<?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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000214434</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.11702"
                        y3="1.53845"
                        z3="-0.55536"/>
                  <atom elementType="N"
                        id="a2"
                        x3="1.36501"
                        y3="-0.70059"
                        z3="-0.83494"/>
                  <atom elementType="N"
                        id="a3"
                        x3="4.40965"
                        y3="-0.23444"
                        z3="-0.90111"/>
                  <atom elementType="N"
                        id="a4"
                        x3="4.75751"
                        y3="-0.32959"
                        z3="0.48881"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.14569"
                        y3="0.94001"
                        z3="-0.3742"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.00032"
                        y3="-0.42764"
                        z3="-0.55053"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.99126"
                        y3="0.46705"
                        z3="-0.83391"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.41013"
                        y3="0.85537"
                        z3="-1.08651"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.22426"
                        y3="1.85575"
                        z3="-0.04758"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.99193"
                        y3="-1.50028"
                        z3="-0.50377"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.28753"
                        y3="1.4271"
                        z3="0.76646"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.20249"
                        y3="3.17421"
                        z3="-0.53626"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.28004"
                        y3="-1.29219"
                        z3="-1.02662"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.65721"
                        y3="-2.74602"
                        z3="0.05388"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.32387"
                        y3="2.31052"
                        z3="1.07516"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.24308"
                        y3="4.04994"
                        z3="-0.22047"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.22555"
                        y3="-2.31862"
                        z3="-0.97618"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.60994"
                        y3="-3.76642"
                        z3="0.10073"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.1424"
                        y3="-1.51756"
                        z3="1.16366"/>
                  <atom elementType="C"
                        id="a20"
                        x3="6.25309"
                        y3="-0.40252"
                        z3="0.56935"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.3048"
                        y3="3.61978"
                        z3="0.58247"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.89436"
                        y3="-3.55452"
                        z3="-0.41067"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.51236"
                        y3="1.20433"
                        z3="-2.14567"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.6777"
                        y3="1.72846"
                        z3="-0.43563"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.03475"
                        y3="-1.11846"
                        z3="-1.29098"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.29961"
                        y3="0.40885"
                        z3="1.15825"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.36917"
                        y3="3.50554"
                        z3="-1.15675"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.53748"
                        y3="-0.33409"
                        z3="-1.47778"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.34925"
                        y3="-2.91182"
                        z3="0.43924"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.14817"
                        y3="1.97795"
                        z3="1.70491"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.22624"
                        y3="5.07066"
                        z3="-0.60021"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.22253"
                        y3="-2.15611"
                        z3="-1.38264"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.34923"
                        y3="-4.73061"
                        z3="0.53424"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.38194"
                        y3="-1.46715"
                        z3="2.23764"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.04347"
                        y3="-1.46339"
                        z3="1.07545"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.47085"
                        y3="-2.49453"
                        z3="0.78186"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.69521"
                        y3="-1.31853"
                        z3="0.15288"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.68353"
                        y3="0.45624"
                        z3="0.02604"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.54258"
                        y3="-0.31211"
                        z3="1.62722"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.11527"
                        y3="4.3049"
                        z3="0.82622"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.63409"
                        y3="-4.35184"
                        z3="-0.37291"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
               </bondArray>
               <formula concise="C18H19N3O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">274.21209999999985</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/C18H19N3O/c1-21(2)19-13-16-20-17(14-9-5-3-6-10-14)18(22-16)15-11-7-4-8-12-15/h3-12,19H,13H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,22,21,17,18,15,16,13,14,11,12,8,10,9,7,6,5,3,2,4,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:41ON2NNC3C3C3CC3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s2s5;s1s2;s3s7;s5;s6;s9;s9;s10;s10;s11;s12;s13;s14;s4;s4;s15s16;s17s18;s8;s8;s3;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;/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-24257.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=000214434.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000214434</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">16 14 14 14 12 12 12 12 12 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 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">0 2 2 2 0 0 0 0 0 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 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="43">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 1 2 2 3 3 3 4 4 5 5 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 20 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">5 7 6 7 4 8 25 19 20 6 9 10 8 23 24 11 12 13 14 15 26 16 27 17 28 18 29 21 30 21 31 22 32 22 33 34 35 36 37 38 39 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.409 1.4106 1.4205 1.325 1.4359 1.4903 1.0364 1.4984 1.4995 1.3867 1.4521 1.4619 1.4926 1.1198 1.1214 1.406 1.4063 1.4057 1.4053 1.3963 1.0911 1.3962 1.0905 1.3965 1.0899 1.3968 1.0904 1.399 1.0893 1.3989 1.0892 1.3989 1.0888 1.3986 1.0888 1.1015 1.1038 1.0991 1.0991 1.1036 1.1005 1.0889 1.0883</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="71">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="71">5 6 4 4 8 3 3 19 1 1 6 2 2 5 1 1 2 3 3 3 7 7 23 5 5 11 6 6 13 9 9 15 9 9 16 10 10 17 10 10 18 11 11 21 12 12 21 13 13 22 14 14 22 4 4 4 34 34 35 4 4 4 37 37 38 15 15 16 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">7 7 8 25 25 19 20 20 6 9 9 5 10 10 2 8 8 7 23 24 23 24 24 11 12 12 13 14 14 15 26 26 16 27 27 17 28 28 18 29 29 21 30 30 21 31 31 22 32 32 22 33 33 34 35 36 35 36 36 37 38 39 38 39 39 16 40 40 18 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="71">104.9633 106.5349 109.3503 113.2817 109.5329 112.8946 107.2676 110.2851 107.9496 115.2591 136.7851 108.429 121.1634 130.399 112.1212 115.1484 132.7228 115.2291 106.5176 109.7007 109.1429 109.3383 106.5335 119.9776 120.1054 119.9154 120.0955 120.0951 119.8073 119.7604 120.0513 120.1878 119.862 119.6306 120.507 119.8818 120.0378 120.0784 119.8958 119.6619 120.4399 120.2718 119.7532 119.9747 120.1718 119.8284 119.9998 120.2436 119.7865 119.9695 120.2277 119.7973 119.9747 108.2747 109.5009 115.1887 106.9882 108.3225 108.262 114.9223 108.948 108.0593 107.7634 109.0813 107.8612 120.0159 119.9895 119.9944 119.9391 120.0244 120.036</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>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="96">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">7 7 5 5 7 7 6 6 8 8 25 25 4 4 4 25 25 25 3 3 3 20 20 20 3 3 3 19 19 19 1 1 9 9 1 1 6 6 2 2 5 5 1 1 1 2 2 2 5 5 12 12 5 5 11 11 6 6 14 14 6 6 13 13 9 9 26 26 9 9 27 27 10 10 28 28 10 10 29 29 11 11 30 30 12 12 31 31 13 13 32 32 14 14 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">5 5 7 7 6 6 7 7 4 4 4 4 8 8 8 8 8 8 19 19 19 19 19 19 20 20 20 20 20 20 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="96">6 9 2 8 5 10 1 8 19 20 19 20 7 23 24 7 23 24 34 35 36 34 35 36 37 38 39 37 38 39 2 10 2 10 11 12 11 12 13 14 13 14 3 23 24 3 23 24 15 26 15 26 16 27 16 27 17 28 17 28 18 29 18 29 21 30 21 30 21 31 21 31 22 32 22 32 22 33 22 33 16 40 16 40 15 40 15 40 18 41 18 41 17 41 17 41</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="96">-0.3097 178.9417 0.0513 179.1812 -0.4142 178.6251 0.2203 -178.7075 105.4518 -132.8548 -17.0203 104.6731 -83.8125 155.0002 40.0732 40.8739 -80.3134 164.7596 -174.9783 -58.6597 63.6112 65.0471 -178.6342 -56.3633 -66.9414 54.0702 171.0083 56.3729 177.3844 -65.6775 0.45 -178.4705 -178.5612 2.5184 -148.5605 30.9804 30.3993 -150.0598 -140.94 38.5253 37.8631 -142.6715 159.1751 -81.0731 35.0988 -21.9222 97.8296 -145.9985 -179.8528 0.3953 0.6055 -179.1465 179.9174 -0.3189 -0.5415 179.2222 -179.8181 0.6782 0.715 -178.7887 179.7733 -0.7836 -0.7599 178.6833 -0.2605 179.9299 179.4911 -0.3185 0.1314 -179.93 -179.6302 0.3084 -0.1836 -179.9329 179.3199 -0.4294 0.2736 -179.9265 -179.1652 0.6347 -0.1499 -179.9886 179.6593 -0.1795 0.2148 -179.9464 -179.7237 0.1151 -0.3047 179.9785 179.4441 -0.2727 0.2595 179.9763 -179.54 0.1767</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">220</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">246</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">41</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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= 14535 NPrTT= 74439 LenC2= 12496 LenP2D= 39227.</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= 258 RedAO= T EigKep= 9.21D-04 NBF= 258</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258</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 16 out of a maximum of 220</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="117">0.00045 0.00268 0.00383 0.00412 0.00635 0.00944 0.01175 0.01544 0.01708 0.01808 0.01879 0.02011 0.02025 0.02063 0.02067 0.02079 0.02080 0.02103 0.02103 0.02105 0.02107 0.02113 0.02119 0.02121 0.02121 0.02123 0.02134 0.02352 0.02624 0.02937 0.03933 0.04500 0.04841 0.06517 0.06926 0.06955 0.07204 0.07392 0.10244 0.11769 0.13603 0.15796 0.15921 0.15940 0.15995 0.15998 0.15999 0.16000 0.16000 0.16000 0.16001 0.16003 0.16025 0.16038 0.16072 0.16231 0.16447 0.18028 0.18877 0.21906 0.21984 0.21997 0.22001 0.22305 0.22678 0.23448 0.23711 0.24400 0.24711 0.25003 0.25132 0.26348 0.26607 0.29770 0.31567 0.31795 0.32463 0.32909 0.33252 0.33377 0.33525 0.33569 0.33695 0.33798 0.34134 0.34254 0.34758 0.34761 0.34811 0.34894 0.34912 0.34944 0.34947 0.34994 0.35110 0.35909 0.37259 0.38393 0.39000 0.40206 0.41348 0.41476 0.41616 0.41635 0.42055 0.42807 0.44261 0.44978 0.45158 0.45308 0.45818 0.45904 0.45926 0.46236 0.50106 0.54112 0.58262</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.29803228D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00184815 0.00000212 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000131 0.00000005 0.00000005</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="210">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="210">2.70406 2.67105 2.69935 2.49931 2.73681 2.77378 1.95713 2.80902 2.79981 2.64492 2.76934 2.78771 2.86142 2.09734 2.08436 2.69044 2.69105 2.68779 2.68773 2.66398 2.06827 2.66419 2.06839 2.66551 2.06910 2.66506 2.06834 2.67433 2.07040 2.67324 2.07035 2.67406 2.07077 2.67343 2.07073 2.08739 2.07980 2.11503 2.11131 2.07993 2.08903 2.07015 2.07053 1.83570 1.85931 1.99648 1.98094 1.97281 1.98572 1.91624 1.95806 1.86378 2.01559 2.40177 1.90095 2.07915 2.30188 1.96463 2.05270 2.26380 2.02058 1.90030 1.87497 1.88288 1.91137 1.86828 2.11710 2.09274 2.07271 2.13439 2.07653 2.07139 2.10189 2.09077 2.09033 2.10378 2.08018 2.09921 2.10342 2.09279 2.08671 2.10588 2.06969 2.10757 2.10230 2.08552 2.09530 2.10042 2.08787 2.09489 2.10138 2.08697 2.09477 2.09925 2.08945 2.09448 1.90451 1.91389 1.96624 1.90237 1.88771 1.88807 1.97544 1.89924 1.89988 1.89241 1.89131 1.90464 2.08509 2.09873 2.09933 2.08476 2.09860 2.09978 -0.02442 3.06075 0.01346 3.09298 -0.01904 3.07588 0.00303 -3.06705 1.69327 -2.37923 -0.60583 1.60486 -1.50693 2.65223 0.63468 0.79607 -1.32796 2.93768 -3.04688 -0.96433 1.13945 1.04767 3.13022 -1.04918 -1.18531 0.91978 2.99373 1.04089 -3.13721 -1.06326 0.02711 -3.05970 -3.03889 0.15747 -2.60090 0.50161 0.46052 -2.72015 -2.61881 0.47741 0.46346 -2.72351 2.94422 -1.20566 0.82195 -0.27189 1.86141 -2.39416 3.12235 0.00214 0.01940 -3.10080 -3.12059 0.01840 -0.01709 3.12190 3.11839 0.00160 0.02205 -3.09474 -3.12297 0.00839 -0.02510 3.10627 -0.00737 -3.13614 3.11284 -0.01593 0.00270 -3.13863 -3.13626 0.00560 -0.00380 -3.13373 3.11308 -0.01685 0.00988 -3.13578 -3.12126 0.01626 -0.00728 -3.14008 3.12141 -0.01139 0.00961 -3.14078 -3.13225 0.00055 -0.01179 3.14073 3.11809 -0.01258 0.00876 3.13942 -3.12876 0.00191</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="210">2.70417 2.67103 2.69929 2.49934 2.73654 2.77394 1.95719 2.80908 2.79978 2.64492 2.76931 2.78774 2.86134 2.09731 2.08436 2.69045 2.69107 2.68779 2.68771 2.66398 2.06827 2.66419 2.06839 2.66551 2.06911 2.66507 2.06835 2.67434 2.07040 2.67325 2.07035 2.67408 2.07078 2.67343 2.07074 2.08738 2.07980 2.11503 2.11135 2.07991 2.08901 2.07016 2.07054 1.83567 1.85927 1.99652 1.98104 1.97265 1.98590 1.91634 1.95809 1.86374 2.01562 2.40179 1.90101 2.07918 2.30180 1.96467 2.05289 2.26356 2.02033 1.90036 1.87484 1.88289 1.91161 1.86837 2.11713 2.09272 2.07270 2.13436 2.07654 2.07142 2.10189 2.09078 2.09032 2.10379 2.08018 2.09921 2.10341 2.09275 2.08676 2.10587 2.06971 2.10756 2.10231 2.08551 2.09530 2.10043 2.08787 2.09489 2.10137 2.08698 2.09478 2.09924 2.08946 2.09448 1.90447 1.91393 1.96621 1.90237 1.88778 1.88803 1.97541 1.89922 1.89989 1.89243 1.89126 1.90471 2.08508 2.09874 2.09933 2.08477 2.09860 2.09977 -0.02455 3.06066 0.01356 3.09297 -0.01911 3.07599 0.00301 -3.06696 1.69185 -2.38038 -0.60715 1.60380 -1.50852 2.65075 0.63313 0.79451 -1.32941 2.93616 -3.04682 -0.96428 1.13947 1.04743 3.12997 -1.04947 -1.18565 0.91943 2.99346 1.04088 -3.13721 -1.06319 0.02725 -3.05979 -3.03882 0.15734 -2.60181 0.50073 0.45966 -2.72098 -2.61796 0.47817 0.46454 -2.72251 2.94458 -1.20538 0.82247 -0.27165 1.86157 -2.39376 3.12236 0.00213 0.01938 -3.10085 -3.12061 0.01838 -0.01707 3.12191 3.11832 0.00151 0.02206 -3.09475 -3.12289 0.00847 -0.02510 3.10626 -0.00736 -3.13613 3.11287 -0.01589 0.00270 -3.13863 -3.13626 0.00560 -0.00382 -3.13373 3.11307 -0.01684 0.00989 -3.13578 -3.12125 0.01626 -0.00727 -3.14008 3.12142 -0.01139 0.00960 -3.14078 -3.13226 0.00055 -0.01176 3.14075 3.11809 -0.01258 0.00874 3.13941 -3.12876 0.00191</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">0.000065 0.000007 0.008480 0.001848</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">-5.620839e-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="43">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 1 2 2 3 3 3 4 4 5 5 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 20 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">5 7 6 7 4 8 25 19 20 6 9 10 8 23 24 11 12 13 14 15 26 16 27 17 28 18 29 21 30 21 31 22 32 22 33 34 35 36 37 38 39 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.4309 1.4135 1.4284 1.3226 1.4483 1.4678 1.0357 1.4865 1.4816 1.3996 1.4655 1.4752 1.5142 1.1099 1.103 1.4237 1.424 1.4223 1.4223 1.4097 1.0945 1.4098 1.0945 1.4105 1.0949 1.4103 1.0945 1.4152 1.0956 1.4146 1.0956 1.4151 1.0958 1.4147 1.0958 1.1046 1.1006 1.1192 1.1173 1.1006 1.1055 1.0955 1.0957</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="71">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="71">5 6 4 4 8 3 3 19 1 1 6 2 2 5 1 1 2 3 3 3 7 7 23 5 5 11 6 6 13 9 9 15 9 9 16 10 10 17 10 10 18 11 11 21 12 12 21 13 13 22 14 14 22 4 4 4 34 34 35 4 4 4 37 37 38 15 15 16 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">7 7 8 25 25 19 20 20 6 9 9 5 10 10 2 8 8 7 23 24 23 24 24 11 12 12 13 14 14 15 26 26 16 27 27 17 28 28 18 29 29 21 30 30 21 31 31 22 32 32 22 33 33 34 35 36 35 36 36 37 38 39 38 39 39 16 40 40 18 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="71">105.178 106.5304 114.3898 113.4995 113.0334 113.7734 109.7927 112.1887 106.7868 115.485 137.6112 108.9162 119.1265 131.888 112.5653 117.611 129.7063 115.7708 108.8793 107.4281 107.881 109.5132 107.0444 121.3008 119.905 118.7573 122.2918 118.9764 118.6821 120.4293 119.7925 119.7669 120.538 119.1857 120.2761 120.517 119.9081 119.5598 120.6578 118.5847 120.7549 120.4529 119.4914 120.0516 120.3454 119.6264 120.0282 120.4003 119.5748 120.0216 120.2783 119.7166 120.0047 109.1204 109.6576 112.6574 108.998 108.1576 108.1787 113.1844 108.8185 108.8551 108.427 108.3639 109.1276 119.4668 120.2486 120.2827 119.4477 120.2409 120.3085</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="71">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="95">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="95">7 7 5 5 7 7 6 6 8 8 25 25 4 4 4 25 25 25 3 3 3 20 20 20 3 3 3 19 19 19 1 1 9 9 1 1 6 6 2 2 5 5 1 1 1 2 2 2 5 5 12 12 5 5 11 11 6 6 14 14 6 6 13 13 9 9 26 26 9 9 27 27 10 10 28 28 10 10 29 29 11 11 30 30 12 12 31 31 13 13 32 32 14 14 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="95">5 5 7 7 6 6 7 7 4 4 4 4 8 8 8 8 8 8 19 19 19 19 19 19 20 20 20 20 20 20 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="95">6 9 2 8 5 10 1 8 19 20 19 20 7 23 24 7 23 24 34 35 36 34 35 36 37 38 39 37 38 39 2 10 2 10 11 12 11 12 13 14 13 14 3 23 24 3 23 24 15 26 15 26 16 27 16 27 17 28 17 28 18 29 18 29 21 30 21 30 21 31 21 31 22 32 22 32 22 33 22 33 16 40 16 40 15 40 15 40 18 41 18 41 17 41 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="95">-1.3989 175.3682 0.7711 177.2149 -1.0907 176.2352 0.1738 -175.7293 97.0172 -136.3196 -34.7113 91.9519 -86.3409 151.9614 36.3646 45.6115 -76.0863 168.3169 -174.5734 -55.2522 65.2858 60.0273 179.3485 -60.1135 -67.9133 52.6997 171.5281 59.6383 -179.7486 -60.9203 1.5536 -175.3081 -174.1158 9.0226 -149.0204 28.7403 26.386 -155.8533 -150.0469 27.3533 26.5542 -156.0456 168.6916 -69.079 47.0943 -15.5782 106.6512 -137.1755 178.8974 0.1229 1.1116 -177.6629 -178.7965 1.0543 -0.979 178.8718 178.6708 0.0919 1.2633 -177.3157 -178.9331 0.481 -1.4382 177.976 -0.4225 -179.6875 178.3523 -0.9127 0.1545 -179.8301 -179.6947 0.3207 -0.2178 -179.5495 178.3661 -0.9656 0.5662 -179.6668 -178.8351 0.9319 -0.4172 -179.9134 178.8437 -0.6525 0.5506 -179.9533 -179.4648 0.0313 -0.6753 179.9505 178.6534 -0.7208 0.5018 179.8756 -179.2645</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="95">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.117023"
                                 y3="1.538452"
                                 z3="-0.555362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.365008"
                                 y3="-0.700585"
                                 z3="-0.834935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="4.409649"
                                 y3="-0.234443"
                                 z3="-0.901108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="4.757514"
                                 y3="-0.329586"
                                 z3="0.488807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.145689"
                                 y3="0.940013"
                                 z3="-0.374204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.000317"
                                 y3="-0.427639"
                                 z3="-0.550532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.991257"
                                 y3="0.467045"
                                 z3="-0.833907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.410133"
                                 y3="0.855371"
                                 z3="-1.086514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.224258"
                                 y3="1.855754"
                                 z3="-0.047579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.991925"
                                 y3="-1.500276"
                                 z3="-0.503765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.287528"
                                 y3="1.4271"
                                 z3="0.766461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.202491"
                                 y3="3.174213"
                                 z3="-0.536258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.28004"
                                 y3="-1.292193"
                                 z3="-1.026619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.657208"
                                 y3="-2.746017"
                                 z3="0.05388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.323874"
                                 y3="2.310519"
                                 z3="1.07516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.243078"
                                 y3="4.049936"
                                 z3="-0.220473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.22555"
                                 y3="-2.318621"
                                 z3="-0.976181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.609939"
                                 y3="-3.766418"
                                 z3="0.100728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.142397"
                                 y3="-1.517555"
                                 z3="1.163656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.25309"
                                 y3="-0.402524"
                                 z3="0.569353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.304801"
                                 y3="3.61978"
                                 z3="0.582466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.894355"
                                 y3="-3.554525"
                                 z3="-0.410668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.512364"
                                 y3="1.204331"
                                 z3="-2.145671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.677697"
                                 y3="1.728459"
                                 z3="-0.435627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.034746"
                                 y3="-1.11846"
                                 z3="-1.290978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.299605"
                                 y3="0.408851"
                                 z3="1.158247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.369172"
                                 y3="3.505539"
                                 z3="-1.156745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.537477"
                                 y3="-0.334092"
                                 z3="-1.477777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.349253"
                                 y3="-2.911822"
                                 z3="0.439237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.148167"
                                 y3="1.977946"
                                 z3="1.704911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.226237"
                                 y3="5.070661"
                                 z3="-0.600205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.222532"
                                 y3="-2.156112"
                                 z3="-1.382639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.349233"
                                 y3="-4.730612"
                                 z3="0.534237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.381937"
                                 y3="-1.467145"
                                 z3="2.237635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.043474"
                                 y3="-1.463391"
                                 z3="1.075448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.470845"
                                 y3="-2.494526"
                                 z3="0.781862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.695208"
                                 y3="-1.318527"
                                 z3="0.152884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.683528"
                                 y3="0.456243"
                                 z3="0.026041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.542575"
                                 y3="-0.312109"
                                 z3="1.627217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.115267"
                                 y3="4.304901"
                                 z3="0.826224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.634089"
                                 y3="-4.351837"
                                 z3="-0.372906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                        </bondArray>
                        <formula concise="C18H19N3O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">274.21209999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H19N3O/c1-21(2)19-13-16-20-17(14-9-5-3-6-10-14)18(22-16)15-11-7-4-8-12-15/h3-12,19H,13H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,22,21,17,18,15,16,13,14,11,12,8,10,9,7,6,5,3,2,4,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:41ON2NNC3C3C3CC3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s2s5;s1s2;s3s7;s5;s6;s9;s9;s10;s10;s11;s12;s13;s14;s4;s4;s15s16;s17s18;s8;s8;s3;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3417344 0.1845310 0.1291134</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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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="258">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|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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                             dataType="xsd:double"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  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">39  H  1S</scalar>
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                        <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="258">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258</array>
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">1.6183</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-118.3615 -117.4500 -130.9555</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.4192 1.1753 -6.5515</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.8941 4.8057 -8.6998 -4.4192 1.1753 -6.5515</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-110.7063 -8.3653 64.6647 -51.2139 -19.2986 44.2197 -21.5286 0.0892 20.7543 -15.3276</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6765.6140 -3437.1908 -593.5993 214.2742 72.4559 251.2510 -157.2083 -29.4791 -79.8379 -1613.4825 -1261.8624 -777.4513 14.2888 -29.1974 90.9602</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="1.057079"
                                 y3="1.650233"
                                 z3="-0.541779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.367023"
                                 y3="-0.603003"
                                 z3="-0.634809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="4.361941"
                                 y3="-0.201756"
                                 z3="-0.846184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="4.857759"
                                 y3="-0.433975"
                                 z3="0.494595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.224096"
                                 y3="1.03766"
                                 z3="-0.366015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.025414"
                                 y3="-0.34542"
                                 z3="-0.447192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.964053"
                                 y3="0.575974"
                                 z3="-0.687494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.415072"
                                 y3="0.914289"
                                 z3="-0.957451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.329836"
                                 y3="1.957711"
                                 z3="-0.085929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.96979"
                                 y3="-1.478629"
                                 z3="-0.433459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.437056"
                                 y3="1.560949"
                                 z3="0.716326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.285762"
                                 y3="3.292226"
                                 z3="-0.580926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.317616"
                                 y3="-1.349837"
                                 z3="-0.869086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.504736"
                                 y3="-2.758161"
                                 z3="-0.021856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.479694"
                                 y3="2.46844"
                                 z3="0.993226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.330208"
                                 y3="4.195996"
                                 z3="-0.298187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.180993"
                                 y3="-2.465254"
                                 z3="-0.866148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.371319"
                                 y3="-3.870777"
                                 z3="-0.016581">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.129325"
                                 y3="-1.503579"
                                 z3="1.225979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.3184"
                                 y3="-0.67891"
                                 z3="0.453941">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.435513"
                                 y3="3.788486"
                                 z3="0.484998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.715804"
                                 y3="-3.729712"
                                 z3="-0.433573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.481031"
                                 y3="1.340621"
                                 z3="-1.980042">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.746583"
                                 y3="1.699799"
                                 z3="-0.257684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.031813"
                                 y3="-1.061944"
                                 z3="-1.319152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.469389"
                                 y3="0.551222"
                                 z3="1.137394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.428671"
                                 y3="3.610207"
                                 z3="-1.182853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.684181"
                                 y3="-0.383987"
                                 z3="-1.231872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.541833"
                                 y3="-2.862423"
                                 z3="0.281114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.321915"
                                 y3="2.148433"
                                 z3="1.616616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.282343"
                                 y3="5.218405"
                                 z3="-0.688934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.2144"
                                 y3="-2.350205"
                                 z3="-1.212011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.998185"
                                 y3="-4.848376"
                                 z3="0.308711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.501644"
                                 y3="-1.549551"
                                 z3="2.264925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.052889"
                                 y3="-1.274793"
                                 z3="1.240938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.26537"
                                 y3="-2.512854"
                                 z3="0.761741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.589289"
                                 y3="-1.641409"
                                 z3="-0.04454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.801373"
                                 y3="0.144565"
                                 z3="-0.093833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.705773"
                                 y3="-0.701702"
                                 z3="1.489062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.246883"
                                 y3="4.491366"
                                 z3="0.703429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.388944"
                                 y3="-4.594228"
                                 z3="-0.431602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                        </bondArray>
                        <formula concise="C18H19N3O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">274.21209999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H19N3O/c1-21(2)19-13-16-20-17(14-9-5-3-6-10-14)18(22-16)15-11-7-4-8-12-15/h3-12,19H,13H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,22,21,17,18,15,16,13,14,11,12,8,10,9,7,6,5,3,2,4,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:41ON2NNC3C3C3CC3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s2s5;s1s2;s3s7;s5;s6;s9;s9;s10;s10;s11;s12;s13;s14;s4;s4;s15s16;s17s18;s8;s8;s3;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 2.276354 0.000000 3.800610 3.029061 0.000000 4.456811 3.672787 1.448258 0.000000 1.430925 2.301235 4.774772 5.360188 0.000000 2.272304 1.428436 4.407802 4.973951 1.399634 0.000000 1.413459 1.322576 2.525849 3.284946 2.259313 2.205605 0.000000 2.504901 2.569198 1.467821 2.451041 3.688978 3.699213 1.514196 0.000000 2.449429 3.759198 6.134949 6.659091 1.465470 2.671411 3.622261 4.935831 0.000000 3.729572 2.503590 5.498009 5.992739 2.625323 1.475194 3.590733 5.022713 3.472584 0.000000 3.714806 4.580313 7.195480 7.565925 2.518429 3.286949 4.723415 6.121038 1.423718 3.565656 0.000000 2.861219 4.713064 6.646413 7.265271 2.501277 3.852120 4.236823 5.281495 1.424042 4.783580 2.450646 0.000000 4.527263 3.766857 6.777543 7.361008 3.214972 2.537920 4.698341 6.164235 3.539621 1.422319 3.316695 4.764085 0.000000 4.705691 2.919572 5.558711 5.867275 3.821709 2.496394 4.201720 5.452259 4.787937 1.422285 4.788892 6.126152 2.446980 0.000000 4.858808 5.964471 8.485553 8.842272 3.807044 4.682377 6.003384 7.332007 2.459128 4.890234 1.409719 2.823104 4.404300 6.099026 0.000000 4.244286 6.067390 8.026542 8.586734 3.796761 5.094971 5.629991 6.649246 2.460837 5.836985 2.825619 1.409827 5.575154 7.195068 2.444077 0.000000 5.916393 4.919954 7.875257 8.402337 4.611267 3.824513 5.979338 7.411999 4.857792 2.459689 4.389530 6.068099 1.410527 2.821520 5.280892 6.739337 0.000000 6.054296 4.308024 6.857130 7.132624 5.052819 3.798030 5.598967 6.833128 5.829048 2.461175 5.583600 7.185709 2.824426 1.410286 6.756524 8.128443 2.443804 0.000000 4.744490 3.450200 2.458193 1.486470 5.286266 4.626304 3.560101 3.335208 6.595761 5.362400 7.264189 7.455723 6.780559 4.960402 8.586517 8.748360 7.664370 6.115935 0.000000 5.839338 5.070234 2.397026 1.481593 6.813457 6.416170 4.673109 3.599948 8.107943 7.385442 9.041230 8.640842 8.762495 7.148766 10.305304 9.956346 9.755621 8.339136 2.463366 0.000000 5.080333 6.603295 8.859705 9.306323 4.313290 5.439388 6.391423 7.567839 2.848083 5.887772 2.452010 2.450286 5.430065 7.190615 1.415193 1.414617 6.403097 7.948383 9.261846 10.728347 0.000000 6.571923 5.146483 7.919040 8.311573 5.379685 4.323404 6.364313 7.709010 5.864175 2.848849 5.421353 7.167590 2.451945 2.449948 6.405964 7.936237 1.415054 1.414716 7.386851 9.576634 7.608224 0.000000 2.835490 3.171176 2.107264 3.341915 4.052757 4.181808 2.134617 1.109865 5.207005 5.490893 6.507127 5.337471 6.488228 6.043248 7.652711 6.689717 7.752936 7.386417 4.334550 4.248934 7.739965 8.154791 0.000000 2.704921 3.332781 2.083485 2.520640 4.026966 4.294974 2.150612 1.102995 5.085867 5.690121 6.261420 5.288176 6.815321 6.164636 7.373918 6.569630 8.106122 7.568512 3.550969 3.574760 7.516429 8.442333 1.779337 0.000000 4.099909 2.789276 1.035668 2.089549 4.840410 4.211272 2.712453 2.101594 6.275861 5.096481 7.271108 6.912335 6.371867 5.014021 8.615883 8.316467 7.362001 6.227365 2.585003 2.918742 9.085296 7.309690 2.551951 2.972423 0.000000 4.057514 4.380753 7.153225 7.420977 2.745578 3.047604 4.794396 6.256763 2.184791 2.972653 1.094482 3.444807 2.768216 4.019420 2.171917 3.919775 3.690486 4.700159 6.911807 8.899751 3.440770 4.566734 6.763805 6.473313 7.134602 0.000000 2.541639 4.612592 6.131425 6.864079 2.706857 4.043612 3.895777 4.700334 2.178550 5.172103 3.440923 1.094546 5.316822 6.473779 3.917613 2.177528 6.677335 7.629803 7.261446 8.160796 3.443053 7.724430 4.590458 4.683839 6.460920 4.348041 0.000000 4.314082 4.100817 7.059022 7.737186 2.970321 2.772409 4.777442 6.241932 2.937854 2.185141 2.763932 3.986708 1.094920 3.442502 3.704084 4.687569 2.170772 3.918959 7.329282 9.163810 4.574022 3.439791 6.445453 6.829783 6.750690 2.556202 4.587299 0.000000 4.615917 2.573876 4.789903 4.956829 4.026918 2.680952 3.844930 4.904396 5.183778 2.170370 5.350646 6.477879 3.433268 1.094518 6.715495 7.642348 3.915787 2.183014 3.950863 6.177890 7.752125 3.446037 5.605113 5.601303 4.240582 4.631808 6.706714 4.340385 0.000000 5.817254 6.708452 9.327278 9.601780 4.685804 5.379454 6.877132 8.246812 3.447836 5.347441 2.169874 3.918633 4.736436 6.428850 1.095607 3.438877 5.362083 6.899583 9.214838 11.070772 2.180835 6.429266 8.629860 8.295477 9.418600 2.492507 5.013098 4.148399 7.109732 0.000000 4.889300 6.870924 8.576094 9.183202 4.671112 6.009020 6.291585 7.145492 3.450074 6.829226 3.921183 2.171407 6.570806 8.199420 3.438840 1.095580 7.738061 9.159435 9.484801 10.490819 2.180042 8.962249 7.065455 6.993892 8.927964 5.015282 2.503269 5.642965 8.614914 4.347429 0.000000 6.651407 5.876918 8.848915 9.428071 5.302440 4.706561 6.856452 8.302444 5.305367 3.448664 4.708987 6.388444 2.171664 3.917206 5.349972 6.872990 1.095805 3.438648 8.733746 10.793911 6.416388 2.180550 8.569232 8.982791 8.346923 4.121049 7.061098 2.491582 5.011342 5.315115 7.828813 0.000000 6.868723 4.950518 7.187197 7.335773 5.974938 4.668435 6.260259 7.368060 6.825580 3.450626 6.581485 8.194117 3.920189 2.172962 7.756432 9.162056 3.438636 1.095785 6.190347 8.422467 8.975914 2.180048 7.975302 8.106307 6.502913 5.657457 8.607946 5.014653 2.513250 7.855771 10.197276 4.347125 0.000000 5.475511 4.373815 3.393386 2.122591 5.995675 5.412926 4.435538 4.199387 7.199552 6.101057 7.760085 8.064473 7.507611 5.635064 9.025698 9.287360 8.346559 6.714541 1.104601 2.708926 9.729401 8.007906 5.235884 4.182338 3.647480 7.367488 7.925798 8.076026 4.619442 9.589086 10.027611 9.418044 6.705008 0.000000 3.964481 2.609957 2.687211 2.126395 4.320690 3.631731 2.886131 3.123487 5.605170 4.362007 6.201302 6.557495 5.770629 4.056073 7.533113 7.827910 6.687174 5.281487 1.100582 3.411451 8.264842 6.489102 4.171139 3.402246 2.749119 5.817268 6.469872 6.310491 3.122056 8.139247 8.622687 7.745126 5.481856 1.795252 0.000000 5.415126 3.741431 2.817077 2.178079 5.833806 4.956826 4.115483 3.927333 7.211853 5.468549 7.843498 8.143511 6.880982 4.840260 9.211563 9.467511 7.622376 5.849958 1.119223 2.770022 9.954250 7.186537 4.793937 4.365182 2.547509 7.408554 7.956591 7.536765 3.770667 9.808154 10.234714 8.707966 5.776237 1.800928 1.797925 0.000000 6.456586 5.357123 2.770616 2.178706 7.328231 6.752482 5.169428 4.176201 8.698731 7.570828 9.607753 9.308323 8.949740 7.181424 10.924845 10.662883 9.839318 8.266931 2.772119 1.117259 11.413187 9.544481 4.722281 4.392047 2.915665 9.394906 8.838947 9.433351 6.178078 11.669478 11.232905 10.889678 8.244949 3.114535 3.780606 2.609618 0.000000 5.955217 5.512139 2.576199 2.111538 7.087237 6.853465 4.892670 3.578457 8.330914 7.946137 9.381422 8.691765 9.273091 7.861949 10.596341 9.992079 10.346752 9.106143 3.405602 1.100650 10.881501 10.281153 4.001626 3.431814 3.259991 9.361000 8.091365 9.568189 6.954452 11.431040 10.421704 11.349955 9.269552 3.704392 4.224609 3.771630 1.799197 0.000000 6.446988 5.746549 3.346173 2.115608 7.381719 7.013195 5.371570 4.407445 8.609534 7.950722 9.450293 9.170656 9.348930 7.648748 10.678923 10.432194 10.315294 8.806215 2.711145 1.105465 11.136231 10.081245 5.157977 4.192271 3.894343 9.266990 8.753969 9.781394 6.642441 11.390761 10.980782 11.369413 8.828313 2.485759 3.705882 3.124874 1.802375 1.797460 0.000000 6.144477 7.698014 9.926659 10.353604 5.408754 6.522211 7.472663 8.617399 3.943560 6.904541 3.444269 3.443218 6.349372 8.190565 2.182841 2.182687 7.210704 8.872019 10.313743 11.765170 1.095479 8.439379 8.766349 8.521273 10.171868 4.344254 4.348936 5.473253 8.785691 2.515726 2.515289 7.104721 9.896496 10.745589 9.317950 11.023655 12.473693 11.899340 12.146846 0.000000 7.666326 6.212117 8.918627 9.282977 6.460552 5.419036 7.446546 8.770115 6.876578 3.944524 6.333248 8.163445 3.444592 3.443500 7.205529 8.854759 2.182798 2.183216 8.296026 10.504591 8.432807 1.095678 9.209596 9.516343 8.266342 5.457379 8.754448 4.343185 4.354093 7.108384 9.878186 2.515166 2.515628 8.877088 7.437288 8.021516 10.413169 11.243346 10.988359 9.196325 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3306338 0.1809442 0.1243753</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= 246 246 246 246 246 MxSgAt= 41 MxSgA2= 41.</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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= 14535 NPrTT= 74439 LenC2= 12418 LenP2D= 38878.</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= 258 RedAO= T EigKep= 9.77D-04 NBF= 258</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258</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= 246 246 246 246 246 MxSgAt= 41 MxSgA2= 41.</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">-935.166672975781</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.245546001010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.078873025229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.414740708379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.169194707369</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-934.813297343506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.601443364872</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.409984350192</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.596687006686</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.480455381520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.070471031328</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.480746111661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000290730141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.480860475680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000114364019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.480872327201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011851521</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.480876679776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004352575</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.480975836785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000099157009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.480976137254</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000300469</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.480976050982</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000086272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.480976258833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000207851</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.480976271703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012869</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.480976272163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000461</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.480976272178</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.480976272222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000044</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">-935.480976272</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">9.315230269049e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.525778535414e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.984294041733e+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=567072446.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      221420 IEndB=      221420 NGot=   939524096 MDV=   381138511</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   381138511 LenY=   381071506</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=  33411 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-5.93571356e-01 -7.00266634e-02 2.19451175e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="41">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="41">8 7 7 7 6 6 6 6 6 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 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003772341 0.002124559 -0.002501404</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008824292 -0.003029837 -0.000178141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017451607 0.014667184 -0.009680735</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020186107 -0.019339465 0.011511653</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004376785 0.005521848 -0.000851839</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007294310 0.000455177 0.000433847</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005122291 0.001765378 0.004231876</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012829066 0.004429029 -0.013598292</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004618554 -0.008852589 -0.001462442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005760506 0.007928005 -0.000508951</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003686042 -0.006222540 0.004446021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006056816 0.004975973 -0.004198339</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004042846 0.004110314 -0.002977570</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007642387 -0.002509651 0.001693683</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006972068 -0.005045208 0.005779008</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001468837 0.009005891 -0.003563630</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009129035 0.003013908 -0.003978992</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003522865 -0.008590568 0.003846643</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009009559 0.014673901 0.008617597</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004182259 0.013708113 0.006958666</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008942239 0.007804455 0.002284190</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007551901 -0.008281345 0.000725370</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002689304 -0.000372339 0.004876357</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000756264 -0.011928375 -0.005603925</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002664265 -0.002083120 -0.000594888</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000149664 -0.001424144 0.001149154</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001974179 0.000457619 -0.001514372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000504278 0.002617231 -0.001691858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002973838 0.000619026 0.000769852</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003027153 -0.001273707 0.002705885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000070902 0.004027967 -0.001547494</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004256066 0.000634089 -0.001987225</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001050455 -0.004170634 0.001924982</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001888286 -0.000783830 0.001920904</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000884271 0.000570799 -0.001863877</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005640205 -0.007446164 -0.006514039</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000353221 -0.009098388 -0.003894827</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002486353 -0.000680974 -0.000011878</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001512013 -0.001126651 0.003665874</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003462293 0.002943925 0.001055187</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003489040 -0.003794862 0.000127971</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.020186107</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006094566</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">-935.490103908359</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.490129782347</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025873988</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.490129602195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000180152</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.490129915531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000313336</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.490129960767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000045236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.490129968178</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007411</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.490129968747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000569</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.490129968787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.490129968765</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000022</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">-935.490129969</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">9.308152002640e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.489943222447e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.966810611476e+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=567072446.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      221420 IEndB=      221420 NGot=   939524096 MDV=   381138511</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   381138511 LenY=   381071506</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=  33411 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="258">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258</array>
                     <array dataType="xsd:string" dictRef="x:label" size="258">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="258">-18.835483 -14.012868 -14.007314 -14.005698 -9.990432 -9.971487 -9.946768 -9.940588 -9.933376 -9.923829 -9.914179 -9.913884 -9.913606 -9.913398 -9.912951 -9.908678 -9.908367 -9.907861 -9.907534 -9.904660 -9.904088 -9.902571 -1.034521 -0.887620 -0.853071 -0.790120 -0.778815 -0.759169 -0.727044 -0.692310 -0.682700 -0.675823 -0.668112 -0.630583 -0.623620 -0.587476 -0.563278 -0.552299 -0.546849 -0.541583 -0.521554 -0.511790 -0.485237 -0.464801 -0.456985 -0.439382 -0.425163 -0.423811 -0.418799 -0.406828 -0.402675 -0.398076 -0.394320 -0.385178 -0.380510 -0.376159 -0.372662 -0.371100 -0.355509 -0.349800 -0.340499 -0.336761 -0.333072 -0.326509 -0.317837 -0.316660 -0.310123 -0.306236 -0.301315 -0.286036 -0.260734 -0.240437 -0.235228 -0.231698 -0.226604 -0.191623 -0.184398 -0.168080 -0.081407 -0.046000 -0.041302 -0.034966 -0.024614 0.030299 0.059376 0.068325 0.082658 0.092116 0.094117 0.099089 0.105598 0.114110 0.117513 0.120580 0.123368 0.131474 0.131877 0.136336 0.138335 0.139396 0.141806 0.155157 0.158845 0.161063 0.164485 0.171260 0.179187 0.185101 0.194206 0.196458 0.199982 0.202736 0.206658 0.210245 0.216969 0.217760 0.225110 0.232189 0.236321 0.253711 0.259893 0.266476 0.268597 0.271061 0.276996 0.281642 0.288601 0.290627 0.294541 0.303962 0.314382 0.318787 0.320331 0.327732 0.330332 0.330432 0.338624 0.346071 0.354593 0.357272 0.359691 0.363179 0.369300 0.372185 0.376514 0.378889 0.382284 0.384655 0.390805 0.397739 0.402893 0.408740 0.411202 0.416637 0.419989 0.427734 0.432079 0.438508 0.442218 0.452819 0.468029 0.476729 0.491345 0.495822 0.498168 0.507115 0.516012 0.528230 0.539164 0.566584 0.573497 0.583402 0.594598 0.606144 0.608885 0.619899 0.622453 0.637525 0.643413 0.651156 0.666060 0.673674 0.686453 0.695271 0.706360 0.719863 0.726242 0.738954 0.750503 0.765240 0.810388 0.821433 0.835340 0.840700 0.866284 0.882197 0.896128 0.903574 0.914947 0.919236 0.935149 0.945166 0.955063 0.956830 0.979444 0.984529 0.989147 1.000724 1.032314 1.043720 1.058730 1.068812 1.077640 1.089518 1.098634 1.119203 1.125536 1.134272 1.144492 1.167763 1.176895 1.196567 1.210792 1.247553 1.266606 1.288870 1.293595 1.324687 1.332289 1.345196 1.444473 1.455589 1.490203 1.493081 1.499696 1.757592 22.285982 22.417869 22.428149 22.483895 22.543581 22.544748 22.557418 22.574694 22.595274 22.602881 22.618711 22.646703 22.676612 22.686516 22.692545 22.751360 22.771716 22.781666 31.465145 31.502977 31.547956 41.517258</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="258">29.115048 22.051164 22.045611 22.049978 15.954425 15.953608 15.953079 15.956959 15.953962 15.953953 15.954250 15.955469 15.955779 15.955772 15.954897 15.955576 15.955869 15.954432 15.955771 15.954293 15.957152 15.957503 2.371635 1.868834 2.198701 1.518515 1.521703 1.700124 1.723975 1.664670 1.607329 1.613982 1.708168 1.438884 1.683598 1.670507 1.499586 1.556917 1.486981 1.546604 1.714151 1.642912 1.136812 1.217099 1.260144 1.358609 1.353068 1.470537 1.437237 1.388205 1.402998 1.443268 1.330320 1.361921 1.200208 1.167020 1.227224 1.218303 1.353793 1.924093 1.067087 1.069725 1.114277 1.295743 1.421643 1.213167 1.455272 1.434464 1.392800 1.687665 1.253453 1.887767 1.196495 1.328570 1.186947 1.380325 1.825126 1.753891 1.565567 1.374488 1.569503 1.462238 1.818901 1.816217 2.178723 1.541349 1.832986 1.276933 1.254165 1.599180 1.569908 1.380718 1.282850 1.368764 1.281772 1.292699 1.313832 1.578140 1.253675 1.321522 1.172919 1.180411 1.411687 1.475895 1.371634 1.058522 1.545950 1.494994 1.385243 1.440820 1.156797 0.958282 1.582396 1.148826 1.184242 1.531316 1.453718 1.445953 1.516751 1.263290 1.315160 1.423598 1.617521 1.699466 1.359293 1.786412 1.449412 1.475240 1.377359 1.509209 1.629889 1.783694 1.574044 1.438031 1.602173 1.590948 1.429471 1.591378 1.812748 1.950158 1.546874 1.610814 1.964130 1.880608 1.808052 1.654439 1.838722 1.766813 1.556433 1.711244 1.962280 2.059404 1.976077 1.968291 2.364677 2.039819 2.059889 2.210383 2.103619 2.229572 2.276356 1.867669 1.981388 2.043602 1.968677 2.094258 1.785314 2.243754 2.328116 2.308815 2.003142 2.144824 2.392359 1.941347 2.245748 2.439907 2.201556 2.866924 2.532941 2.313806 2.202999 2.269187 2.179015 2.533668 2.515284 2.709948 2.068740 2.372596 2.368111 2.487889 2.294616 2.414261 2.504626 2.594271 2.622232 2.840969 2.840484 2.887133 2.910769 2.856542 2.895175 2.863960 2.962852 2.809502 2.949586 2.732803 2.803503 2.844417 2.914303 2.941242 2.631426 2.943102 2.953746 2.678221 2.756521 2.604893 2.611481 2.599151 2.704765 2.650793 2.658987 2.663457 3.024621 2.715442 2.809876 2.803905 2.949526 2.932790 2.734217 3.048634 3.453425 3.946932 3.283299 3.255929 3.429194 5.427411 57.410413 57.406084 57.411096 57.409259 57.389437 57.405658 57.405911 57.407872 57.399086 57.398285 57.389197 57.402342 57.396992 57.397357 57.394424 57.397320 57.379778 57.380238 80.083059 80.058930 80.070573 105.843427</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.308152002640D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6368.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-25T08:18:23.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="41">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="41">O N N N C C C C C 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 H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="41">-0.252633 -0.121931 -0.274943 -0.092119 0.146243 -0.032416 0.165936 -0.474507 0.305728 0.342176 -0.391337 -0.388754 -0.408691 -0.401202 -0.239984 -0.236280 -0.238878 -0.236742 -0.654010 -0.587571 -0.246445 -0.247586 0.239673 0.259396 0.279402 0.267218 0.258324 0.265826 0.254931 0.235200 0.233234 0.233544 0.231014 0.227778 0.261112 0.199344 0.198408 0.241898 0.212026 0.234388 0.233228</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="258">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|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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                                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">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  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  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">20  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</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">22  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>
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                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  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="258">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="258">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   N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="258">1.13244 0.85918 0.95849 0.90871 1.00060 1.19494 1.21254 0.19157 0.35533 0.44770 1.15980 0.83023 0.88548 0.78301 0.93155 1.10137 0.88258 0.04098 0.21839 0.30167 1.15938 0.83102 0.84067 0.72399 1.13122 0.96337 0.92562 0.36434 0.16290 0.17732 1.15952 0.83080 0.84592 0.74195 0.90588 1.15915 0.89243 0.07274 0.33320 0.14387 1.17439 0.81374 0.76202 0.41800 0.76900 0.90391 0.86972 -0.06238 -0.02146 0.22678 1.17431 0.81384 0.75333 0.45934 0.84180 0.91699 0.83800 -0.02872 0.00149 0.25028 1.17456 0.81393 0.79734 0.31731 0.89045 0.78464 0.81090 -0.07958 0.12189 0.20594 1.17428 0.81416 0.73365 0.65242 0.82246 0.87032 0.96647 0.09835 0.12055 0.20258 1.17432 0.81385 0.75223 0.46226 0.87989 0.90301 0.83206 -0.05218 -0.12494 0.05833 1.17434 0.81382 0.75288 0.46545 0.90662 0.90123 0.79886 -0.16448 -0.12430 0.14832 1.17438 0.81396 0.75162 0.56634 0.87297 0.93293 0.80595 0.08935 0.19594 0.18807 1.17438 0.81400 0.75148 0.56243 0.90329 0.89487 0.81197 0.15786 0.07349 0.23192 1.17437 0.81396 0.75070 0.56596 0.89846 0.93550 0.78003 0.06993 0.17904 0.23047 1.17439 0.81398 0.75250 0.56472 0.93965 0.90140 0.76784 0.17938 0.05942 0.23147 1.17441 0.81413 0.75489 0.52389 0.89155 0.89975 0.81409 0.15962 -0.01149 0.21204 1.17441 0.81413 0.75417 0.53353 0.87585 0.92379 0.80573 0.02131 0.16091 0.17005 1.17441 0.81413 0.75437 0.52420 0.92384 0.90512 0.77643 0.16918 -0.03186 0.22803 1.17441 0.81412 0.75361 0.53420 0.90381 0.92834 0.77326 -0.01668 0.14488 0.22905 1.17431 0.81431 0.73532 0.68997 0.92459 0.84968 0.90032 0.20235 0.14615 0.18844 1.17433 0.81430 0.73892 0.66841 0.78251 0.93921 0.94394 0.08023 0.22702 0.21533 1.17442 0.81415 0.75538 0.53793 0.88995 0.90774 0.80216 0.13264 0.06854 0.16191 1.17442 0.81415 0.75504 0.53699 0.90951 0.92006 0.77066 0.06223 0.09309 0.21025 0.50818 0.25030 0.50513 0.23457 0.49857 0.23057 0.51485 0.22141 0.51402 0.23105 0.51581 0.22617 0.51316 0.22734 0.51574 0.25295 0.51586 0.25480 0.51611 0.25525 0.51614 0.25719 0.51189 0.26829 0.51208 0.22555 0.50856 0.30698 0.50990 0.30346 0.51220 0.24307 0.51244 0.27587 0.51566 0.25276 0.51594 0.25480</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="41">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="41">O N N N C C C C C 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 H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="41">-0.261505 -0.135061 -0.279835 -0.085477 0.146284 -0.020668 0.162616 -0.455240 0.301152 0.327252 -0.391520 -0.375701 -0.398436 -0.384731 -0.232887 -0.233884 -0.237870 -0.239001 -0.625428 -0.584201 -0.244821 -0.246409 0.241526 0.260304 0.270860 0.263739 0.254932 0.258014 0.259498 0.231314 0.229341 0.228633 0.226666 0.219825 0.262364 0.184467 0.186632 0.244726 0.211691 0.231576 0.229265</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">-5.23952413e-01 -5.10156339e-02 1.12888850e-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">-1.3318 -0.1297 0.2869</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.3685</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-117.6121 -116.7499 -131.6581</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.4084 -0.0165 -5.1731</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.3946 5.2568 -9.6514 -5.4084 -0.0165 -5.1731</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-106.8391 -17.4117 60.2713 -52.2872 -20.9019 39.8198 -16.2371 -2.6802 13.3239 -16.1913</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6820.8386 -3684.6180 -530.2300 297.7922 19.3698 357.6679 -130.7426 -51.3755 -63.9313 -1674.9392 -1266.4880 -826.2010 23.7040 -25.6283 128.1492</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">-935.49013</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.926E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.382E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.2673038,3.9082778,-7.1755816,-4.0209904,-0.0122324,-3.8460992</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C18H19N3O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.5239524 -0.0510156 0.1128888</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="1.05707901"
                        y3="1.65023279"
                        z3="-0.5417787">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000010411 0.000014012 -0.000009511</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000013920 -0.000005112 -0.000000785</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000019968 -0.000013267 0.000082918</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000001881 -0.000009605 -0.000075326</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000010096 -0.000000174 0.000041941</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000029096 0.000001160 -0.000039937</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000013053 0.000006749 -0.000003742</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000013351 0.000011439 -0.000015630</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000000437 -0.000009771 -0.000009038</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000013063 -0.000008914 0.000014712</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000006908 0.000007366 0.000000226</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000000053 0.000000487 -0.000002095</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000001924 -0.000008184 -0.000004030</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000004785 0.000013809 0.000004818</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000007595 0.000000293 -0.000006964</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000001005 -0.000002885 -0.000003092</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000002234 0.000003468 0.000005189</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000005204 -0.000000267 0.000005281</array>
                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000011902 -0.000006418 0.000002792</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000001079 -0.000006000 -0.000007067</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000001139 0.000002280 -0.000002329</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000001119 -0.000001293 -0.000003682</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000001882 0.000003688 0.000003524</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000000013 -0.000002083 0.000004171</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000001965 0.000003982 -0.000001290</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000002478 -0.000000216 -0.000005194</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000000067 0.000000243 0.000003262</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000002150 0.000002094 0.000005339</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000001985 0.000000553 -0.000004641</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000003322 -0.000005140 -0.000002165</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000002080 -0.000009022 -0.000000176</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000005956 -0.000014101 0.000000069</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000002336 -0.000007441 -0.000002622</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000001354 -0.000008403 -0.000003394</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000002369 0.000001916 -0.000004595</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000001717 0.000001685 0.000005677</array>
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                  </atom>
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                        id="a2"
                        x3="1.36702291"
                        y3="-0.60300255"
                        z3="-0.63480943"/>
                  <atom elementType="N"
                        id="a3"
                        x3="4.36194064"
                        y3="-0.20175603"
                        z3="-0.84618427"/>
                  <atom elementType="N"
                        id="a4"
                        x3="4.8577592"
                        y3="-0.43397485"
                        z3="0.49459532"/>
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                        id="a5"
                        x3="-0.22409587"
                        y3="1.03766009"
                        z3="-0.36601479"/>
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                        z3="-0.4471923"/>
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                        id="a7"
                        x3="1.96405285"
                        y3="0.57597429"
                        z3="-0.68749389"/>
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                        x3="3.41507199"
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                        x3="-2.43705639"
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                        z3="0.71632602"/>
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                        id="a32"
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                        x3="4.50164379"
                        y3="-1.54955071"
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                        id="a35"
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                        y3="-0.70170151"
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                        id="a40"
                        x3="-4.24688345"
                        y3="4.49136629"
                        z3="0.70342873"/>
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                        id="a41"
                        x3="-3.38894412"
                        y3="-4.59422839"
                        z3="-0.43160198"/>
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               <bondArray>
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                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">274.21209999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H19N3O/c1-21(2)19-13-16-20-17(14-9-5-3-6-10-14)18(22-16)15-11-7-4-8-12-15/h3-12,19H,13H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,22,21,17,18,15,16,13,14,11,12,8,10,9,7,6,5,3,2,4,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:41ON2NNC3C3C3CC3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s2s5;s1s2;s3s7;s5;s6;s9;s9;s10;s10;s11;s12;s13;s14;s4;s4;s15s16;s17s18;s8;s8;s3;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;/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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000214434</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">117</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H19N3O)]</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">
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                        z3="-0.54178"/>
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                        id="a2"
                        x3="1.36702"
                        y3="-0.6030"
                        z3="-0.63481"/>
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                        id="a3"
                        x3="4.36194"
                        y3="-0.20176"
                        z3="-0.84618"/>
                  <atom elementType="N"
                        id="a4"
                        x3="4.85776"
                        y3="-0.43398"
                        z3="0.4946"/>
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                        x3="-0.2241"
                        y3="1.03766"
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                        x3="-0.02541"
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                        x3="1.96405"
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                        z3="-0.68749"/>
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                        x3="3.41507"
                        y3="0.91429"
                        z3="-0.95745"/>
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                        x3="-1.32984"
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                        z3="-0.08593"/>
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                        id="a10"
                        x3="-0.96979"
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                        id="a11"
                        x3="-2.43706"
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                        z3="0.71633"/>
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                        id="a12"
                        x3="-1.28576"
                        y3="3.29223"
                        z3="-0.58093"/>
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                        id="a13"
                        x3="-2.31762"
                        y3="-1.34984"
                        z3="-0.86909"/>
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                        id="a14"
                        x3="-0.50474"
                        y3="-2.75816"
                        z3="-0.02186"/>
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                        id="a15"
                        x3="-3.47969"
                        y3="2.46844"
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                        x3="-2.33021"
                        y3="4.1960"
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                        id="a17"
                        x3="-3.18099"
                        y3="-2.46525"
                        z3="-0.86615"/>
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                        id="a18"
                        x3="-1.37132"
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                        z3="-0.01658"/>
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                        id="a19"
                        x3="4.12932"
                        y3="-1.50358"
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                        x3="6.3184"
                        y3="-0.67891"
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                        x3="-2.7158"
                        y3="-3.72971"
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                        id="a23"
                        x3="3.48103"
                        y3="1.34062"
                        z3="-1.98004"/>
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                        id="a24"
                        x3="3.74658"
                        y3="1.6998"
                        z3="-0.25768"/>
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                        x3="4.03181"
                        y3="-1.06194"
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                        x3="-2.46939"
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                        z3="-1.18285"/>
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                        x3="3.05289"
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                        z3="1.24094"/>
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                        x3="4.26537"
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                        x3="6.58929"
                        y3="-1.64141"
                        z3="-0.04454"/>
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                        id="a38"
                        x3="6.80137"
                        y3="0.14457"
                        z3="-0.09383"/>
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                        id="a39"
                        x3="6.70577"
                        y3="-0.7017"
                        z3="1.48906"/>
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                        id="a40"
                        x3="-4.24688"
                        y3="4.49137"
                        z3="0.70343"/>
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                        id="a41"
                        x3="-3.38894"
                        y3="-4.59423"
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               <bondArray>
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                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
               </bondArray>
               <formula concise="C18H19N3O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">274.21209999999985</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/C18H19N3O/c1-21(2)19-13-16-20-17(14-9-5-3-6-10-14)18(22-16)15-11-7-4-8-12-15/h3-12,19H,13H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,22,21,17,18,15,16,13,14,11,12,8,10,9,7,6,5,3,2,4,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:41ON2NNC3C3C3CC3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s2s5;s1s2;s3s7;s5;s6;s9;s9;s10;s10;s11;s12;s13;s14;s4;s4;s15s16;s17s18;s8;s8;s3;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;/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-23923.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=000214434-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000214434</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">16 14 14 14 12 12 12 12 12 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 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">0 2 2 2 0 0 0 0 0 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 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000098 0.000032 0.095407 0.027053</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">-7.513536e-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">1656.8273118780</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">258</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">604</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">258</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">78</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">78</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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="1.057079"
                                 y3="1.650233"
                                 z3="-0.541779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.367023"
                                 y3="-0.603003"
                                 z3="-0.634809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="4.361941"
                                 y3="-0.201756"
                                 z3="-0.846184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="4.857759"
                                 y3="-0.433975"
                                 z3="0.494595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.224096"
                                 y3="1.03766"
                                 z3="-0.366015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.025414"
                                 y3="-0.34542"
                                 z3="-0.447192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.964053"
                                 y3="0.575974"
                                 z3="-0.687494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.415072"
                                 y3="0.914289"
                                 z3="-0.957451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.329836"
                                 y3="1.957711"
                                 z3="-0.085929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.96979"
                                 y3="-1.478629"
                                 z3="-0.433459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.437056"
                                 y3="1.560949"
                                 z3="0.716326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.285762"
                                 y3="3.292226"
                                 z3="-0.580926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.317616"
                                 y3="-1.349837"
                                 z3="-0.869086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.504736"
                                 y3="-2.758161"
                                 z3="-0.021856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.479694"
                                 y3="2.46844"
                                 z3="0.993226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.330208"
                                 y3="4.195996"
                                 z3="-0.298187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.180993"
                                 y3="-2.465254"
                                 z3="-0.866148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.371319"
                                 y3="-3.870777"
                                 z3="-0.016581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.129325"
                                 y3="-1.503579"
                                 z3="1.225979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.3184"
                                 y3="-0.67891"
                                 z3="0.453941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.435513"
                                 y3="3.788486"
                                 z3="0.484998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.715804"
                                 y3="-3.729712"
                                 z3="-0.433573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.481031"
                                 y3="1.340621"
                                 z3="-1.980042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.746583"
                                 y3="1.699799"
                                 z3="-0.257684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.031813"
                                 y3="-1.061944"
                                 z3="-1.319152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.469389"
                                 y3="0.551222"
                                 z3="1.137394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.428671"
                                 y3="3.610207"
                                 z3="-1.182853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.684181"
                                 y3="-0.383987"
                                 z3="-1.231872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.541833"
                                 y3="-2.862423"
                                 z3="0.281114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.321915"
                                 y3="2.148433"
                                 z3="1.616616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.282343"
                                 y3="5.218405"
                                 z3="-0.688934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.2144"
                                 y3="-2.350205"
                                 z3="-1.212011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.998185"
                                 y3="-4.848376"
                                 z3="0.308711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.501644"
                                 y3="-1.549551"
                                 z3="2.264925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.052889"
                                 y3="-1.274793"
                                 z3="1.240938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.26537"
                                 y3="-2.512854"
                                 z3="0.761741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.589289"
                                 y3="-1.641409"
                                 z3="-0.04454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.801373"
                                 y3="0.144565"
                                 z3="-0.093833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.705773"
                                 y3="-0.701702"
                                 z3="1.489062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.246883"
                                 y3="4.491366"
                                 z3="0.703429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.388944"
                                 y3="-4.594228"
                                 z3="-0.431602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                        </bondArray>
                        <formula concise="C18H19N3O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">274.21209999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H19N3O/c1-21(2)19-13-16-20-17(14-9-5-3-6-10-14)18(22-16)15-11-7-4-8-12-15/h3-12,19H,13H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,22,21,17,18,15,16,13,14,11,12,8,10,9,7,6,5,3,2,4,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:41ON2NNC3C3C3CC3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s2s5;s1s2;s3s7;s5;s6;s9;s9;s10;s10;s11;s12;s13;s14;s4;s4;s15s16;s17s18;s8;s8;s3;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 2.276355 0.000000 3.800610 3.029061 0.000000 4.456811 3.672787 1.448257 0.000000 1.430926 2.301236 4.774772 5.360187 0.000000 2.272305 1.428436 4.407802 4.973950 1.399634 0.000000 1.413459 1.322576 2.525849 3.284945 2.259314 2.205604 0.000000 2.504901 2.569198 1.467821 2.451040 3.688978 3.699213 1.514196 0.000000 2.449430 3.759199 6.134950 6.659092 1.465470 2.671412 3.622262 4.935831 0.000000 3.729572 2.503589 5.498009 5.992738 2.625323 1.475194 3.590733 5.022712 3.472584 0.000000 3.714805 4.580313 7.195480 7.565924 2.518429 3.286949 4.723415 6.121038 1.423717 3.565657 0.000000 2.861220 4.713065 6.646414 7.265271 2.501278 3.852120 4.236824 5.281496 1.424042 4.783580 2.450645 0.000000 4.527264 3.766857 6.777544 7.361008 3.214973 2.537920 4.698342 6.164234 3.539621 1.422320 3.316696 4.764085 0.000000 4.705691 2.919572 5.558711 5.867275 3.821709 2.496393 4.201720 5.452258 4.787937 1.422285 4.788892 6.126152 2.446980 0.000000 4.858808 5.964472 8.485553 8.842272 3.807044 4.682378 6.003385 7.332007 2.459128 4.890235 1.409719 2.823104 4.404301 6.099027 0.000000 4.244286 6.067390 8.026542 8.586734 3.796761 5.094972 5.629991 6.649246 2.460837 5.836986 2.825620 1.409826 5.575155 7.195068 2.444078 0.000000 5.916393 4.919954 7.875257 8.402336 4.611267 3.824513 5.979338 7.411998 4.857792 2.459688 4.389530 6.068099 1.410526 2.821520 5.280893 6.739337 0.000000 6.054296 4.308024 6.857130 7.132624 5.052819 3.798029 5.598966 6.833128 5.829048 2.461176 5.583601 7.185709 2.824426 1.410287 6.756525 8.128444 2.443804 0.000000 4.744491 3.450200 2.458193 1.486469 5.286267 4.626304 3.560101 3.335208 6.595762 5.362400 7.264189 7.455724 6.780559 4.960402 8.586517 8.748360 7.664370 6.115935 0.000000 5.839338 5.070234 2.397026 1.481593 6.813457 6.416170 4.673109 3.599948 8.107943 7.385441 9.041229 8.640842 8.762495 7.148766 10.305304 9.956346 9.755620 8.339136 2.463366 0.000000 5.080333 6.603294 8.859705 9.306322 4.313289 5.439387 6.391423 7.567839 2.848082 5.887772 2.452009 2.450285 5.430064 7.190615 1.415192 1.414617 6.403096 7.948383 9.261845 10.728346 0.000000 6.571922 5.146482 7.919040 8.311572 5.379685 4.323403 6.364312 7.709010 5.864175 2.848849 5.421352 7.167590 2.451944 2.449948 6.405964 7.936237 1.415053 1.414716 7.386851 9.576634 7.608223 0.000000 2.835490 3.171176 2.107264 3.341916 4.052756 4.181808 2.134617 1.109866 5.207005 5.490892 6.507127 5.337472 6.488227 6.043248 7.652711 6.689716 7.752935 7.386417 4.334551 4.248934 7.739964 8.154790 0.000000 2.704921 3.332781 2.083485 2.520640 4.026966 4.294973 2.150612 1.102996 5.085868 5.690121 6.261419 5.288176 6.815321 6.164636 7.373918 6.569629 8.106121 7.568512 3.550969 3.574760 7.516428 8.442332 1.779338 0.000000 4.099909 2.789276 1.035667 2.089548 4.840410 4.211272 2.712453 2.101593 6.275861 5.096480 7.271108 6.912335 6.371867 5.014021 8.615883 8.316466 7.362001 6.227365 2.585003 2.918742 9.085295 7.309690 2.551951 2.972422 0.000000 4.057514 4.380753 7.153225 7.420977 2.745578 3.047605 4.794396 6.256762 2.184791 2.972654 1.094483 3.444808 2.768216 4.019420 2.171917 3.919776 3.690486 4.700159 6.911807 8.899751 3.440769 4.566733 6.763805 6.473313 7.134602 0.000000 2.541639 4.612592 6.131425 6.864079 2.706857 4.043612 3.895777 4.700334 2.178551 5.172103 3.440923 1.094547 5.316822 6.473779 3.917613 2.177527 6.677335 7.629803 7.261447 8.160796 3.443052 7.724429 4.590458 4.683838 6.460920 4.348042 0.000000 4.314082 4.100818 7.059022 7.737186 2.970321 2.772409 4.777442 6.241932 2.937854 2.185141 2.763932 3.986709 1.094920 3.442502 3.704084 4.687570 2.170771 3.918959 7.329282 9.163810 4.574022 3.439790 6.445453 6.829783 6.750690 2.556203 4.587299 0.000000 4.615918 2.573875 4.789903 4.956829 4.026918 2.680952 3.844930 4.904396 5.183778 2.170370 5.350646 6.477879 3.433267 1.094517 6.715496 7.642348 3.915787 2.183014 3.950864 6.177890 7.752125 3.446036 5.605113 5.601303 4.240582 4.631808 6.706714 4.340385 0.000000 5.817254 6.708452 9.327279 9.601780 4.685804 5.379454 6.877132 8.246812 3.447836 5.347441 2.169874 3.918632 4.736436 6.428850 1.095607 3.438878 5.362082 6.899582 9.214838 11.070772 2.180835 6.429266 8.629860 8.295477 9.418600 2.492507 5.013099 4.148398 7.109732 0.000000 4.889299 6.870924 8.576094 9.183202 4.671112 6.009020 6.291585 7.145492 3.450074 6.829226 3.921183 2.171406 6.570807 8.199420 3.438840 1.095579 7.738061 9.159435 9.484801 10.490818 2.180043 8.962248 7.065455 6.993891 8.927963 5.015282 2.503269 5.642965 8.614914 4.347429 0.000000 6.651406 5.876918 8.848914 9.428070 5.302439 4.706561 6.856451 8.302443 5.305366 3.448664 4.708987 6.388444 2.171664 3.917206 5.349972 6.872991 1.095805 3.438648 8.733746 10.793910 6.416388 2.180549 8.569231 8.982790 8.346923 4.121049 7.061098 2.491581 5.011341 5.315114 7.828813 0.000000 6.868723 4.950518 7.187198 7.335773 5.974938 4.668435 6.260260 7.368060 6.825581 3.450626 6.581485 8.194117 3.920189 2.172962 7.756432 9.162056 3.438636 1.095785 6.190348 8.422467 8.975914 2.180048 7.975303 8.106308 6.502914 5.657457 8.607946 5.014653 2.513250 7.855771 10.197276 4.347125 0.000000 5.475512 4.373815 3.393386 2.122592 5.995675 5.412926 4.435539 4.199387 7.199553 6.101057 7.760085 8.064474 7.507611 5.635064 9.025698 9.287360 8.346559 6.714541 1.104601 2.708926 9.729401 8.007905 5.235885 4.182338 3.647480 7.367488 7.925798 8.076027 4.619442 9.589087 10.027611 9.418044 6.705008 0.000000 3.964482 2.609956 2.687211 2.126396 4.320691 3.631731 2.886131 3.123487 5.605171 4.362007 6.201302 6.557495 5.770629 4.056073 7.533113 7.827910 6.687174 5.281487 1.100582 3.411452 8.264841 6.489101 4.171140 3.402246 2.749119 5.817268 6.469872 6.310491 3.122056 8.139247 8.622687 7.745125 5.481856 1.795253 0.000000 5.415126 3.741430 2.817077 2.178079 5.833806 4.956825 4.115483 3.927332 7.211853 5.468549 7.843497 8.143511 6.880982 4.840259 9.211563 9.467511 7.622376 5.849958 1.119223 2.770022 9.954249 7.186537 4.793937 4.365182 2.547509 7.408553 7.956591 7.536765 3.770667 9.808153 10.234714 8.707965 5.776237 1.800928 1.797925 0.000000 6.456586 5.357123 2.770616 2.178706 7.328231 6.752482 5.169428 4.176201 8.698731 7.570828 9.607753 9.308324 8.949740 7.181423 10.924845 10.662882 9.839318 8.266931 2.772118 1.117259 11.413186 9.544481 4.722281 4.392047 2.915664 9.394905 8.838947 9.433351 6.178078 11.669478 11.232905 10.889678 8.244949 3.114535 3.780607 2.609618 0.000000 5.955217 5.512139 2.576199 2.111538 7.087236 6.853464 4.892669 3.578456 8.330914 7.946136 9.381422 8.691765 9.273091 7.861948 10.596340 9.992078 10.346751 9.106143 3.405602 1.100650 10.881500 10.281153 4.001625 3.431813 3.259990 9.361000 8.091364 9.568189 6.954452 11.431039 10.421703 11.349954 9.269553 3.704392 4.224609 3.771630 1.799198 0.000000 6.446988 5.746549 3.346172 2.115608 7.381719 7.013194 5.371570 4.407444 8.609535 7.950721 9.450293 9.170657 9.348930 7.648747 10.678923 10.432193 10.315293 8.806214 2.711144 1.105465 11.136230 10.081244 5.157977 4.192271 3.894342 9.266989 8.753969 9.781394 6.642440 11.390761 10.980782 11.369412 8.828313 2.485759 3.705882 3.124873 1.802374 1.797460 0.000000 6.144477 7.698014 9.926658 10.353603 5.408753 6.522210 7.472663 8.617398 3.943559 6.904541 3.444268 3.443217 6.349372 8.190564 2.182840 2.182687 7.210704 8.872019 10.313743 11.765169 1.095479 8.439378 8.766348 8.521272 10.171868 4.344254 4.348936 5.473253 8.785691 2.515726 2.515289 7.104721 9.896495 10.745589 9.317949 11.023654 12.473693 11.899339 12.146845 0.000000 7.666326 6.212117 8.918627 9.282977 6.460552 5.419036 7.446546 8.770115 6.876578 3.944524 6.333248 8.163445 3.444591 3.443500 7.205529 8.854759 2.182797 2.183217 8.296026 10.504591 8.432806 1.095678 9.209596 9.516342 8.266342 5.457379 8.754447 4.343185 4.354092 7.108383 9.878186 2.515165 2.515628 8.877088 7.437288 8.021515 10.413169 11.243345 10.988358 9.196324 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H19N3O</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="-0.360059"
                                 y3="-1.721009"
                                 z3="-0.449965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.217255"
                                 y3="0.387308"
                                 z3="-0.49478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-4.015761"
                                 y3="-0.735813"
                                 z3="-0.78144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-4.573962"
                                 y3="-0.672482"
                                 z3="0.55342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.726533"
                                 y3="-0.815998"
                                 z3="-0.231288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.192567"
                                 y3="0.476742"
                                 z3="-0.283041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.502633"
                                 y3="-0.900651"
                                 z3="-0.589271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.820284"
                                 y3="-1.579308"
                                 z3="-0.899123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.021395"
                                 y3="-1.441753"
                                 z3="0.050432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.826349"
                                 y3="1.807407"
                                 z3="-0.220989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.983444"
                                 y3="-0.806978"
                                 z3="0.886189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.31692"
                                 y3="-2.730752"
                                 z3="-0.477812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.170506"
                                 y3="2.02865"
                                 z3="-0.629995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.052528"
                                 y3="2.919668"
                                 z3="0.211412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.214116"
                                 y3="-1.436082"
                                 z3="1.163649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.548332"
                                 y3="-3.355975"
                                 z3="-0.194386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.730398"
                                 y3="3.322365"
                                 z3="-0.58094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.616184"
                                 y3="4.211395"
                                 z3="0.262805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.144497"
                                 y3="0.522326"
                                 z3="1.326456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-6.04895"
                                 y3="-0.795303"
                                 z3="0.486763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.506153"
                                 y3="-2.710709"
                                 z3="0.622531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.959863"
                                 y3="4.419385"
                                 z3="-0.127949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.763001"
                                 y3="-1.978813"
                                 z3="-1.933007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.957387"
                                 y3="-2.442392"
                                 z3="-0.226153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.901947"
                                 y3="0.192665"
                                 z3="-1.225942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.758153"
                                 y3="0.166707"
                                 z3="1.332366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.574603"
                                 y3="-3.23319"
                                 z3="-1.105948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.770448"
                                 y3="1.194416"
                                 z3="-1.008112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.991711"
                                 y3="2.753023"
                                 z3="0.493834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.9412"
                                 y3="-0.935983"
                                 z3="1.81296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.76126"
                                 y3="-4.346664"
                                 z3="-0.610908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.765212"
                                 y3="3.476554"
                                 z3="-0.906783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.007537"
                                 y3="5.056473"
                                 z3="0.603591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.532329"
                                 y3="0.444588"
                                 z3="2.357808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.045296"
                                 y3="0.566518"
                                 z3="1.35941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.519338"
                                 y3="1.479655"
                                 z3="0.884103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.542302"
                                 y3="0.084371"
                                 z3="0.00609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.304419"
                                 y3="-1.696366"
                                 z3="-0.091382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.445562"
                                 y3="-0.899102"
                                 z3="1.513397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.462981"
                                 y3="-3.197142"
                                 z3="0.841477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.397664"
                                 y3="5.423083"
                                 z3="-0.090147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                        </bondArray>
                        <formula concise="C18H19N3O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">274.21209999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H19N3O/c1-21(2)19-13-16-20-17(14-9-5-3-6-10-14)18(22-16)15-11-7-4-8-12-15/h3-12,19H,13H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,22,21,17,18,15,16,13,14,11,12,8,10,9,7,6,5,3,2,4,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:41ON2NNC3C3C3CC3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s2s5;s1s2;s3s7;s5;s6;s9;s9;s10;s10;s11;s12;s13;s14;s4;s4;s15s16;s17s18;s8;s8;s3;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3306338 0.1809442 0.1243753</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= 14535 NPrTT= 74439 LenC2= 12418 LenP2D= 38878.</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= 258 RedAO= T EigKep= 9.77D-04 NBF= 258</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258</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= 246 246 246 246 246 MxSgAt= 41 MxSgA2= 41.</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">-935.188349773214</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.253389201467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.065039428253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.414148044611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.160758843143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-934.694024955491</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.720123089120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.403921055046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.709896099555</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.489445518882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.085524463836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.489865772304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000420253422</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.490028039542</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000162267238</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.490048105920</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020066378</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.490052878263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004772343</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.490114632268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000061754004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.490115044283</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000412016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.490114931022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000113261</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.490115171509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000240487</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.490115181872</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.490115182366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000494</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.490115182493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-935.490115182469</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000024</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">-935.490115182</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">9.308153111738e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.489943360045e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.966810621810e+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=567072874.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      221848 IEndB=      221848 NGot=   939524096 MDV=   381138083</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   381138083 LenY=   381071078</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=  33411 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=    41.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     42 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=11111111111111111111111111111111111111111</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= 939523424 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=566863174.</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= 33411 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 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 0 Test12= 1.40D-14 1.00D-09 XBig12= 6.44D+02 1.39D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 123 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 1.67D+02 2.33D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 7.44D-01 7.18D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 3.13D-04 1.31D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">85 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 7.11D-08 2.12D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 7.32D-12 2.13D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.40D-14 1.00D-09 XBig12= 1.68D-15 2.53D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.91D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 588 with 126 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 232.88 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">289.590 -20.472 278.397 8.096 16.994 130.647</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">500.344 -49.719 540.675 21.684 49.952 229.021</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">PT3880.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-25T08:34:49.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="78">-18.83548 -14.01287 -14.00731 -14.00570 -9.99043 -9.97149 -9.94676 -9.94058 -9.93337 -9.92383 -9.91417 -9.91388 -9.91360 -9.91339 -9.91295 -9.90868 -9.90837 -9.90787 -9.90754 -9.90466 -9.90409 -9.90258 -1.03452 -0.88762 -0.85307 -0.79012 -0.77882 -0.75917 -0.72704 -0.69231 -0.68270 -0.67583 -0.66811 -0.63059 -0.62362 -0.58748 -0.56328 -0.55230 -0.54685 -0.54158 -0.52155 -0.51179 -0.48524 -0.46480 -0.45699 -0.43938 -0.42516 -0.42381 -0.41880 -0.40683 -0.40268 -0.39808 -0.39432 -0.38518 -0.38051 -0.37616 -0.37267 -0.37110 -0.35551 -0.34980 -0.34050 -0.33675 -0.33308 -0.32651 -0.31783 -0.31666 -0.31012 -0.30623 -0.30132 -0.28604 -0.26073 -0.24044 -0.23523 -0.23170 -0.22661 -0.19162 -0.18440 -0.16809</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="180">-0.08140 -0.04600 -0.04130 -0.03497 -0.02461 0.03030 0.05937 0.06831 0.08265 0.09211 0.09414 0.09908 0.10557 0.11411 0.11751 0.12058 0.12336 0.13147 0.13188 0.13633 0.13833 0.13940 0.14183 0.15509 0.15884 0.16106 0.16448 0.17126 0.17917 0.18510 0.19421 0.19646 0.19997 0.20274 0.20665 0.21024 0.21696 0.21775 0.22511 0.23218 0.23630 0.25372 0.25990 0.26650 0.26859 0.27107 0.27696 0.28161 0.28856 0.29066 0.29451 0.30396 0.31439 0.31879 0.32031 0.32771 0.33033 0.33040 0.33864 0.34606 0.35458 0.35727 0.35966 0.36318 0.36932 0.37217 0.37653 0.37893 0.38228 0.38464 0.39079 0.39772 0.40285 0.40874 0.41117 0.41663 0.41999 0.42774 0.43207 0.43851 0.44221 0.45281 0.46805 0.47673 0.49136 0.49585 0.49817 0.50714 0.51604 0.52824 0.53916 0.56656 0.57353 0.58338 0.59460 0.60613 0.60889 0.61987 0.62248 0.63753 0.64338 0.65113 0.66604 0.67368 0.68648 0.69523 0.70636 0.71985 0.72625 0.73894 0.75046 0.76521 0.81037 0.82143 0.83539 0.84071 0.86627 0.88220 0.89614 0.90360 0.91496 0.91925 0.93516 0.94516 0.95506 0.95682 0.97945 0.98451 0.98916 1.00070 1.03232 1.04370 1.05873 1.06881 1.07766 1.08954 1.09866 1.11924 1.12553 1.13427 1.14449 1.16777 1.17689 1.19657 1.21074 1.24757 1.26661 1.28888 1.29355 1.32467 1.33228 1.34521 1.44445 1.45561 1.49020 1.49309 1.49970 1.75758 22.28599 22.41787 22.42815 22.48390 22.54357 22.54476 22.55742 22.57470 22.59528 22.60288 22.61872 22.64671 22.67662 22.68651 22.69255 22.75137 22.77172 22.78166 31.46514 31.50297 31.54796 41.51726</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="41">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="41">O N N N C C C C C 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 H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="41">-0.261412 -0.134961 -0.279748 -0.085535 0.146164 -0.020565 0.162382 -0.455286 0.301398 0.327144 -0.391600 -0.375737 -0.398359 -0.384840 -0.232852 -0.233896 -0.237822 -0.238969 -0.625343 -0.584263 -0.244838 -0.246379 0.241522 0.260296 0.270852 0.263697 0.254938 0.258013 0.259547 0.231296 0.229338 0.228628 0.226651 0.219812 0.262348 0.184461 0.186627 0.244756 0.211703 0.231582 0.229249</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">O N N N C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.261412 -0.134961 -0.008896 -0.085535 0.146164 -0.020565 0.162382 0.046532 0.301398 0.327144 -0.127903 -0.120799 -0.140346 -0.125293 -0.001556 -0.004558 -0.009194 -0.012318 0.041278 0.058823 -0.013256 -0.017130</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">4.93309308e-01 1.75926631e-01 1.25689001e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.89589831e+02 -2.04717879e+01 2.78397315e+02 8.09557339e+00 1.69935246e+01 1.30646978e+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">-6.5315 -4.9714 -0.7467 -0.0007 -0.0005 -0.0002 4.6812 18.9847 29.5463</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="117">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="117">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="117">2.6061 18.7501 29.5248 44.7903 48.0026 76.7835 80.8591 106.0535 133.5299 167.9066 190.8222 201.8853 217.3816 230.0787 242.6778 275.2901 285.6601 329.4282 355.6242 385.5086 392.5289 400.9603 407.3828 410.6239 489.3431 505.7280 527.5716 568.6237 613.7006 615.1798 622.7700 634.1122 664.9875 675.2141 697.1429 702.8498 705.7435 740.6698 772.2554 780.2662 802.2821 850.3912 860.2677 911.6741 926.7264 934.3284 940.6099 954.5853 979.4072 985.4896 987.8574 989.0738 993.2797 996.9301 997.9964 999.3848 1027.3183 1031.8510 1038.3847 1076.6024 1082.3502 1082.8988 1103.7246 1118.6647 1130.3819 1170.1866 1172.8903 1174.3874 1190.0364 1195.5023 1201.1878 1203.5057 1227.9799 1262.6808 1319.2420 1324.1109 1333.5714 1357.2327 1377.2229 1378.5819 1409.5552 1419.1805 1426.5622 1435.0940 1438.1965 1452.1409 1455.2765 1468.0497 1469.0507 1481.4104 1487.1651 1494.8638 1540.7740 1573.8826 1583.7528 1588.4141 1614.2000 1617.1753 2867.9589 2887.5345 2967.0736 3033.0170 3039.3446 3072.4239 3110.0834 3114.1214 3125.2026 3128.3972 3135.0069 3138.0876 3149.2222 3152.8282 3158.6468 3161.6092 3168.7940 3171.0247 3339.9589</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="117">3.9920 2.6817 3.7056 4.3509 4.2719 4.4710 4.3482 4.0409 6.2102 4.2178 3.6870 1.0832 1.1957 4.0927 5.3185 2.2699 4.8924 5.3606 4.8234 2.2165 2.8679 2.8287 2.8895 3.0885 3.5283 4.6908 3.3465 5.3139 6.2035 6.3123 2.2420 6.3140 6.9024 6.2036 1.8998 2.9484 2.2640 5.7763 1.8554 2.1011 2.8442 1.2497 1.2462 10.1558 1.4412 1.4372 7.9827 2.5208 1.3851 1.4300 5.7421 6.1966 6.4335 1.3573 1.6901 1.3157 2.2834 2.1619 2.0325 1.8519 1.5156 1.3408 2.9137 3.5993 2.4015 2.3809 1.0619 1.0610 1.1387 1.1256 2.8981 3.9322 1.6859 1.4017 1.4245 1.3565 1.4352 3.2101 6.3124 7.6421 1.1420 1.1162 1.1665 2.3481 2.3305 1.0517 1.0914 2.1894 1.0495 1.0516 1.1608 2.7151 6.7219 6.6040 6.1083 7.4786 6.1446 6.2181 1.0560 1.0538 1.0684 1.0779 1.0758 1.0914 1.0985 1.0997 1.0847 1.0849 1.0884 1.0886 1.0931 1.0930 1.0960 1.0958 1.1005 1.1010 1.0736</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="117">0.0000 0.0006 0.0019 0.0051 0.0058 0.0155 0.0167 0.0268 0.0652 0.0701 0.0791 0.0260 0.0333 0.1276 0.1845 0.1014 0.2352 0.3428 0.3594 0.1941 0.2603 0.2679 0.2825 0.3068 0.4978 0.7069 0.5488 1.0123 1.3766 1.4075 0.5123 1.4959 1.7984 1.6664 0.5440 0.8581 0.6644 1.8670 0.6519 0.7537 1.0786 0.5325 0.5434 4.9733 0.7293 0.7392 4.1612 1.3534 0.7828 0.8183 3.3015 3.5716 3.7397 0.7948 0.9918 0.7742 1.4198 1.3562 1.2912 1.2647 1.0461 0.9264 2.0913 2.6538 1.8079 1.9209 0.8607 0.8622 0.9501 0.9479 2.4637 3.3557 1.4979 1.3167 1.4607 1.4012 1.5038 3.4840 7.0543 8.5572 1.3368 1.3245 1.3986 2.8493 2.8401 1.3067 1.3619 2.7800 1.3344 1.3597 1.5126 3.5748 9.4020 9.6383 9.0270 11.1173 9.4331 9.5813 5.1175 5.1767 5.5419 5.8425 5.8555 6.0702 6.2605 6.2834 6.2420 6.2560 6.3027 6.3163 6.3871 6.4015 6.4428 6.4537 6.5109 6.5227 7.0562</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="117">0.1781 1.1759 0.2198 0.0392 0.8983 0.0531 1.4323 0.9635 0.9593 2.7587 1.2027 0.9176 1.7473 2.6884 0.5436 7.7984 1.1139 0.7391 0.7240 15.9500 7.8425 0.1697 0.0775 4.4052 2.1989 8.8255 12.8019 13.0557 2.1836 0.7673 115.2164 9.7350 14.4417 2.4872 72.6866 10.1014 21.1259 25.3477 81.3195 13.4001 91.1521 1.7070 0.1837 12.4773 8.6959 2.3138 27.6620 11.8248 1.8264 2.3599 1.7559 2.3992 32.6660 2.1697 20.1980 0.2818 3.1300 4.5274 19.1654 18.6091 0.6721 3.9802 15.3514 1.0973 4.7084 5.1732 0.1972 0.0601 3.0938 0.2074 1.7150 6.1293 23.5143 0.1979 1.5110 0.4200 11.6681 11.0335 0.3531 2.4555 2.9367 11.7134 10.6353 13.8072 8.3703 10.7662 14.8878 13.1610 5.5674 7.5982 10.2154 22.6599 36.0140 1.8021 2.4206 0.0782 8.5100 8.6834 63.7299 170.7933 26.2251 18.0002 67.2186 2.0966 18.4156 24.5262 1.1830 1.2814 7.2027 6.9097 37.1029 22.5070 17.3980 15.9088 21.1613 14.6882 9.2256</array>
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               <property>
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                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">274.21209999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H19N3O/c1-21(2)19-13-16-20-17(14-9-5-3-6-10-14)18(22-16)15-11-7-4-8-12-15/h3-12,19H,13H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,22,21,17,18,15,16,13,14,11,12,8,10,9,7,6,5,3,2,4,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:41ON2NNC3C3C3CC3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s2s5;s1s2;s3s7;s5;s6;s9;s9;s10;s10;s11;s12;s13;s14;s4;s4;s15s16;s17s18;s8;s8;s3;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
