -0.51711 -0.48987 -0.48484 -0.47524 -0.43117 -0.42279 -0.41774 -0.40364 -0.39753 -0.39389 -0.36988 -0.36830 -0.35648 -0.35103 -0.34769 -0.34591 -0.33397 -0.32927 -0.31205 -0.30652 -0.29579 -0.28744 -0.28185 -0.24373 -0.23265 -0.20922 -0.20535 -0.19783</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="131">-0.10177 -0.05286 -0.04270 -0.00551 0.02650 0.04856 0.08145 0.09913 0.10684 0.11687 0.12005 0.12410 0.12910 0.13304 0.13824 0.14533 0.15466 0.15942 0.16083 0.17024 0.17742 0.18044 0.18975 0.19166 0.19673 0.20380 0.21240 0.23142 0.24005 0.24525 0.25343 0.26409 0.26847 0.27008 0.27714 0.28129 0.29658 0.30056 0.30614 0.31421 0.31746 0.33150 0.33275 0.34532 0.34874 0.35200 0.35764 0.36477 0.36814 0.37427 0.38298 0.38875 0.39322 0.40566 0.40663 0.41563 0.42217 0.43497 0.44623 0.46118 0.46819 0.47851 0.48426 0.49495 0.50429 0.52734 0.53298 0.56236 0.58333 0.58703 0.59787 0.60564 0.60764 0.61811 0.63704 0.64487 0.66639 0.67276 0.72077 0.72293 0.78752 0.80931 0.82001 0.83879 0.85527 0.87875 0.88276 0.88869 0.91954 0.92427 0.94871 0.96493 0.97369 0.99507 1.00688 1.02674 1.05898 1.06312 1.09471 1.10500 1.11120 1.12089 1.12463 1.14174 1.17362 1.19341 1.26831 1.27665 1.32097 1.33638 1.38901 1.41956 1.45920 1.50277 1.71755 22.27042 22.37251 22.44463 22.52826 22.55583 22.56910 22.61077 22.63405 22.63681 22.65043 22.67164 22.73143 22.75443 31.47743 31.55218 41.56595</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="30">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="30">O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="30">-0.243115 -0.413003 0.017026 -0.499208 0.070218 -0.480139 0.372787 0.033704 0.038200 -0.381223 -0.337603 -0.141282 -0.206579 -0.234424 -0.178544 -0.732118 0.226248 0.226925 0.252035 0.211955 0.330750 0.233762 0.219665 0.263130 0.233411 0.236367 0.217800 0.222762 0.220007 0.220486</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">O N N C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.243115 -0.082253 0.017026 -0.046036 0.070218 -0.016149 0.372787 0.033704 0.038200 -0.147461 -0.074473 0.078383 0.026831 0.001943 0.039256 -0.068863</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.22253526e+00 6.29799090e-01 -3.72395961e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.05301213e+02 4.42136032e+01 1.46697587e+02 -1.05750520e+01 1.16686957e+01 1.32756970e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-7.0613 -0.0008 -0.0004 -0.0002 4.5450 7.9836 24.8160 29.2616 71.7233</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="84">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="84">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="84">24.5756 29.1973 71.6998 84.2956 118.0251 148.9433 173.6031 196.8362 250.4298 262.2410 296.0815 309.5793 334.7188 400.2021 421.7695 448.3265 466.8213 474.4304 499.6617 556.6950 571.6714 593.0087 667.0486 696.4097 717.1127 746.2872 755.1409 774.8607 788.4614 811.8423 857.5482 867.0698 895.8486 927.9341 942.3064 952.5578 976.9564 986.3825 1000.4067 1023.6395 1044.7041 1061.0031 1099.3019 1113.0509 1155.6624 1170.3764 1189.7878 1197.1933 1227.1688 1259.3104 1272.3247 1275.4075 1291.8086 1306.8911 1322.8431 1345.7796 1375.6172 1392.8452 1407.2466 1440.1209 1461.8853 1464.8694 1470.3121 1472.9451 1474.2165 1535.1398 1579.8321 1615.1525 1620.0100 1690.0482 2963.3547 2970.5923 3003.1568 3036.9986 3051.9134 3066.7133 3073.3043 3081.3221 3090.2282 3126.8101 3145.4773 3160.0020 3176.6636 3502.1992</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="84">4.5550 4.2713 2.7066 2.4724 5.3191 2.5378 3.6555 1.3156 4.8229 2.5534 2.6508 5.2332 3.4630 3.9072 4.5578 7.8498 3.1867 2.7003 3.2299 4.3153 4.5087 8.1083 4.2090 6.1414 1.6585 2.2148 1.6333 1.3352 3.7687 3.5673 2.0015 1.5363 5.2013 2.1953 1.7468 1.3784 1.0941 1.3228 2.4251 2.0835 1.5332 2.0882 2.7926 1.6986 2.5577 1.1929 1.3303 1.4517 2.2701 1.7034 2.1185 1.5135 1.2825 2.1324 1.3224 1.6074 2.5581 1.2396 3.9793 1.1488 1.0491 1.5329 1.6982 1.1860 2.0739 9.5942 6.8839 5.0133 7.1304 6.1704 1.0364 1.0647 1.0599 1.0971 1.0953 1.0934 1.0959 1.0996 1.0926 1.0879 1.0894 1.0940 1.0999 1.0768</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="84">0.0016 0.0021 0.0082 0.0104 0.0437 0.0332 0.0649 0.0300 0.1782 0.1035 0.1369 0.2955 0.2286 0.3687 0.4777 0.9296 0.4092 0.3581 0.4751 0.7880 0.8681 1.6800 1.1034 1.7549 0.5025 0.7268 0.5487 0.4723 1.3804 1.3852 0.8672 0.6805 2.4594 1.1137 0.9139 0.7369 0.6153 0.7583 1.4300 1.2863 0.9859 1.3850 1.9884 1.2398 2.0126 0.9627 1.1095 1.2259 2.0142 1.5915 2.0206 1.4505 1.2610 2.1458 1.3634 1.7152 2.8521 1.4169 4.6430 1.4037 1.3209 1.9380 2.1630 1.5160 2.6556 13.3216 10.1230 7.7056 11.0255 10.3839 5.3624 5.5357 5.6323 5.9619 6.0106 6.0589 6.0985 6.1513 6.1474 6.2669 6.3506 6.4364 6.5394 7.7814</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="84">0.3559 0.1007 2.3980 1.6456 0.1018 1.3483 1.5244 1.1030 5.3628 1.6964 3.5500 4.1369 0.9774 2.2249 9.2169 7.7674 6.8014 1.8376 2.5708 1.8874 2.0950 12.4950 2.5681 0.3743 7.3358 0.8356 0.5528 178.5746 17.4817 1.5037 3.1801 1.0359 2.0807 10.1047 19.8459 4.7790 57.9576 0.0109 6.4191 5.8990 0.1188 28.3546 12.2033 10.2737 9.3159 11.3041 3.5068 17.3411 2.0184 7.6076 3.7251 5.5438 0.6236 2.9781 1.8653 4.8774 2.8823 11.3302 8.3546 14.5041 15.0518 1.1475 26.2196 22.2435 6.0302 40.0930 7.9531 415.6079 3.4551 0.8682 38.8507 45.1810 30.5570 30.3455 4.4051 4.3438 1.0824 11.4530 70.7609 4.9949 8.0815 15.4804 17.9096 28.7706</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="30">8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="7560">-0.04 0.13 -0.05 0.00 0.07 -0.03 0.07 0.02 0.02 0.04 0.07 0.03 0.03 0.07 0.00 0.00 0.00 0.04 0.04 0.01 0.00 0.08 -0.01 0.03 -0.01 0.09 -0.03 0.06 -0.03 0.01 0.13 -0.07 0.06 -0.07 -0.01 -0.02 0.10 -0.09 0.04 0.14 -0.11 0.07 -0.21 -0.06 -0.04 -0.30 -0.07 -0.10 0.05 0.11 0.01 0.07 0.07 0.08 -0.01 -0.04 0.06 0.03 -0.01 0.08 -0.03 0.08 -0.05 0.03 -0.01 -0.01 -0.01 0.03 -0.05 0.15 -0.09 0.08 0.12 -0.12 0.05 0.18 -0.16 0.10 -0.26 -0.11 -0.01 -0.24 -0.03 -0.14 -0.37 -0.06 -0.20 -0.36 -0.14 -0.03 0.09 -0.11 0.04 0.09 -0.11 0.06 -0.03 0.05 -0.08 -0.01 0.02 -0.08 0.01 0.01 -0.05 0.01 0.02 -0.11 0.06 -0.07 0.03 0.00 0.02 -0.05 0.07 -0.07 0.02 0.09 -0.11 0.07 -0.04 0.07 -0.08 -0.06 0.04 0.00 0.06 -0.06 0.04 -0.01 0.03 -0.04 -0.12 0.13 0.05 -0.21 0.15 0.16 -0.03 0.02 -0.08 -0.02 0.02 -0.08 0.07 0.08 -0.14 0.00 -0.06 -0.16 0.14 -0.17 0.11 0.14 -0.18 0.13 -0.08 -0.02 0.05 -0.09 0.14 -0.14 0.08 -0.09 0.07 -0.04 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                        id="a2"
                        x3="0.993648"
                        y3="1.373752"
                        z3="0.960834"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.101254"
                        y3="-0.03744"
                        z3="-1.296942"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.058278"
                        y3="1.130186"
                        z3="-1.304719"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.685201"
                        y3="0.876372"
                        z3="-0.73715"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.207018"
                        y3="0.614336"
                        z3="-0.374309"/>
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                        id="a7"
                        x3="1.848644"
                        y3="0.414198"
                        z3="0.407507"/>
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                        x3="1.372006"
                        y3="-0.28997"
                        z3="-0.747456"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.287432"
                        y3="1.681196"
                        z3="0.462558"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.131719"
                        y3="0.137465"
                        z3="0.943113"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.206536"
                        y3="-1.268513"
                        z3="-1.348934"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.160032"
                        y3="-0.880605"
                        z3="-0.138411"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.937799"
                        y3="-0.837541"
                        z3="0.32752"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.47896"
                        y3="-1.542789"
                        z3="-0.819424"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.150083"
                        y3="-1.4729"
                        z3="1.08468"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.117162"
                        y3="-2.965404"
                        z3="1.329795"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.116477"
                        y3="0.632133"
                        z3="-2.288204"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.201128"
                        y3="2.218827"
                        z3="-1.442616"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.170207"
                        y3="1.162183"
                        z3="0.584091"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.162156"
                        y3="0.886837"
                        z3="-0.868824"/>
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                        id="a21"
                        x3="1.290967"
                        y3="1.910182"
                        z3="1.782923"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.489478"
                        y3="0.679528"
                        z3="1.826683"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.129646"
                        y3="-1.515412"
                        z3="-1.038864"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.820201"
                        y3="-1.792264"
                        z3="-2.228462"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.929891"
                        y3="-1.053849"
                        z3="0.738178"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.118361"
                        y3="-2.298201"
                        z3="-1.286705"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.170283"
                        y3="-0.830225"
                        z3="1.979507"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.089311"
                        y3="-3.528303"
                        z3="0.379947"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.22938"
                        y3="-3.254151"
                        z3="1.926204"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.0064"
                        y3="-3.298265"
                        z3="1.900565"/>
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               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">200.1518999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H14N2O/c1-2-3-4-9-12-13(16)15-11-8-6-5-7-10(11)14-12/h2-3,5-8,15H,4,9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,12,6,14,13,11,10,4,8,7,5,9,3,2,1/CRV:2.3,3.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.2,16.1/rA:30O1NN2CC3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s2;s3s7;s1s2s5;s7;s8;s6;s10;s11s13;s12;s15;s4;s4;s6;s6;s2;s10;s12;s11;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
