<?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">000250924</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.16018"
                        y3="-0.25503"
                        z3="2.58363"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.54637"
                        y3="-0.17129"
                        z3="0.21306"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.20181"
                        y3="4.39534"
                        z3="1.10521"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-5.77487"
                        y3="-2.12977"
                        z3="-1.12287"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.58284"
                        y3="-1.23864"
                        z3="0.64688"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.82618"
                        y3="-0.82678"
                        z3="0.3152"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.33998"
                        y3="1.11033"
                        z3="0.95799"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.96041"
                        y3="-0.65253"
                        z3="0.29107"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.32363"
                        y3="-0.90313"
                        z3="-0.98995"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.6945"
                        y3="-0.34578"
                        z3="1.31396"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.63988"
                        y3="-0.53215"
                        z3="-1.29847"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.49475"
                        y3="-0.06613"
                        z3="-0.27319"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.71173"
                        y3="2.10953"
                        z3="-0.03902"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.29474"
                        y3="-1.32961"
                        z3="-1.05663"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.01454"
                        y3="0.02753"
                        z3="1.04003"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.12352"
                        y3="-0.63454"
                        z3="-2.70934"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.90278"
                        y3="0.3325"
                        z3="-0.57154"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.43075"
                        y3="3.38186"
                        z3="0.59828"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.67562"
                        y3="-1.77431"
                        z3="-1.0917"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.8357"
                        y3="-2.17651"
                        z3="0.10155"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.66225"
                        y3="-1.47319"
                        z3="1.73574"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.29285"
                        y3="1.52339"
                        z3="1.35098"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.66731"
                        y3="0.9839"
                        z3="1.83957"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.14419"
                        y3="-1.35741"
                        z3="1.13052"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.64923"
                        y3="0.20809"
                        z3="0.44787"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.66159"
                        y3="-1.2550"
                        z3="-1.78311"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.22679"
                        y3="1.67327"
                        z3="-0.46433"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.3866"
                        y3="2.24967"
                        z3="-0.91507"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.09454"
                        y3="-0.61528"
                        z3="-1.89232"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.60884"
                        y3="-2.1888"
                        z3="-1.24211"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.65993"
                        y3="0.3904"
                        z3="1.83423"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.45635"
                        y3="0.3415"
                        z3="-3.09045"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.9741"
                        y3="-1.32649"
                        z3="-2.79039"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.34841"
                        y3="-0.9986"
                        z3="-3.39608"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.45057"
                        y3="0.66568"
                        z3="0.3196"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.47104"
                        y3="-0.5038"
                        z3="-1.00505"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.93764"
                        y3="1.15887"
                        z3="-1.29726"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.82786"
                        y3="0.06239"
                        z3="3.24032"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a38" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
               </bondArray>
               <formula concise="C15H19N3O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">238.1799999999999</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/C15H19N3O/c1-12-9-14(15(19)10-13(12)2)11-18(7-3-5-16)8-4-6-17/h9-10,19H,3-4,7-8,11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,13,14,18,19,7,8,9,15,5,11,12,6,10,3,4,2,1/E:(3,4)(5,6)(7,8)(16,17)/CRV:5.2,6.2,9.3,10.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:38ONN1N1CC3CCC3C3C3C3CCC3CCC2C2HHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s2;s2;s6;s1s6;s9;s11;s7;s8;s10s12;s11;s12;s3s13;s4s14;s5;s5;s7;s7;s8;s8;s9;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s1;/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-17399.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=000250924.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">000250924</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">16 14 14 14 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="38">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 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="38">0 2 2 2 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="38">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="38">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 1 2 2 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 13 13 13 14 14 14 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">10 38 5 7 8 18 19 6 20 21 9 10 13 22 23 14 24 25 11 26 15 12 16 15 17 18 27 28 19 29 30 31 32 33 34 35 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.3805 0.9888 1.5019 1.4967 1.4957 1.1561 1.1557 1.505 1.114 1.1167 1.3988 1.4081 1.545 1.1104 1.1161 1.5448 1.1114 1.1134 1.4019 1.0914 1.3989 1.4139 1.495 1.4014 1.4935 1.4505 1.1189 1.1147 1.4511 1.1175 1.1149 1.0858 1.0994 1.0995 1.0977 1.0978 1.1001 1.1004</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="64">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">10 5 5 7 2 2 2 6 6 20 5 5 9 2 2 2 13 13 22 2 2 2 14 14 24 6 6 11 1 1 6 9 9 12 11 11 15 7 7 7 18 18 27 8 8 8 19 19 29 10 10 12 11 11 11 32 32 33 12 12 12 35 35 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">1 2 2 2 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">38 7 8 8 6 20 21 20 21 21 9 10 10 13 22 23 22 23 23 14 24 25 24 25 25 11 26 26 6 15 15 12 16 16 15 17 17 18 27 28 27 28 28 19 29 30 29 30 30 12 31 31 32 33 34 33 34 34 35 36 37 36 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="64">111.7494 112.1045 111.2708 112.329 110.0279 108.1367 112.6623 109.5742 109.814 106.5211 121.577 120.9629 117.46 106.7791 112.1072 112.2871 109.6789 109.7492 106.2472 107.4643 113.5636 110.0912 110.1911 109.132 106.3523 121.6541 118.6811 119.6634 115.8563 121.8558 122.2863 119.6898 119.5587 120.7516 119.6275 120.8726 119.4996 111.2556 109.5235 110.0148 110.2747 110.6286 104.9574 111.182 109.4795 110.4718 110.3836 110.196 104.9506 119.2754 120.4536 120.2704 111.364 111.2814 112.6254 107.3956 106.9382 106.9428 112.91 111.2733 111.228 107.0277 106.9552 107.1364</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="4">A65 A66 A67 A68</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="4">3 4 3 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="4">18 19 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="4">13 14 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="4">17 25 17 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="4">-1 -1 -2 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">179.7503</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="4">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.1606</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.048</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.0855</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="80">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="80">38 38 7 7 7 8 8 8 5 5 5 8 8 8 5 5 5 7 7 7 2 2 20 20 21 21 5 5 10 10 5 5 9 9 2 2 2 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 6 6 26 26 1 1 6 6 9 9 16 16 9 9 9 12 12 12 11 11 17 17 11 11 11 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="80">1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="80">10 10 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 16 16 15 15 15 15 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="80">6 15 6 20 21 6 20 21 13 22 23 13 22 23 14 24 25 14 24 25 9 10 9 10 9 10 11 26 11 26 1 15 1 15 18 27 28 18 27 28 18 27 28 19 29 30 19 29 30 19 29 30 12 16 12 16 12 31 12 31 15 17 15 17 32 33 34 32 33 34 10 31 10 31 35 36 37 35 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="80">178.2734 -2.175 -63.9238 176.4304 58.9761 169.3383 49.6925 -67.7618 108.1612 -131.699 -12.1706 -125.674 -5.5342 113.9942 -88.0969 34.0411 153.1573 145.2883 -92.5737 26.5425 -76.8637 103.021 41.904 -138.2113 158.5781 -21.5371 -179.3718 1.049 0.7396 -178.8396 -1.3315 179.119 178.5578 -0.9917 -178.2267 -56.0572 58.8158 60.0854 -177.7452 -62.8721 -56.2807 65.8888 -179.2382 -177.3591 -55.1311 59.9657 58.431 -179.341 -64.2442 -57.9981 64.2298 179.3266 -0.0773 179.9055 179.4979 -0.5193 -178.9587 0.7628 0.564 -179.7145 -0.3752 179.8312 179.6422 -0.1514 120.8791 -119.3268 0.7499 -59.1383 60.6558 -179.2675 0.1375 -179.5845 179.934 0.2121 -179.5269 -59.1487 60.2211 0.6792 121.0573 -119.5728</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="80">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">196</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">228</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">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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= 11628 NPrTT= 59109 LenC2= 10387 LenP2D= 33363.</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= 228 RedAO= T EigKep= 3.63D-04 NBF= 228</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 13 out of a maximum of 196</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="108">0.00127 0.00231 0.00241 0.00380 0.00518 0.00689 0.00799 0.00842 0.01022 0.01483 0.01503 0.01579 0.01924 0.01973 0.02036 0.02053 0.02085 0.02087 0.02090 0.04365 0.04550 0.04911 0.05109 0.05255 0.05383 0.05644 0.05791 0.05869 0.06037 0.06441 0.06624 0.07150 0.07153 0.07168 0.07230 0.07841 0.08385 0.08622 0.08978 0.10040 0.12571 0.12649 0.13299 0.15598 0.15658 0.15997 0.16000 0.16000 0.16000 0.16003 0.16004 0.16015 0.16046 0.16065 0.16252 0.16414 0.19253 0.20976 0.21060 0.22174 0.23105 0.23200 0.23323 0.23954 0.24765 0.24997 0.25003 0.25023 0.25290 0.26422 0.27455 0.28124 0.30582 0.31636 0.31771 0.31843 0.31947 0.32038 0.32100 0.32162 0.32277 0.32399 0.32556 0.32799 0.32990 0.33334 0.33652 0.33680 0.33742 0.33751 0.33931 0.33952 0.34267 0.34657 0.35307 0.36609 0.38145 0.38779 0.41194 0.41662 0.44102 0.44902 0.45645 0.46744 0.49244 0.50057 1.19955 1.30551</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.30087741D-07.</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">0.00120000 0.00000102 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000041 0.00000006 0.00000006</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="186">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="186">2.67115 1.86863 2.82203 2.79672 2.78561 2.25648 2.25576 2.87580 2.09054 2.10162 2.67516 2.67573 2.95412 2.09161 2.09077 2.95109 2.10739 2.08623 2.67217 2.07412 2.67330 2.70171 2.86898 2.67072 2.86766 2.78205 2.08793 2.08963 2.78127 2.08888 2.09063 2.07623 2.09241 2.09249 2.08473 2.08443 2.09195 2.09149 1.93344 1.99702 1.98882 2.03784 1.97014 1.87444 1.93696 1.89669 1.90936 1.87302 2.11295 2.12376 2.04647 1.93420 1.93206 1.92853 1.90008 1.90267 1.86464 1.93779 1.96692 1.90269 1.89813 1.88841 1.86706 2.14986 2.05698 2.07632 2.04798 2.12542 2.10976 2.06850 2.10500 2.10968 2.07751 2.10934 2.09633 1.96484 1.89633 1.90943 1.91222 1.90902 1.86955 1.96329 1.89877 1.91949 1.91384 1.89828 1.86778 2.11423 2.08920 2.07975 1.95122 1.94977 1.94075 1.86034 1.87902 1.87859 1.94686 1.94450 1.94527 1.88149 1.88113 1.86071 3.14572 3.11847 3.11070 3.13630 3.13433 -0.01516 -1.07468 3.11828 1.07599 2.80050 0.71027 -1.33201 1.88787 -2.28524 -0.22313 -2.00871 0.10137 2.16348 -1.42873 0.70556 2.77572 2.46439 -1.68450 0.38566 -1.31842 1.82226 0.75896 -2.38355 2.79886 -0.34365 -3.13668 0.01059 0.00579 -3.13013 -0.01516 3.13426 3.12556 -0.00822 -3.11438 -0.99314 1.04245 1.03991 -3.12203 -1.08645 -0.98816 1.13308 -3.11452 3.13193 -1.02729 1.01320 0.95817 3.08214 -1.16056 -1.06397 1.06000 3.10048 -0.00028 3.13656 3.13558 -0.01077 -3.12809 0.00911 0.00533 -3.14065 -0.00289 3.13795 -3.13971 0.00113 2.10410 -2.09593 0.00332 -1.04236 1.04080 3.14004 0.00042 -3.13680 -3.14042 0.00554 3.13092 -1.04873 1.02732 -0.01143 2.09210 -2.11503</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="186">0.00005 0.00002 -0.00002 -0.00007 -0.00010 -0.00004 -0.00005 -0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00003 0.00000 0.00004 0.00006 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00003 -0.00004 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00003 0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00005 0.00001 -0.00004 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00003 0.00000 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="186">0.00001 0.00000 -0.00003 -0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00006 0.00002 -0.00001 0.00000 0.00003 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00003 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00006 0.00005 -0.00003 0.00000 -0.00006 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00001 -0.00003 0.00000 0.00004 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00027 0.00015 -0.00003 -0.00071 0.00002 0.00003 0.00027 0.00023 0.00024 0.00034 0.00029 0.00031 -0.00013 -0.00012 -0.00012 -0.00019 -0.00018 -0.00018 -0.00023 -0.00015 -0.00017 -0.00014 -0.00006 -0.00008 -0.00007 -0.00009 -0.00002 -0.00004 -0.00005 -0.00007 0.00001 0.00001 0.00003 0.00003 0.00000 -0.00001 -0.00002 -0.00003 0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00003 0.00002 0.00026 0.00022 0.00024 0.00015 0.00011 0.00013 0.00022 0.00018 0.00020 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00004 0.00005 0.00004 0.00004 0.00005 0.00004 0.00001 0.00000 0.00000 -0.00001 0.00004 0.00004 0.00005 0.00005 0.00006 0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="186">0.00008 0.00004 0.00010 -0.00001 -0.00015 0.00004 0.00004 -0.00009 -0.00001 -0.00006 0.00001 -0.00004 -0.00008 -0.00005 0.00003 -0.00010 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00005 0.00007 0.00000 0.00011 0.00017 -0.00007 -0.00002 0.00006 -0.00001 -0.00002 0.00001 -0.00001 -0.00003 -0.00005 -0.00005 -0.00001 -0.00004 -0.00015 -0.00039 -0.00039 -0.00058 -0.00013 0.00005 -0.00017 0.00008 0.00002 0.00017 0.00005 -0.00006 0.00001 -0.00005 -0.00025 0.00011 0.00004 0.00020 -0.00005 -0.00016 0.00015 -0.00034 0.00016 0.00001 0.00018 0.00002 -0.00004 0.00002 -0.00002 0.00005 -0.00003 -0.00003 0.00003 -0.00001 -0.00002 -0.00002 0.00004 0.00018 0.00004 -0.00005 -0.00013 -0.00022 0.00019 0.00015 -0.00001 0.00007 -0.00017 -0.00021 0.00018 0.00004 0.00001 -0.00005 -0.00004 -0.00003 -0.00004 -0.00005 0.00007 0.00010 -0.00006 -0.00004 -0.00006 0.00008 0.00009 -0.00001 -0.00004 0.00050 0.00029 -0.00001 -0.00047 -0.00076 -0.00075 -0.00080 -0.00094 0.00109 0.00104 0.00090 0.00162 0.00147 0.00132 -0.00019 -0.00034 -0.00049 0.00023 0.00044 0.00053 0.00203 0.00224 0.00232 0.00041 0.00042 0.00044 0.00045 0.00070 0.00071 -0.00003 0.00002 -0.00004 0.00001 -0.00020 0.00008 -0.00020 0.00009 -0.00059 -0.00062 -0.00039 -0.00028 -0.00030 -0.00008 -0.00036 -0.00038 -0.00015 -0.00007 -0.00019 0.00005 -0.00027 -0.00039 -0.00015 -0.00057 -0.00069 -0.00045 -0.00002 0.00004 -0.00008 -0.00002 0.00022 0.00015 -0.00008 -0.00015 0.00004 0.00005 -0.00002 -0.00001 -0.00077 -0.00088 -0.00080 -0.00071 -0.00082 -0.00074 0.00001 0.00009 0.00000 0.00008 -0.00076 -0.00073 -0.00080 -0.00075 -0.00072 -0.00079</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="186">0.00009 0.00004 0.00007 -0.00003 -0.00015 0.00003 0.00003 -0.00008 -0.00001 -0.00006 0.00002 -0.00003 -0.00006 -0.00005 0.00004 -0.00009 0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00005 0.00007 0.00000 0.00011 0.00018 -0.00006 -0.00002 0.00007 -0.00001 -0.00002 0.00000 -0.00001 -0.00003 -0.00006 -0.00005 -0.00001 -0.00004 -0.00013 -0.00045 -0.00037 -0.00059 -0.00013 0.00008 -0.00017 0.00010 0.00000 0.00014 0.00005 -0.00006 0.00001 -0.00002 -0.00024 0.00011 0.00002 0.00018 -0.00006 -0.00010 0.00021 -0.00036 0.00016 -0.00005 0.00015 0.00002 -0.00004 0.00003 -0.00002 0.00003 -0.00002 -0.00003 0.00004 -0.00001 -0.00002 -0.00002 0.00004 0.00017 0.00008 -0.00008 -0.00014 -0.00020 0.00018 0.00012 -0.00001 0.00011 -0.00019 -0.00020 0.00017 0.00004 0.00001 -0.00005 -0.00004 -0.00003 -0.00003 -0.00005 0.00006 0.00009 -0.00005 -0.00003 -0.00006 0.00007 0.00008 -0.00001 0.00022 0.00065 0.00026 -0.00072 -0.00045 -0.00073 -0.00048 -0.00058 -0.00070 0.00143 0.00133 0.00120 0.00149 0.00135 0.00120 -0.00038 -0.00052 -0.00067 0.00000 0.00029 0.00036 0.00189 0.00217 0.00225 0.00034 0.00033 0.00042 0.00041 0.00065 0.00064 -0.00003 0.00003 -0.00001 0.00004 -0.00020 0.00008 -0.00022 0.00007 -0.00058 -0.00059 -0.00038 -0.00029 -0.00030 -0.00009 -0.00033 -0.00034 -0.00013 0.00019 0.00003 0.00029 -0.00011 -0.00028 -0.00002 -0.00035 -0.00051 -0.00025 -0.00003 0.00003 -0.00009 -0.00003 0.00022 0.00015 -0.00007 -0.00014 0.00003 0.00005 -0.00003 -0.00001 -0.00073 -0.00084 -0.00076 -0.00067 -0.00078 -0.00070 0.00002 0.00009 0.00000 0.00007 -0.00072 -0.00069 -0.00075 -0.00070 -0.00066 -0.00073</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="186">2.67124 1.86867 2.82210 2.79669 2.78545 2.25651 2.25579 2.87572 2.09053 2.10156 2.67518 2.67570 2.95406 2.09156 2.09081 2.95100 2.10740 2.08624 2.67217 2.07411 2.67329 2.70175 2.86905 2.67073 2.86777 2.78223 2.08786 2.08961 2.78134 2.08887 2.09061 2.07623 2.09240 2.09246 2.08468 2.08438 2.09194 2.09145 1.93331 1.99657 1.98845 2.03725 1.97002 1.87452 1.93678 1.89678 1.90936 1.87317 2.11300 2.12370 2.04648 1.93418 1.93182 1.92865 1.90010 1.90285 1.86458 1.93769 1.96713 1.90233 1.89829 1.88836 1.86721 2.14988 2.05694 2.07635 2.04796 2.12545 2.10974 2.06847 2.10504 2.10966 2.07749 2.10931 2.09638 1.96500 1.89640 1.90935 1.91208 1.90882 1.86973 1.96341 1.89876 1.91960 1.91365 1.89808 1.86795 2.11427 2.08921 2.07970 1.95118 1.94974 1.94072 1.86030 1.87908 1.87868 1.94681 1.94447 1.94522 1.88156 1.88121 1.86070 3.14595 3.11912 3.11096 3.13558 3.13388 -0.01589 -1.07516 3.11770 1.07529 2.80193 0.71160 -1.33081 1.88935 -2.28389 -0.22193 -2.00909 0.10085 2.16281 -1.42873 0.70585 2.77607 2.46629 -1.68232 0.38790 -1.31808 1.82259 0.75938 -2.38314 2.79951 -0.34301 -3.13671 0.01061 0.00577 -3.13009 -0.01536 3.13433 3.12534 -0.00815 -3.11495 -0.99373 1.04207 1.03962 -3.12234 -1.08654 -0.98849 1.13274 -3.11465 3.13212 -1.02727 1.01349 0.95806 3.08186 -1.16057 -1.06432 1.05948 3.10024 -0.00032 3.13658 3.13549 -0.01080 -3.12786 0.00926 0.00526 -3.14079 -0.00286 3.13800 -3.13974 0.00112 2.10337 -2.09676 0.00256 -1.04303 1.04002 3.13934 0.00044 -3.13671 -3.14043 0.00561 3.13020 -1.04942 1.02657 -0.01213 2.09144 -2.11576</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">0.000104 0.000017 0.005434 0.001200</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">-2.646400e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 1 2 2 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 13 13 13 14 14 14 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">10 38 5 7 8 18 19 6 20 21 9 10 13 22 23 14 24 25 11 26 15 12 16 15 17 18 27 28 19 29 30 31 32 33 34 35 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.4135 0.9888 1.4934 1.48 1.4741 1.1941 1.1937 1.5218 1.1063 1.1121 1.4156 1.4159 1.5633 1.1068 1.1064 1.5617 1.1152 1.104 1.414 1.0976 1.4146 1.4297 1.5182 1.4133 1.5175 1.4722 1.1049 1.1058 1.4718 1.1054 1.1063 1.0987 1.1073 1.1073 1.1032 1.103 1.107 1.1068</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="64">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">10 5 5 7 2 2 2 6 6 20 5 5 9 2 2 2 13 13 22 2 2 2 14 14 24 6 6 11 1 1 6 9 9 12 11 11 15 7 7 7 18 18 27 8 8 8 19 19 29 10 10 12 11 11 11 32 32 33 12 12 12 35 35 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">1 2 2 2 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">38 7 8 8 6 20 21 20 21 21 9 10 10 13 22 23 22 23 23 14 24 25 24 25 25 11 26 26 6 15 15 12 16 16 15 17 17 18 27 28 27 28 28 19 29 30 29 30 30 12 31 31 32 33 34 33 34 34 35 36 37 36 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="64">110.7779 114.4209 113.9511 116.7595 112.8809 107.3977 110.9794 108.6721 109.3983 107.3164 121.0632 121.6826 117.2541 110.8216 110.6988 110.4969 108.8665 109.015 106.8358 111.0273 112.6963 109.0161 108.755 108.1981 106.9747 123.1781 117.8565 118.9645 117.3404 121.7774 120.8806 118.5162 120.6076 120.8756 119.0328 120.8562 120.111 112.5769 108.6516 109.402 109.5622 109.3787 107.1175 112.4881 108.7916 109.9786 109.6547 108.7634 107.016 121.1367 119.7022 119.1607 111.7969 111.7134 111.1969 106.5899 107.6597 107.6353 111.5466 111.4114 111.4558 107.8017 107.7808 106.6106</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="3">A65 A66 A67</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="3">3 4 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="3">18 19 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="3">13 14 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="3">17 25 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="3">-1 -1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.2366</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">178.675</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">178.2298</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="79">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">38 38 7 7 7 8 8 8 5 5 5 8 8 8 5 5 5 7 7 7 2 2 20 20 21 21 5 5 10 10 5 5 9 9 2 2 2 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 6 6 26 26 1 1 6 6 9 9 16 16 9 9 9 12 12 12 11 11 17 17 11 11 11 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="79">10 10 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 16 16 15 15 15 15 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="79">6 15 6 20 21 6 20 21 13 22 23 13 22 23 14 24 25 14 24 25 9 10 9 10 9 10 11 26 11 26 1 15 1 15 18 27 28 18 27 28 18 27 28 19 29 30 19 29 30 19 29 30 12 16 12 16 12 31 12 31 15 17 15 17 32 33 34 32 33 34 10 31 10 31 35 36 37 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="79">179.5838 -0.8685 -61.5746 178.664 61.6498 160.457 40.6956 -76.3186 108.1668 -130.9345 -12.7841 -115.0907 5.808 123.9584 -81.8602 40.4257 159.0369 141.1994 -96.5146 22.0965 -75.5397 104.4079 43.485 -136.5674 160.3628 -19.6896 -179.7185 0.6066 0.3316 -179.3433 -0.8683 179.5797 179.0812 -0.4708 -178.4406 -56.9025 59.7278 59.5826 -178.8793 -62.249 -56.6173 64.9209 -178.4489 179.4461 -58.8595 58.0519 54.8993 176.5937 -66.4949 -60.9611 60.7333 177.6447 -0.0162 179.7114 179.6553 -0.6172 -179.2263 0.522 0.3056 -179.9461 -0.1655 179.7914 -179.8924 0.0646 120.5559 -120.0877 0.1901 -59.723 59.6334 179.9112 0.0243 -179.7253 -179.933 0.3174 179.3887 -60.0878 58.8614 -0.6548 119.8687</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1.160181"
                                 y3="-0.25503"
                                 z3="2.583632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.546374"
                                 y3="-0.171286"
                                 z3="0.213055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.201813"
                                 y3="4.395342"
                                 z3="1.10521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-5.774867"
                                 y3="-2.129768"
                                 z3="-1.122869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.582838"
                                 y3="-1.238639"
                                 z3="0.646884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.826176"
                                 y3="-0.826778"
                                 z3="0.315196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.339978"
                                 y3="1.110334"
                                 z3="0.957987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.960414"
                                 y3="-0.65253"
                                 z3="0.291067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.323628"
                                 y3="-0.903127"
                                 z3="-0.989948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.694501"
                                 y3="-0.34578"
                                 z3="1.313959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.639882"
                                 y3="-0.532151"
                                 z3="-1.298471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.494749"
                                 y3="-0.066131"
                                 z3="-0.273191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.71173"
                                 y3="2.10953"
                                 z3="-0.03902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.294738"
                                 y3="-1.329609"
                                 z3="-1.056631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.014543"
                                 y3="0.027533"
                                 z3="1.040028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.123517"
                                 y3="-0.634536"
                                 z3="-2.709338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.902775"
                                 y3="0.332497"
                                 z3="-0.571539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.430746"
                                 y3="3.381863"
                                 z3="0.598279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.675621"
                                 y3="-1.774307"
                                 z3="-1.091703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.835698"
                                 y3="-2.176514"
                                 z3="0.101548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.662248"
                                 y3="-1.473189"
                                 z3="1.735742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.292849"
                                 y3="1.523386"
                                 z3="1.350975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.667308"
                                 y3="0.983896"
                                 z3="1.839573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.144194"
                                 y3="-1.357413"
                                 z3="1.13052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.649234"
                                 y3="0.208089"
                                 z3="0.447871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.661587"
                                 y3="-1.255002"
                                 z3="-1.783109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.226788"
                                 y3="1.673271"
                                 z3="-0.464332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.386604"
                                 y3="2.249665"
                                 z3="-0.915065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.094536"
                                 y3="-0.615283"
                                 z3="-1.892315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.608837"
                                 y3="-2.188801"
                                 z3="-1.24211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.659931"
                                 y3="0.390404"
                                 z3="1.834227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.45635"
                                 y3="0.341501"
                                 z3="-3.09045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.974097"
                                 y3="-1.326491"
                                 z3="-2.790393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.348412"
                                 y3="-0.998596"
                                 z3="-3.396081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.450569"
                                 y3="0.665684"
                                 z3="0.319597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.471043"
                                 y3="-0.503797"
                                 z3="-1.005048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.937639"
                                 y3="1.158869"
                                 z3="-1.297256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.827857"
                                 y3="0.062393"
                                 z3="3.240318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a38" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                        </bondArray>
                        <formula concise="C15H19N3O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">238.1799999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H19N3O/c1-12-9-14(15(19)10-13(12)2)11-18(7-3-5-16)8-4-6-17/h9-10,19H,3-4,7-8,11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,13,14,18,19,7,8,9,15,5,11,12,6,10,3,4,2,1/E:(3,4)(5,6)(7,8)(16,17)/CRV:5.2,6.2,9.3,10.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:38ONN1N1CC3CCC3C3C3C3CCC3CCC2C2HHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s2;s2;s6;s1s6;s9;s11;s7;s8;s10s12;s11;s12;s3s13;s4s14;s5;s5;s7;s7;s8;s8;s9;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 3.598901 0.000000 5.066233 4.843333 0.000000 8.083791 4.847731 8.865683 0.000000 2.785066 1.501949 5.665420 5.557275 0.000000 2.363103 2.463554 5.380652 6.880377 1.504981 0.000000 3.279899 1.496687 3.479709 5.873369 2.487513 2.976207 0.000000 4.732142 1.495724 5.809795 3.478878 2.474469 3.790674 2.485616 0.000000 3.635549 3.196830 5.898341 7.204925 2.535034 1.398817 3.865653 4.478483 0.000000 1.380508 3.427201 5.110560 8.056811 2.535441 1.408146 3.384531 4.775839 2.399202 0.000000 4.163777 4.465386 6.175200 8.566867 3.830073 2.445456 4.860930 5.822752 1.401904 2.784469 0.000000 3.694229 5.065611 5.955611 9.534481 4.341432 2.836559 5.125861 6.506257 2.434763 2.416225 1.413921 0.000000 3.996686 2.441781 2.606571 6.691915 3.420133 3.333546 1.545028 3.576942 3.758064 3.694462 4.449494 4.741603 0.000000 5.852567 2.451651 6.856734 2.606853 3.203848 4.372263 3.719287 1.544830 4.638495 5.610715 5.992841 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4790474 0.2103280 0.1782029</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-11.4705 -3.3107 -6.8375</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-5.8942 -15.8286 21.7228 -11.4705 -3.3107 -6.8375</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">276.6520 -129.1656 29.0630 14.6600 106.0802 58.3081 23.4516 -5.4743 -34.5543 21.9012</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7075.3612 -2598.4323 -1099.4533 -945.5437 -313.5719 -376.6793 -457.8828 69.9927 -245.9286 -1476.0077 -1088.2236 -571.7474 -177.7008 -44.7814 -110.6867</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="1.282714"
                                 y3="-0.279426"
                                 z3="2.714279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.580639"
                                 y3="-0.147041"
                                 z3="0.345589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.40841"
                                 y3="4.580399"
                                 z3="1.153098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-5.698787"
                                 y3="-2.271834"
                                 z3="-1.34433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.591583"
                                 y3="-1.19075"
                                 z3="0.748767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.841029"
                                 y3="-0.814815"
                                 z3="0.399198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.389029"
                                 y3="1.164401"
                                 z3="1.004137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-2.965227"
                                 y3="-0.642395"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.311676"
                                 y3="-0.890917"
                                 z3="-0.933739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="1.756401"
                                 y3="-0.375148"
                                 z3="1.385944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.63425"
                                 y3="-0.558381"
                                 z3="-1.307577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="3.541771"
                                 y3="-0.12369"
                                 z3="-0.291979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.836274"
                                 y3="2.21924"
                                 z3="-0.008548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.208315"
                                 y3="-1.34722"
                                 z3="-1.128818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.086989"
                                 y3="-0.03835"
                                 z3="1.043411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.079056"
                                 y3="-0.66767"
                                 z3="-2.755033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.974522"
                                 y3="0.241906"
                                 z3="-0.633106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.596318"
                                 y3="3.530655"
                                 z3="0.615931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.579229"
                                 y3="-1.866396"
                                 z3="-1.259954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.854825"
                                 y3="-2.121126"
                                 z3="0.211245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.661712"
                                 y3="-1.40634"
                                 z3="1.837542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.344381"
                                 y3="1.535684"
                                 z3="1.421909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.682907"
                                 y3="1.07317"
                                 z3="1.85099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.2302"
                                 y3="-1.351251"
                                 z3="1.062474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.659652"
                                 y3="0.212431"
                                 z3="0.319684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.607185"
                                 y3="-1.220025"
                                 z3="-1.708368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.106691"
                                 y3="1.836091"
                                 z3="-0.438413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.551084"
                                 y3="2.336022"
                                 z3="-0.844115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.004847"
                                 y3="-0.625386"
                                 z3="-1.940877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.496929"
                                 y3="-2.185088"
                                 z3="-1.254656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.781344"
                                 y3="0.299814"
                                 z3="1.824849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.426705"
                                 y3="0.305395"
                                 z3="-3.152907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.921702"
                                 y3="-1.37641"
                                 z3="-2.872256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.255486"
                                 y3="-1.017991"
                                 z3="-3.400047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.533832"
                                 y3="0.565558"
                                 z3="0.260822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.515181"
                                 y3="-0.615207"
                                 z3="-1.078668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.017388"
                                 y3="1.06282"
                                 z3="-1.374184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.00002"
                                 y3="0.02877"
                                 z3="3.321144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a38" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                        </bondArray>
                        <formula concise="C15H19N3O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">238.1799999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H19N3O/c1-12-9-14(15(19)10-13(12)2)11-18(7-3-5-16)8-4-6-17/h9-10,19H,3-4,7-8,11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,13,14,18,19,7,8,9,15,5,11,12,6,10,3,4,2,1/E:(3,4)(5,6)(7,8)(16,17)/CRV:5.2,6.2,9.3,10.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:38ONN1N1CC3CCC3C3C3C3CCC3CCC2C2HHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s2;s2;s6;s1s6;s9;s11;s7;s8;s10s12;s11;s12;s3s13;s4s14;s5;s5;s7;s7;s8;s8;s9;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 3.718468 0.000000 5.377274 4.937091 0.000000 8.317654 4.932517 9.009902 0.000000 2.864741 1.493356 5.788194 5.624351 0.000000 2.416884 2.512623 5.589078 6.923294 1.521810 0.000000 3.485316 1.479959 3.557083 5.991413 2.499574 3.042434 0.000000 4.927694 1.474080 5.885788 3.556430 2.488033 3.813345 2.515490 0.000000 3.699027 3.248925 6.103186 7.156963 2.557953 1.415635 3.908133 4.442886 0.000000 1.413512 3.502885 5.412769 8.162821 2.565976 1.415938 3.522743 4.865253 2.417587 0.000000 4.252034 4.546147 6.459084 8.507455 3.877427 2.488871 4.949624 5.810906 1.414050 2.838882 0.000000 3.763666 5.161988 6.310359 9.545150 4.393904 2.872174 5.258506 6.549555 2.444139 2.462967 1.429681 0.000000 4.259956 2.505748 2.666001 6.752636 3.501632 3.490715 1.563251 3.575591 3.891367 3.923955 4.631111 4.973624 0.000000 6.006573 2.502726 6.941417 2.665298 3.224452 4.360674 3.763979 1.561651 4.547151 5.649545 5.898287 6.910932 4.427326 0.000000 2.470896 4.720754 5.793331 9.374414 3.866101 2.462162 4.634964 6.134678 2.790650 1.414647 2.450010 1.413286 4.647077 6.786941 0.000000 5.769831 5.621180 7.414724 9.034045 5.101354 3.870347 6.119773 6.747176 2.547662 4.356911 1.518198 2.564498 5.586343 6.529731 3.850231 0.000000 5.010611 6.639221 7.140659 10.988369 5.911311 4.389541 6.635234 8.036778 3.845791 3.848847 2.563638 1.517499 6.169706 8.350441 2.540085 2.987088 0.000000 4.738200 3.816728 1.194077 7.971618 4.723275 4.582144 2.525519 4.812991 5.058874 4.624230 5.554878 5.594847 1.472196 5.801753 5.146580 6.519026 6.588643 0.000000 7.257780 3.811233 8.048584 1.193696 4.515836 5.765224 4.948658 2.522528 5.980028 7.026009 7.331265 8.362095 5.680506 1.471783 8.210855 7.894399 9.803674 6.964961 0.000000 3.771751 2.107574 6.782094 5.089843 1.106266 2.148883 3.421803 2.577106 2.741921 3.353633 4.113713 4.855207 4.345967 2.816668 4.535234 5.136804 6.346505 5.672144 4.012543 0.000000 2.412343 2.157819 6.031059 6.020425 1.112128 2.162629 2.798619 2.903652 3.440918 2.667315 4.634023 4.883577 4.072266 3.909984 4.068759 5.969147 6.370867 5.086308 5.015283 1.786911 0.000000 4.256837 2.138534 3.618083 5.779387 3.310417 4.088718 1.106834 2.553125 4.980383 4.524266 6.051609 6.351198 2.188114 3.945088 5.667506 7.191333 7.711244 2.772225 4.874534 4.129981 3.414620 0.000000 2.537410 2.135666 3.586510 6.823356 2.519637 2.827467 1.106387 3.276677 3.948508 2.874738 4.862308 4.885969 2.189721 4.595131 4.012453 6.196639 6.234439 2.751744 5.787949 3.594697 2.479638 1.777224 0.000000 4.923785 2.164509 6.569260 3.568487 2.662043 4.159640 3.117984 1.115181 4.982511 5.091522 6.374760 7.014346 4.430167 2.191405 6.452205 7.405900 8.528224 5.565046 2.734762 2.638125 2.683448 3.041096 3.603926 0.000000 5.513890 2.110021 5.508565 3.619198 3.400893 4.617108 2.555475 1.103983 5.244287 5.551197 6.546399 7.235164 3.479436 2.175862 6.789981 7.459132 8.686635 4.525747 2.768105 3.650247 3.729873 2.166987 3.456411 1.783611 0.000000 4.571748 3.186943 6.547086 6.403445 2.734120 2.158869 4.126505 4.111574 1.097575 3.407240 2.169655 3.438009 4.098964 3.861359 3.888197 2.740575 4.729383 5.423997 5.245737 2.575727 3.770715 5.109237 4.426298 4.735009 4.936681 0.000000 3.974658 2.719292 3.213948 7.169332 3.325470 2.875438 2.183871 4.005545 3.022235 3.307476 3.588523 3.957519 1.104885 4.647514 3.819883 4.524433 5.125925 2.115989 6.028365 4.123849 4.035315 3.091730 2.539070 4.852489 4.170890 3.347107 0.000000 5.247204 2.753520 3.214310 6.219807 3.986983 4.146783 2.194309 3.471798 4.314691 4.823180 5.109735 5.682623 1.105786 4.048919 5.541852 5.840545 6.856630 2.114346 5.196432 4.633005 4.689088 2.530756 3.100342 4.477779 3.210939 4.248591 1.778410 0.000000 6.338245 2.735893 6.588957 3.213095 3.657548 4.505841 3.806220 2.184667 4.440406 5.813763 5.674943 6.769695 4.065525 1.105388 6.808895 6.138282 8.132207 5.441595 2.117177 3.389906 4.514047 4.051514 4.759701 3.098029 2.498168 3.668028 4.242397 3.476529 0.000000 5.802560 2.748456 7.478703 3.204288 2.938155 3.969238 4.189113 2.200743 4.035262 5.323483 5.383120 6.453062 4.869154 1.106313 6.408568 5.970368 7.880305 6.307229 2.106553 2.202150 3.679152 4.586002 4.853037 2.569448 3.094927 3.282183 4.859524 4.637198 1.778075 0.000000 2.714730 5.580210 6.027329 10.321335 4.743652 3.452583 5.306019 6.993216 3.889332 2.179130 3.444476 2.172030 5.326156 7.764805 1.098694 4.733344 2.732868 5.573485 9.171022 5.473457 4.759398 6.262127 4.530817 7.243548 7.592205 4.986865 4.581001 6.301135 7.815950 7.421240 0.000000 6.273961 6.125167 7.178123 9.653377 5.797254 4.534098 6.419517 7.299984 3.290778 4.884079 2.186170 2.895214 5.632298 7.131028 4.224057 1.107258 2.957899 6.386795 8.508521 5.961294 6.674562 7.466457 6.520535 8.051603 7.892021 3.516148 4.553460 5.850842 6.610615 6.700396 4.990376 0.000000 6.275110 6.491658 8.392670 9.782135 5.789302 4.528614 7.048830 7.594449 3.287216 4.880914 2.185160 2.893351 6.615728 7.340134 4.221326 1.107297 2.956547 7.527233 8.666339 5.733916 6.571969 8.135351 7.036470 8.162869 8.377937 3.516407 5.549600 6.917145 7.029124 6.668539 4.989210 1.775459 0.000000 6.235123 5.431777 7.692167 8.310749 5.034710 4.059093 6.119000 6.377410 2.643785 4.854694 2.175577 3.480573 5.616129 5.926212 4.625518 1.103194 4.078782 6.704554 7.212011 4.892072 6.007761 7.136616 6.370282 7.079400 7.095012 2.370547 4.640515 5.680859 5.473063 5.343245 5.600392 1.784428 1.784182 0.000000 4.980508 7.150572 7.226711 11.696113 6.390886 4.893565 6.988357 8.584490 4.623299 4.052137 3.482914 2.179211 6.586765 9.056210 2.638976 4.079480 1.103035 6.818844 10.511953 6.930777 6.690231 8.022188 6.436936 9.006945 9.200452 5.598024 5.617565 7.385896 8.898026 8.622984 2.363898 4.020101 4.023230 5.163056 0.000000 5.693240 7.252472 8.189263 11.338786 6.400261 4.906284 7.427866 8.582880 4.215029 4.501152 2.890569 2.180554 7.037061 8.754298 3.275988 2.957644 1.107014 7.576955 10.173271 6.671480 6.876349 8.523610 7.060439 9.033711 9.317614 4.985053 5.972482 7.661388 8.563550 8.166358 3.503408 3.084105 2.517054 4.022021 1.785718 0.000000 5.697802 6.924979 6.942607 11.223067 6.406720 4.910434 6.834391 8.321440 4.212289 4.507782 2.883067 2.180921 6.121080 8.575003 3.283866 2.942528 1.106767 6.447050 10.034361 6.865419 6.975966 7.889066 6.549443 8.932399 8.881631 4.977243 5.058513 6.711694 8.217507 8.187072 3.513373 2.503562 3.065060 4.007743 1.785280 1.775078 0.000000 0.988836 4.658965 5.587333 9.291451 3.849774 3.254637 4.259558 5.880210 4.407229 1.991857 4.708720 3.931272 4.891786 6.987293 2.524692 6.210416 4.952694 5.130531 8.237999 4.737474 3.368299 4.975108 3.232680 5.861847 6.408930 5.366141 4.580979 5.939961 7.291466 6.786875 2.342110 6.635155 6.635178 6.807009 4.705480 5.668280 5.676254 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4372882 0.2082651 0.1737919</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= 220 220 220 220 221 MxSgAt= 38 MxSgA2= 38.</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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= 11628 NPrTT= 59109 LenC2= 10344 LenP2D= 33049.</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= 228 RedAO= T EigKep= 3.87D-04 NBF= 228</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228</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= 219 219 219 220 220 MxSgAt= 38 MxSgA2= 38.</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">-820.987327384072</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.047851600896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.060524216824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.201476883945</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.153625283050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.631844141781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.569632742164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.255626654214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.623782512433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.309853052276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.054226398062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.310284479135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000431426858</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.310349808912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000065329777</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.310361807192</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011998280</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.310397338617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035531426</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.310396121877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001216740</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.310397921489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001799612</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.310397937474</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015985</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.310398007739</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000070265</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.310398015522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.310398015771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000249</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.310398015788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.310398015762</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000026</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">-821.310398016</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">8.178307063573e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.638643175032e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.635520719085e+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=346956365.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      177314 IEndB=      177314 NGot=   939524096 MDV=   598572112</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   598572112 LenY=   598519687</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=  26106 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">2.25036073e+00 -8.50683074e-01 -3.39981063e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="38">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="38">8 7 7 7 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">-0.005713083 0.002397718 0.026018988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015109300 -0.003004876 0.019488350</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016500257 0.074549931 0.038824350</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.081893694 -0.025616937 -0.001209227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004005155 -0.004756242 -0.001833953</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000204564 -0.004616127 0.003469897</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005874635 -0.001606339 -0.000069267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004221070 0.006059884 -0.005043096</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001234780 -0.001128490 -0.000870796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001572588 -0.002687175 -0.005539545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003090270 -0.001317741 -0.005581830</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002589117 0.001624092 0.003979396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003376867 -0.005483125 -0.011849498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009761849 0.001076685 -0.007747093</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002670580 -0.001683613 -0.004152950</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003741971 -0.000436703 -0.008688803</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009960252 0.002812139 -0.002769116</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012045623 -0.059606129 -0.036542013</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.069596631 0.018573151 -0.003239329</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000602939 0.004753756 0.000335932</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001941898 0.002847750 -0.002650834</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001471254 -0.002538443 -0.003071084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003331904 -0.000830525 -0.005244045</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001165124 -0.001457508 0.001003310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004783814 -0.003693428 -0.002675587</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001799439 -0.001277830 -0.002413844</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006443549 0.003268473 0.005411268</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001404460 0.000278164 0.005856720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002772871 -0.002667314 0.006887006</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004451713 0.002630070 0.002570299</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004881292 0.002736788 0.005515634</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003335949 0.003716153 -0.002674629</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005102096 -0.001950276 -0.001708343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003747805 -0.001356794 -0.000640671</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000043363 0.000737001 0.003903857</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002805115 -0.002548968 -0.003145248</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001210189 0.002417968 -0.003935780</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000808557 -0.000215138 0.000031574</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.081893694</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015593125</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-821.324509117358</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.324542636450</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033519092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.324593349153</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000050712703</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.324586204281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007144872</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.324594389063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008184782</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.324594625634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000236570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.324594650012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024378</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.324594660208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010196</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.324594660711</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000503</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.324594660816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.324594660874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000058</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">-821.324594661</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.170447800902e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.595762808213e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.614497088997e+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=346956365.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      177314 IEndB=      177314 NGot=   939524096 MDV=   598572112</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   598572112 LenY=   598519687</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=  26106 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="228">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="228">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="228">-18.806095 -14.017229 -14.010618 -14.009549 -9.977604 -9.952831 -9.951637 -9.950554 -9.946359 -9.943080 -9.939318 -9.938515 -9.929022 -9.921830 -9.920744 -9.917637 -9.913975 -9.904467 -9.901724 -0.982115 -0.859684 -0.839392 -0.832990 -0.794102 -0.739096 -0.730439 -0.708977 -0.702943 -0.661779 -0.632440 -0.616310 -0.612934 -0.566605 -0.548140 -0.522451 -0.493744 -0.479595 -0.468335 -0.457366 -0.450648 -0.445362 -0.423778 -0.408619 -0.403848 -0.397739 -0.395638 -0.391360 -0.374454 -0.367470 -0.366497 -0.364336 -0.357253 -0.352723 -0.346630 -0.340382 -0.335478 -0.329460 -0.314047 -0.304805 -0.302718 -0.298807 -0.293850 -0.291524 -0.289439 -0.285747 -0.281603 -0.231133 -0.203181 -0.181421 -0.052048 -0.035294 -0.020666 -0.013471 -0.010365 -0.006488 0.018489 0.055726 0.064985 0.069307 0.072118 0.075350 0.084146 0.092378 0.102338 0.107568 0.109903 0.120536 0.124244 0.131038 0.132936 0.135113 0.139586 0.144903 0.152345 0.154290 0.161225 0.164200 0.168125 0.172035 0.180596 0.186687 0.193269 0.199031 0.204453 0.210860 0.213465 0.221797 0.230403 0.232959 0.234058 0.252732 0.262529 0.265971 0.271971 0.277136 0.280293 0.282957 0.298814 0.305982 0.313281 0.328594 0.330834 0.340383 0.345920 0.348380 0.350156 0.359408 0.362715 0.372280 0.378822 0.380574 0.383107 0.394214 0.399156 0.402420 0.410008 0.416622 0.418415 0.435005 0.435853 0.448398 0.457493 0.458847 0.468778 0.477451 0.478777 0.501081 0.509638 0.523752 0.529768 0.540901 0.562458 0.574807 0.584117 0.604660 0.623020 0.625315 0.634082 0.636323 0.650439 0.699309 0.708436 0.719346 0.740267 0.747235 0.767608 0.784548 0.805942 0.839593 0.839986 0.849321 0.857541 0.865068 0.878653 0.886830 0.914306 0.918664 0.941943 0.952982 0.977272 0.991340 0.997714 1.020096 1.034891 1.050860 1.064957 1.066177 1.091201 1.098736 1.109579 1.142431 1.149220 1.159572 1.161818 1.185507 1.186572 1.214822 1.229966 1.263132 1.276387 1.297575 1.299740 1.309485 1.356160 1.401226 1.419265 1.455595 1.551707 1.734905 22.309465 22.418226 22.452167 22.520877 22.547627 22.593527 22.600780 22.612409 22.621387 22.635208 22.654326 22.658185 22.696518 22.699626 22.802396 31.477197 31.485743 31.526729 41.515917</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4272.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-10T00:23:16.000+01:00</scalar>
               </property>
               <property>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">O N N N 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>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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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">10  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">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</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">11  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  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>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <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>
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                           <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>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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>
                        </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="228">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="228">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  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="228">1.13229 0.85946 0.94510 0.90363 1.16919 1.29507 0.99265 0.39918 0.50939 0.24541 1.15929 0.83105 0.81863 0.73450 0.91237 0.90758 1.21541 0.06561 0.05700 0.40297 1.16043 0.82964 0.95259 0.74495 0.83259 1.01136 0.86735 0.22628 0.17747 0.22150 1.16044 0.82962 0.95384 0.74781 1.03576 0.85332 0.81890 0.17045 0.21771 0.22792 1.17429 0.81411 0.72668 0.72150 0.83869 0.85425 0.95327 0.06608 0.13302 0.27097 1.17432 0.81391 0.74861 0.40105 0.88785 0.81399 0.90711 -0.14800 0.20571 -0.18178 1.17434 0.81421 0.73254 0.65597 0.95379 0.79344 0.87935 0.22563 0.02500 0.13612 1.17436 0.81424 0.73538 0.63746 0.81405 0.93156 0.87614 0.06911 0.18629 0.12198 1.17439 0.81390 0.74991 0.57159 0.91451 0.78036 0.91872 0.19190 0.25481 0.21636 1.17444 0.81385 0.76859 0.37248 0.93478 0.83076 0.76591 0.02177 0.18697 0.00664 1.17437 0.81394 0.75080 0.40910 0.90135 0.79436 0.89097 -0.12099 0.16891 -0.11990 1.17442 0.81392 0.75594 0.41598 0.88933 0.77368 0.90817 -0.11254 0.15889 -0.16602 1.17428 0.81414 0.73259 0.63322 0.94972 0.82974 0.90510 0.18805 0.05176 0.13148 1.17427 0.81418 0.73153 0.62865 0.84368 0.93186 0.91090 0.09588 0.16228 0.11925 1.17431 0.81402 0.74140 0.55708 0.89478 0.82509 0.92186 0.20127 0.27867 0.20811 1.17419 0.81430 0.72218 0.73621 0.93208 0.92239 0.87679 0.24503 0.23029 0.16597 1.17419 0.81430 0.72278 0.73562 0.87656 0.92062 0.93576 0.16079 0.22417 0.24618 1.17469 0.81381 0.78900 0.34313 0.77552 0.91107 0.80814 0.21865 0.13272 0.19118 1.17467 0.81382 0.78752 0.34075 0.92509 0.79486 0.77897 0.11851 0.20648 0.21431 0.51687 0.27578 0.51101 0.23061 0.51524 0.26149 0.51192 0.21489 0.51215 0.27350 0.51541 0.25233 0.51640 0.24221 0.50270 0.22011 0.50466 0.24889 0.50303 0.23750 0.50621 0.24722 0.51398 0.26061 0.50814 0.26556 0.50808 0.26535 0.51201 0.25597 0.51209 0.25707 0.50737 0.26310 0.50744 0.26227 0.48279 0.15591</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="38">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">O N N N 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="38">-0.451372 -0.104402 -0.024162 -0.015790 -0.552867 0.377246 -0.390403 -0.360586 -0.586447 0.123809 0.337089 0.388236 -0.410088 -0.412479 -0.616598 -0.819438 -0.810973 -0.157912 -0.154982 0.207356 0.258381 0.223270 0.273187 0.214348 0.232261 0.241384 0.277193 0.246448 0.259469 0.246568 0.225412 0.226299 0.226565 0.232014 0.230845 0.229535 0.230286 0.361298</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">2.28897289e+00 -8.17141787e-01 -1.14763043e-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">5.8180 -2.0770 -0.2917</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.1845</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-129.6359 -144.8250 -106.0261</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-11.4752 -4.3422 -8.0199</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.8069 -17.9960 20.8029 -11.4752 -4.3422 -8.0199</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">268.6196 -138.7657 26.7162 25.2931 108.4347 67.0256 31.5345 -4.3025 -35.2850 29.5351</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6950.0957 -2852.7072 -1206.0824 -913.8000 -394.4187 -316.3891 -518.6199 33.2347 -282.0953 -1536.4691 -1120.9753 -627.5976 -219.6459 -62.9846 -106.8679</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">-821.3245947</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.031E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.973E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-2.0868503,-13.3796119,15.4664622,-8.531565,-3.2283098,-5.9626327</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H19N3O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">2.2889729 -0.8171418 -0.114763</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="1.28271374"
                        y3="-0.27942554"
                        z3="2.71427933">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000047720 0.000014565 0.000037610</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000059619 0.000032620 -0.000063767</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000007453 -0.000034031 -0.000027005</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000054706 -0.000007287 0.000014124</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000015723 0.000000504 0.000029579</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000012225 0.000010898 0.000018061</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000021124 -0.000075106 -0.000034515</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000107455 -0.000005725 0.000053891</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000009426 0.000009541 -0.000017101</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000017649 -0.000030038 -0.000056190</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000029092 -0.000001524 0.000000059</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000009676 -0.000003195 0.000027239</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000004253 -0.000074259 -0.000041113</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000070486 0.000010024 0.000036089</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000002044 -0.000003656 0.000005555</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000035020 0.000095937 0.000040136</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000090093 0.000027598 -0.000012075</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000003083 -0.000004892 0.000011845</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000001225 0.000016193 -0.000011099</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000013861 -0.000012998 0.000006132</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000005690 0.000004158 0.000026218</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000022646 -0.000004991 0.000015248</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000017378 0.000028699 -0.000007724</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000005270 0.000003534 0.000007834</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000006178 0.000024697 0.000017288</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000008099 0.000010130 0.000016936</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000027406 0.000001994 0.000000247</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000022525 -0.000010331 0.000000898</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000000872 -0.000002466 -0.000014254</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000007989 -0.000007922 -0.000001063</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000005549 0.000015417 0.000001418</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000011365 0.000000531 0.000015805</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000016968 -0.000004404 -0.000022992</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000006207 -0.000001840 -0.000001082</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000008383 -0.000022058 -0.000005592</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000029180 -0.000001751 0.000005906</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.58063858"
                        y3="-0.14704066"
                        z3="0.3455892"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.40841047"
                        y3="4.58039865"
                        z3="1.15309785"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-5.69878742"
                        y3="-2.27183411"
                        z3="-1.34433004"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.59158347"
                        y3="-1.19075014"
                        z3="0.74876662"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.84102941"
                        y3="-0.81481461"
                        z3="0.39919831"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.38902858"
                        y3="1.16440138"
                        z3="1.0041367"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.96522718"
                        y3="-0.64239496"
                        z3="0.24336412"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.31167616"
                        y3="-0.89091651"
                        z3="-0.93373904"/>
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                        id="a10"
                        x3="1.7564011"
                        y3="-0.37514838"
                        z3="1.38594448"/>
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                        id="a11"
                        x3="2.63425045"
                        y3="-0.5583814"
                        z3="-1.3075769"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.54177107"
                        y3="-0.12369031"
                        z3="-0.29197939"/>
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                        id="a13"
                        x3="-0.836274"
                        y3="2.21923957"
                        z3="-0.00854843"/>
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                        id="a14"
                        x3="-3.2083146"
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                        z3="-1.12881836"/>
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                        id="a15"
                        x3="3.08698919"
                        y3="-0.03835006"
                        z3="1.04341109"/>
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                        id="a16"
                        x3="3.07905607"
                        y3="-0.66767011"
                        z3="-2.75503272"/>
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                        z3="-0.63310599"/>
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                        id="a18"
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                        id="a22"
                        x3="-2.34438058"
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                        z3="1.42190856"/>
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                        x3="-0.68290671"
                        y3="1.07317036"
                        z3="1.85098978"/>
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                        id="a24"
                        x3="-3.23020006"
                        y3="-1.35125124"
                        z3="1.06247409"/>
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                        id="a25"
                        x3="-3.65965179"
                        y3="0.21243149"
                        z3="0.3196841"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.60718475"
                        y3="-1.22002506"
                        z3="-1.70836829"/>
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                        id="a27"
                        x3="0.10669136"
                        y3="1.83609065"
                        z3="-0.4384128"/>
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                        id="a28"
                        x3="-1.55108357"
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                        z3="-0.84411535"/>
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                        id="a29"
                        x3="-3.00484675"
                        y3="-0.62538595"
                        z3="-1.94087712"/>
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                        id="a30"
                        x3="-2.49692888"
                        y3="-2.18508826"
                        z3="-1.2546564"/>
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                        id="a31"
                        x3="3.78134413"
                        y3="0.29981413"
                        z3="1.82484888"/>
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                        id="a32"
                        x3="3.42670541"
                        y3="0.30539499"
                        z3="-3.15290715"/>
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                        id="a33"
                        x3="3.92170207"
                        y3="-1.37641023"
                        z3="-2.87225569"/>
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                        id="a34"
                        x3="2.25548566"
                        y3="-1.01799095"
                        z3="-3.40004732"/>
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                        id="a35"
                        x3="5.53383208"
                        y3="0.56555846"
                        z3="0.26082168"/>
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                        id="a36"
                        x3="5.51518102"
                        y3="-0.61520663"
                        z3="-1.07866819"/>
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                        id="a37"
                        x3="5.01738785"
                        y3="1.0628201"
                        z3="-1.37418365"/>
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                        id="a38"
                        x3="2.00002043"
                        y3="0.02876964"
                        z3="3.32114361"/>
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               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a38" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">238.1799999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H19N3O/c1-12-9-14(15(19)10-13(12)2)11-18(7-3-5-16)8-4-6-17/h9-10,19H,3-4,7-8,11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,13,14,18,19,7,8,9,15,5,11,12,6,10,3,4,2,1/E:(3,4)(5,6)(7,8)(16,17)/CRV:5.2,6.2,9.3,10.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:38ONN1N1CC3CCC3C3C3C3CCC3CCC2C2HHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s2;s2;s6;s1s6;s9;s11;s7;s8;s10s12;s11;s12;s3s13;s4s14;s5;s5;s7;s7;s8;s8;s9;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s1;/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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000250924</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">108</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H19N3O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
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                        id="a1"
                        x3="1.28271"
                        y3="-0.27943"
                        z3="2.71428"/>
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                        id="a2"
                        x3="-1.58064"
                        y3="-0.14704"
                        z3="0.34559"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.40841"
                        y3="4.5804"
                        z3="1.1531"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-5.69879"
                        y3="-2.27183"
                        z3="-1.34433"/>
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                        id="a5"
                        x3="-0.59158"
                        y3="-1.19075"
                        z3="0.74877"/>
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                        id="a6"
                        x3="0.84103"
                        y3="-0.81482"
                        z3="0.3992"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.38903"
                        y3="1.1644"
                        z3="1.00414"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.96523"
                        y3="-0.6424"
                        z3="0.24336"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.31168"
                        y3="-0.89092"
                        z3="-0.93374"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.7564"
                        y3="-0.37515"
                        z3="1.38594"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.63425"
                        y3="-0.55838"
                        z3="-1.30758"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.54177"
                        y3="-0.12369"
                        z3="-0.29198"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.83627"
                        y3="2.21924"
                        z3="-0.00855"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.20832"
                        y3="-1.34722"
                        z3="-1.12882"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.08699"
                        y3="-0.03835"
                        z3="1.04341"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.07906"
                        y3="-0.66767"
                        z3="-2.75503"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.97452"
                        y3="0.24191"
                        z3="-0.63311"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.59632"
                        y3="3.53066"
                        z3="0.61593"/>
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                        id="a19"
                        x3="-4.57923"
                        y3="-1.8664"
                        z3="-1.25995"/>
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                        id="a20"
                        x3="-0.85483"
                        y3="-2.12113"
                        z3="0.21125"/>
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                        id="a21"
                        x3="-0.66171"
                        y3="-1.40634"
                        z3="1.83754"/>
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                        id="a22"
                        x3="-2.34438"
                        y3="1.53568"
                        z3="1.42191"/>
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                        id="a23"
                        x3="-0.68291"
                        y3="1.07317"
                        z3="1.85099"/>
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                        id="a24"
                        x3="-3.2302"
                        y3="-1.35125"
                        z3="1.06247"/>
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                        id="a25"
                        x3="-3.65965"
                        y3="0.21243"
                        z3="0.31968"/>
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                        id="a26"
                        x3="0.60719"
                        y3="-1.22003"
                        z3="-1.70837"/>
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                        id="a27"
                        x3="0.10669"
                        y3="1.83609"
                        z3="-0.43841"/>
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                        id="a28"
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                        y3="2.33602"
                        z3="-0.84412"/>
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                        x3="-3.00485"
                        y3="-0.62539"
                        z3="-1.94088"/>
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                        id="a30"
                        x3="-2.49693"
                        y3="-2.18509"
                        z3="-1.25466"/>
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                        id="a31"
                        x3="3.78134"
                        y3="0.29981"
                        z3="1.82485"/>
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                        id="a32"
                        x3="3.42671"
                        y3="0.3054"
                        z3="-3.15291"/>
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                        id="a33"
                        x3="3.9217"
                        y3="-1.37641"
                        z3="-2.87226"/>
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                        id="a34"
                        x3="2.25549"
                        y3="-1.01799"
                        z3="-3.40005"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.53383"
                        y3="0.56556"
                        z3="0.26082"/>
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                        id="a36"
                        x3="5.51518"
                        y3="-0.61521"
                        z3="-1.07867"/>
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                        id="a37"
                        x3="5.01739"
                        y3="1.06282"
                        z3="-1.37418"/>
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                        id="a38"
                        x3="2.00002"
                        y3="0.02877"
                        z3="3.32114"/>
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               <bondArray>
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                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
               </bondArray>
               <formula concise="C15H19N3O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">238.1799999999999</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/C15H19N3O/c1-12-9-14(15(19)10-13(12)2)11-18(7-3-5-16)8-4-6-17/h9-10,19H,3-4,7-8,11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,13,14,18,19,7,8,9,15,5,11,12,6,10,3,4,2,1/E:(3,4)(5,6)(7,8)(16,17)/CRV:5.2,6.2,9.3,10.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:38ONN1N1CC3CCC3C3C3C3CCC3CCC2C2HHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s2;s2;s6;s1s6;s9;s11;s7;s8;s10s12;s11;s12;s3s13;s4s14;s5;s5;s7;s7;s8;s8;s9;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s1;/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-18180.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=000250924-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">000250924</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">16 14 14 14 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="38">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 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="38">0 2 2 2 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="38">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">0.000146 0.000055 0.115455 0.028000</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.689546e-05</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">1342.8963489617</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">228</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">532</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">228</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">69</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">69</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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="1.282714"
                                 y3="-0.279426"
                                 z3="2.714279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.580639"
                                 y3="-0.147041"
                                 z3="0.345589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.40841"
                                 y3="4.580399"
                                 z3="1.153098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-5.698787"
                                 y3="-2.271834"
                                 z3="-1.34433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.591583"
                                 y3="-1.19075"
                                 z3="0.748767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.841029"
                                 y3="-0.814815"
                                 z3="0.399198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.389029"
                                 y3="1.164401"
                                 z3="1.004137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.965227"
                                 y3="-0.642395"
                                 z3="0.243364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.311676"
                                 y3="-0.890917"
                                 z3="-0.933739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.756401"
                                 y3="-0.375148"
                                 z3="1.385944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.63425"
                                 y3="-0.558381"
                                 z3="-1.307577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.541771"
                                 y3="-0.12369"
                                 z3="-0.291979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.836274"
                                 y3="2.21924"
                                 z3="-0.008548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.208315"
                                 y3="-1.34722"
                                 z3="-1.128818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.086989"
                                 y3="-0.03835"
                                 z3="1.043411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.079056"
                                 y3="-0.66767"
                                 z3="-2.755033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.974522"
                                 y3="0.241906"
                                 z3="-0.633106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.596318"
                                 y3="3.530655"
                                 z3="0.615931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.579229"
                                 y3="-1.866396"
                                 z3="-1.259954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.854825"
                                 y3="-2.121126"
                                 z3="0.211245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.661712"
                                 y3="-1.40634"
                                 z3="1.837542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.344381"
                                 y3="1.535684"
                                 z3="1.421909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.682907"
                                 y3="1.07317"
                                 z3="1.85099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.2302"
                                 y3="-1.351251"
                                 z3="1.062474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.659652"
                                 y3="0.212431"
                                 z3="0.319684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.607185"
                                 y3="-1.220025"
                                 z3="-1.708368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.106691"
                                 y3="1.836091"
                                 z3="-0.438413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.551084"
                                 y3="2.336022"
                                 z3="-0.844115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.004847"
                                 y3="-0.625386"
                                 z3="-1.940877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.496929"
                                 y3="-2.185088"
                                 z3="-1.254656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.781344"
                                 y3="0.299814"
                                 z3="1.824849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.426705"
                                 y3="0.305395"
                                 z3="-3.152907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.921702"
                                 y3="-1.37641"
                                 z3="-2.872256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.255486"
                                 y3="-1.017991"
                                 z3="-3.400047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.533832"
                                 y3="0.565558"
                                 z3="0.260822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.515181"
                                 y3="-0.615207"
                                 z3="-1.078668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.017388"
                                 y3="1.06282"
                                 z3="-1.374184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.00002"
                                 y3="0.02877"
                                 z3="3.321144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a38" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                        </bondArray>
                        <formula concise="C15H19N3O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">238.1799999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H19N3O/c1-12-9-14(15(19)10-13(12)2)11-18(7-3-5-16)8-4-6-17/h9-10,19H,3-4,7-8,11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,13,14,18,19,7,8,9,15,5,11,12,6,10,3,4,2,1/E:(3,4)(5,6)(7,8)(16,17)/CRV:5.2,6.2,9.3,10.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:38ONN1N1CC3CCC3C3C3C3CCC3CCC2C2HHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s2;s2;s6;s1s6;s9;s11;s7;s8;s10s12;s11;s12;s3s13;s4s14;s5;s5;s7;s7;s8;s8;s9;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 3.718469 0.000000 5.377275 4.937092 0.000000 8.317653 4.932516 9.009902 0.000000 2.864740 1.493356 5.788195 5.624352 0.000000 2.416884 2.512623 5.589078 6.923293 1.521809 0.000000 3.485317 1.479959 3.557084 5.991412 2.499574 3.042434 0.000000 4.927694 1.474079 5.885789 3.556430 2.488034 3.813345 2.515490 0.000000 3.699026 3.248926 6.103186 7.156962 2.557953 1.415635 3.908133 4.442886 0.000000 1.413512 3.502886 5.412769 8.162821 2.565975 1.415938 3.522743 4.865252 2.417587 0.000000 4.252034 4.546146 6.459084 8.507454 3.877427 2.488871 4.949624 5.810905 1.414050 2.838882 0.000000 3.763666 5.161988 6.310359 9.545149 4.393903 2.872175 5.258506 6.549555 2.444139 2.462966 1.429682 0.000000 4.259956 2.505749 2.666001 6.752636 3.501633 3.490715 1.563251 3.575592 3.891368 3.923955 4.631111 4.973624 0.000000 6.006573 2.502725 6.941417 2.665297 3.224453 4.360674 3.763979 1.561651 4.547152 5.649545 5.898287 6.910932 4.427327 0.000000 2.470896 4.720754 5.793331 9.374413 3.866100 2.462163 4.634964 6.134677 2.790650 1.414647 2.450010 1.413286 4.647077 6.786941 0.000000 5.769831 5.621180 7.414724 9.034044 5.101355 3.870347 6.119773 6.747176 2.547662 4.356911 1.518198 2.564499 5.586344 6.529732 3.850232 0.000000 5.010611 6.639221 7.140658 10.988369 5.911311 4.389542 6.635235 8.036778 3.845791 3.848847 2.563639 1.517499 6.169706 8.350441 2.540085 2.987088 0.000000 4.738200 3.816729 1.194077 7.971618 4.723276 4.582145 2.525520 4.812991 5.058875 4.624230 5.554878 5.594847 1.472196 5.801753 5.146580 6.519026 6.588643 0.000000 7.257780 3.811232 8.048585 1.193696 4.515836 5.765224 4.948658 2.522528 5.980028 7.026009 7.331265 8.362095 5.680506 1.471783 8.210855 7.894399 9.803675 6.964961 0.000000 3.771752 2.107573 6.782095 5.089842 1.106267 2.148882 3.421804 2.577106 2.741921 3.353634 4.113713 4.855208 4.345967 2.816667 4.535235 5.136804 6.346506 5.672145 4.012543 0.000000 2.412342 2.157819 6.031059 6.020425 1.112128 2.162629 2.798618 2.903652 3.440918 2.667315 4.634023 4.883577 4.072266 3.909984 4.068759 5.969148 6.370867 5.086308 5.015284 1.786912 0.000000 4.256837 2.138535 3.618084 5.779387 3.310417 4.088719 1.106834 2.553125 4.980384 4.524266 6.051609 6.351198 2.188114 3.945089 5.667506 7.191334 7.711244 2.772225 4.874534 4.129981 3.414620 0.000000 2.537410 2.135666 3.586510 6.823355 2.519637 2.827467 1.106387 3.276677 3.948508 2.874738 4.862308 4.885969 2.189721 4.595131 4.012453 6.196639 6.234439 2.751745 5.787948 3.594697 2.479637 1.777224 0.000000 4.923785 2.164509 6.569260 3.568487 2.662043 4.159640 3.117983 1.115181 4.982511 5.091522 6.374759 7.014345 4.430167 2.191405 6.452205 7.405900 8.528224 5.565046 2.734762 2.638125 2.683448 3.041096 3.603925 0.000000 5.513891 2.110020 5.508566 3.619197 3.400893 4.617108 2.555475 1.103983 5.244287 5.551197 6.546398 7.235164 3.479437 2.175862 6.789981 7.459132 8.686636 4.525747 2.768104 3.650247 3.729874 2.166988 3.456412 1.783611 0.000000 4.571747 3.186943 6.547086 6.403445 2.734120 2.158868 4.126505 4.111574 1.097574 3.407240 2.169654 3.438009 4.098964 3.861359 3.888196 2.740575 4.729383 5.423997 5.245737 2.575727 3.770715 5.109238 4.426298 4.735009 4.936681 0.000000 3.974658 2.719293 3.213948 7.169331 3.325470 2.875439 2.183872 4.005545 3.022236 3.307476 3.588523 3.957519 1.104885 4.647515 3.819883 4.524434 5.125925 2.115989 6.028365 4.123850 4.035316 3.091730 2.539071 4.852489 4.170890 3.347107 0.000000 5.247204 2.753520 3.214310 6.219806 3.986983 4.146783 2.194309 3.471798 4.314691 4.823180 5.109734 5.682623 1.105786 4.048919 5.541851 5.840545 6.856630 2.114346 5.196432 4.633004 4.689087 2.530756 3.100342 4.477778 3.210938 4.248591 1.778410 0.000000 6.338245 2.735893 6.588958 3.213094 3.657549 4.505840 3.806220 2.184667 4.440406 5.813763 5.674943 6.769695 4.065526 1.105388 6.808895 6.138283 8.132207 5.441595 2.117178 3.389906 4.514047 4.051514 4.759701 3.098029 2.498168 3.668028 4.242397 3.476529 0.000000 5.802559 2.748455 7.478703 3.204288 2.938155 3.969237 4.189113 2.200743 4.035262 5.323483 5.383119 6.453062 4.869154 1.106313 6.408567 5.970368 7.880305 6.307229 2.106553 2.202150 3.679152 4.586002 4.853036 2.569448 3.094926 3.282183 4.859524 4.637198 1.778075 0.000000 2.714730 5.580211 6.027329 10.321335 4.743651 3.452583 5.306019 6.993216 3.889333 2.179130 3.444476 2.172029 5.326156 7.764805 1.098694 4.733345 2.732868 5.573486 9.171023 5.473457 4.759398 6.262128 4.530817 7.243548 7.592205 4.986865 4.581002 6.301135 7.815950 7.421240 0.000000 6.273961 6.125167 7.178123 9.653376 5.797254 4.534098 6.419517 7.299983 3.290778 4.884078 2.186169 2.895214 5.632298 7.131028 4.224056 1.107257 2.957899 6.386795 8.508521 5.961294 6.674562 7.466457 6.520535 8.051602 7.892020 3.516147 4.553460 5.850842 6.610615 6.700396 4.990376 0.000000 6.275110 6.491659 8.392671 9.782134 5.789302 4.528614 7.048830 7.594449 3.287216 4.880914 2.185160 2.893352 6.615728 7.340134 4.221327 1.107297 2.956547 7.527233 8.666339 5.733916 6.571969 8.135351 7.036471 8.162869 8.377937 3.516406 5.549600 6.917145 7.029124 6.668539 4.989211 1.775459 0.000000 6.235122 5.431777 7.692168 8.310749 5.034710 4.059092 6.119000 6.377410 2.643785 4.854693 2.175577 3.480573 5.616129 5.926212 4.625518 1.103193 4.078782 6.704554 7.212012 4.892072 6.007761 7.136616 6.370282 7.079400 7.095012 2.370547 4.640515 5.680860 5.473063 5.343245 5.600392 1.784428 1.784181 0.000000 4.980507 7.150572 7.226711 11.696112 6.390885 4.893565 6.988357 8.584489 4.623299 4.052137 3.482914 2.179211 6.586765 9.056211 2.638975 4.079480 1.103035 6.818845 10.511953 6.930777 6.690231 8.022188 6.436936 9.006945 9.200452 5.598023 5.617566 7.385896 8.898026 8.622984 2.363898 4.020101 4.023230 5.163055 0.000000 5.693239 7.252472 8.189263 11.338786 6.400261 4.906285 7.427866 8.582880 4.215030 4.501152 2.890569 2.180554 7.037061 8.754298 3.275988 2.957644 1.107014 7.576956 10.173271 6.671480 6.876349 8.523610 7.060440 9.033711 9.317614 4.985053 5.972483 7.661388 8.563550 8.166358 3.503408 3.084106 2.517054 4.022020 1.785718 0.000000 5.697802 6.924980 6.942608 11.223066 6.406719 4.910435 6.834392 8.321440 4.212289 4.507782 2.883067 2.180922 6.121081 8.575004 3.283867 2.942528 1.106767 6.447051 10.034362 6.865419 6.975967 7.889067 6.549444 8.932399 8.881631 4.977243 5.058514 6.711694 8.217508 8.187072 3.513374 2.503562 3.065060 4.007742 1.785281 1.775078 0.000000 0.988837 4.658965 5.587333 9.291451 3.849774 3.254637 4.259558 5.880210 4.407229 1.991858 4.708721 3.931272 4.891786 6.987293 2.524693 6.210417 4.952694 5.130531 8.237999 4.737474 3.368298 4.975108 3.232680 5.861847 6.408930 5.366141 4.580979 5.939961 7.291466 6.786874 2.342110 6.635155 6.635179 6.807010 4.705480 5.668281 5.676255 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H19N3O</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.236284"
                                 y3="0.997988"
                                 z3="2.523472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.662421"
                                 y3="0.289734"
                                 z3="0.304712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.227393"
                                 y3="4.512412"
                                 z3="-1.419377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-6.110512"
                                 y3="-1.777378"
                                 z3="-0.216108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.824707"
                                 y3="-0.520874"
                                 z3="1.238126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.633714"
                                 y3="-0.596599"
                                 z3="0.810133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.253904"
                                 y3="1.707601"
                                 z3="0.190481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.108009"
                                 y3="0.022141"
                                 z3="0.412309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.03763"
                                 y3="-1.425408"
                                 z3="-0.264087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.640466"
                                 y3="0.154654"
                                 z3="1.463547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.379962"
                                 y3="-1.534219"
                                 z3="-0.69518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.379298"
                                 y3="-0.770932"
                                 z3="-0.014952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.589122"
                                 y3="1.984282"
                                 z3="-1.197059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.504147"
                                 y3="-1.251287"
                                 z3="-0.400225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.992522"
                                 y3="0.064606"
                                 z3="1.057269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.749131"
                                 y3="-2.446957"
                                 z3="-1.850839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.836638"
                                 y3="-0.850954"
                                 z3="-0.430353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.134108"
                                 y3="3.377278"
                                 z3="-1.338076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.940838"
                                 y3="-1.55599"
                                 z3="-0.304202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.242964"
                                 y3="-1.544912"
                                 z3="1.253392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.885222"
                                 y3="-0.123097"
                                 z3="2.274919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.127305"
                                 y3="2.377124"
                                 z3="0.308767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.537917"
                                 y3="1.970261"
                                 z3="0.992019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.44433"
                                 y3="-0.106941"
                                 z3="1.467702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.664622"
                                 y3="0.881519"
                                 z3="-0.000523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.263616"
                                 y3="-2.003744"
                                 z3="-0.784759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.269825"
                                 y3="1.30028"
                                 z3="-1.320028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.309483"
                                 y3="1.750252"
                                 z3="-2.00271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.226419"
                                 y3="-1.098646"
                                 z3="-1.459211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.930112"
                                 y3="-2.124755"
                                 z3="-0.037644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.758117"
                                 y3="0.655586"
                                 z3="1.578552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.222112"
                                 y3="-1.887935"
                                 z3="-2.681383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.472355"
                                 y3="-3.226583"
                                 z3="-1.542237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.859146"
                                 y3="-2.958045"
                                 z3="-2.255502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.470837"
                                 y3="-0.193711"
                                 z3="0.188121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.22713"
                                 y3="-1.882682"
                                 z3="-0.337971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.973007"
                                 y3="-0.554564"
                                 z3="-1.48794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.013579"
                                 y3="1.469259"
                                 z3="2.912719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a38" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                        </bondArray>
                        <formula concise="C15H19N3O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">238.1799999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H19N3O/c1-12-9-14(15(19)10-13(12)2)11-18(7-3-5-16)8-4-6-17/h9-10,19H,3-4,7-8,11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,13,14,18,19,7,8,9,15,5,11,12,6,10,3,4,2,1/E:(3,4)(5,6)(7,8)(16,17)/CRV:5.2,6.2,9.3,10.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:38ONN1N1CC3CCC3C3C3C3CCC3CCC2C2HHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s2;s2;s6;s1s6;s9;s11;s7;s8;s10s12;s11;s12;s3s13;s4s14;s5;s5;s7;s7;s8;s8;s9;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4372882 0.2082651 0.1737919</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= 11628 NPrTT= 59109 LenC2= 10344 LenP2D= 33049.</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= 228 RedAO= T EigKep= 3.87D-04 NBF= 228</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228</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= 218 219 220 220 220 MxSgAt= 38 MxSgA2= 38.</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">-821.017405841502</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.054539243519</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.037133402017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.185386254796</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.130847011276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.769888921119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.415497333676</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.294554734931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.524665813812</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.323673563658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.029118828726</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.324353315160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000679751503</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.324458447227</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000105132067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.324472063916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013616689</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.324582358708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000110294792</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.324574877097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007481611</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.324583061472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008184375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.324583277864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000216392</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.324583320893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000043029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.324583329496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008603</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.324583329722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000226</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.324583329780</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.324583329768</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-821.324583330</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">8.170448410998e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.595763035565e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.614497262173e+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=346956745.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      177694 IEndB=      177694 NGot=   939524096 MDV=   598571732</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   598571732 LenY=   598519307</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=  26106 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=    38.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     39 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=11111111111111111111111111111111111111</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= 939523484 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=346790245.</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= 26106 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 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 0 Test12= 1.10D-14 1.00D-09 XBig12= 3.37D+02 9.60D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 114 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 1 Test12= 1.10D-14 1.00D-09 XBig12= 1.87D+02 4.17D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 2 Test12= 1.10D-14 1.00D-09 XBig12= 9.76D-01 1.24D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 3 Test12= 1.10D-14 1.00D-09 XBig12= 6.03D-04 2.18D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">67 vectors produced by pass 4 Test12= 1.10D-14 1.00D-09 XBig12= 5.87D-08 4.08D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 1.10D-14 1.00D-09 XBig12= 4.15D-12 1.64D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.10D-14 1.00D-09 XBig12= 1.25D-15 2.65D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 9.55D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 531 with 117 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 181.43 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">230.016 13.262 168.370 -10.978 19.873 145.916</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">380.756 36.601 296.927 -24.460 57.801 263.072</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">PT3143.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-10T00:36:31.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="69">-18.80609 -14.01723 -14.01062 -14.00954 -9.97760 -9.95283 -9.95164 -9.95055 -9.94636 -9.94307 -9.93931 -9.93851 -9.92902 -9.92183 -9.92074 -9.91764 -9.91398 -9.90447 -9.90172 -0.98211 -0.85968 -0.83939 -0.83299 -0.79410 -0.73909 -0.73044 -0.70897 -0.70294 -0.66178 -0.63244 -0.61631 -0.61293 -0.56660 -0.54814 -0.52245 -0.49374 -0.47959 -0.46833 -0.45736 -0.45065 -0.44536 -0.42378 -0.40862 -0.40384 -0.39774 -0.39564 -0.39136 -0.37445 -0.36747 -0.36649 -0.36434 -0.35725 -0.35272 -0.34663 -0.34038 -0.33548 -0.32946 -0.31405 -0.30480 -0.30272 -0.29881 -0.29385 -0.29152 -0.28944 -0.28575 -0.28160 -0.23113 -0.20318 -0.18142</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="159">-0.05205 -0.03529 -0.02066 -0.01347 -0.01036 -0.00649 0.01849 0.05572 0.06497 0.06930 0.07212 0.07534 0.08415 0.09237 0.10234 0.10757 0.10989 0.12054 0.12425 0.13104 0.13293 0.13512 0.13958 0.14490 0.15235 0.15430 0.16122 0.16421 0.16812 0.17203 0.18059 0.18669 0.19326 0.19902 0.20447 0.21085 0.21346 0.22180 0.23041 0.23297 0.23406 0.25272 0.26252 0.26597 0.27196 0.27715 0.28030 0.28295 0.29881 0.30599 0.31327 0.32858 0.33082 0.34039 0.34592 0.34841 0.35015 0.35941 0.36271 0.37228 0.37881 0.38059 0.38313 0.39421 0.39916 0.40243 0.40999 0.41663 0.41841 0.43500 0.43585 0.44839 0.45749 0.45884 0.46879 0.47744 0.47879 0.50107 0.50964 0.52376 0.52976 0.54089 0.56245 0.57479 0.58412 0.60467 0.62302 0.62532 0.63408 0.63631 0.65039 0.69931 0.70843 0.71934 0.74027 0.74726 0.76762 0.78457 0.80596 0.83959 0.83998 0.84931 0.85754 0.86505 0.87865 0.88683 0.91430 0.91866 0.94194 0.95297 0.97728 0.99134 0.99771 1.02009 1.03488 1.05087 1.06496 1.06617 1.09120 1.09873 1.10957 1.14243 1.14922 1.15958 1.16183 1.18550 1.18657 1.21483 1.22997 1.26313 1.27639 1.29758 1.29973 1.30949 1.35616 1.40124 1.41927 1.45560 1.55170 1.73490 22.30947 22.41823 22.45217 22.52088 22.54763 22.59353 22.60078 22.61241 22.62139 22.63521 22.65433 22.65819 22.69652 22.69963 22.80240 31.47720 31.48574 31.52673 41.51592</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="38">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="38">O N N N 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="38">-0.451361 -0.104377 -0.024138 -0.015782 -0.552772 0.377312 -0.390343 -0.360818 -0.586602 0.123771 0.337114 0.388126 -0.410175 -0.412303 -0.616514 -0.819431 -0.810924 -0.157960 -0.154998 0.207367 0.258333 0.223273 0.273164 0.214376 0.232309 0.241474 0.277228 0.246466 0.259424 0.246554 0.225397 0.226293 0.226552 0.232009 0.230836 0.229531 0.230291 0.361300</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">O N N N C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.090061 -0.104377 -0.024138 -0.015782 -0.087073 0.377312 0.106095 0.085867 -0.345129 0.123771 0.337114 0.388126 0.113519 0.093674 -0.391117 -0.134577 -0.120266 -0.157960 -0.154998</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">2.13664721e+00 -1.08054543e+00 4.33810620e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.30016109e+02 1.32623430e+01 1.68370474e+02 -1.09775767e+01 1.98730747e+01 1.45916033e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-7.6642 -0.0010 -0.0010 -0.0009 2.5394 6.0402 18.8139 19.0015 33.5393</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="108">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="108">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="108">18.1572 18.8510 33.4131 34.7594 57.7436 62.8509 77.2454 106.2583 110.2907 125.2104 146.4415 147.9753 180.3118 196.5123 223.7063 258.5669 288.5011 304.6294 325.9878 343.2640 347.4122 360.2450 372.7349 379.3534 400.4711 422.0850 445.8454 467.2120 513.9676 521.5944 532.2883 568.9344 626.4240 683.6230 720.7761 743.9208 758.5518 770.4128 821.0744 833.0019 839.9892 898.0481 932.7097 936.1385 959.1469 997.9526 999.8076 1004.8543 1012.5732 1025.7743 1028.4086 1035.3131 1051.6952 1068.1765 1119.8879 1131.7712 1136.9565 1189.8018 1199.2721 1221.3377 1231.7517 1259.7455 1269.3798 1274.3035 1282.1422 1289.1687 1306.1752 1327.6020 1352.4062 1367.4569 1379.6532 1387.1027 1395.3961 1402.8599 1409.1633 1443.2907 1446.5000 1461.0032 1471.1497 1472.3744 1474.7224 1476.6343 1479.7197 1489.0567 1508.7483 1602.2702 1628.2251 2191.5578 2196.0012 2904.8330 2938.3656 2968.9163 2972.4085 2981.0192 3002.6009 3009.9383 3022.7814 3039.8126 3039.9204 3046.5787 3048.7568 3069.5540 3074.9318 3082.0108 3086.1539 3103.9778 3115.9589 3586.2968</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="108">5.4204 5.9294 6.2435 5.4065 2.7206 2.7984 3.6207 1.0795 5.0534 3.2976 2.1051 2.0265 3.9516 2.7822 3.3084 3.2505 2.5596 2.7105 3.4276 2.8994 1.4053 2.9026 3.6411 3.5767 4.3729 2.9726 3.6388 4.3009 5.0032 5.8079 2.9061 4.8753 4.1889 4.0979 4.0900 4.2045 1.2240 1.2422 3.5807 3.8480 1.4715 1.4610 4.7434 4.3263 1.8403 1.7146 3.5259 1.8304 1.6801 2.5841 1.4822 2.6772 1.6177 4.1370 1.8866 1.8173 1.7432 1.3990 1.3401 1.7497 1.6238 1.3557 1.3332 1.3529 1.5349 1.8004 1.7170 1.3327 1.2210 1.4332 1.9564 1.8886 1.2858 3.1895 1.3046 1.0825 1.0867 1.0465 1.0816 1.1638 1.0539 1.1410 1.1379 1.0916 2.6911 6.5228 6.8441 12.4148 12.4228 1.0702 1.0660 1.0378 1.0381 1.0596 1.0591 1.0593 1.0939 1.0971 1.1020 1.0969 1.0937 1.1003 1.1030 1.0983 1.0982 1.0909 1.0911 1.0661</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="108">0.0011 0.0012 0.0041 0.0038 0.0053 0.0065 0.0127 0.0072 0.0362 0.0305 0.0266 0.0261 0.0757 0.0633 0.0975 0.1280 0.1255 0.1482 0.2146 0.2013 0.0999 0.2219 0.2980 0.3033 0.4132 0.3120 0.4262 0.5531 0.7787 0.9310 0.4851 0.9298 0.9685 1.1283 1.2519 1.3709 0.4150 0.4344 1.4223 1.5732 0.6117 0.6942 2.4313 2.2338 0.9975 1.0061 2.0766 1.0889 1.0150 1.6020 0.9236 1.6907 1.0542 2.7811 1.3941 1.3715 1.3276 1.1668 1.1356 1.5378 1.4515 1.2676 1.2657 1.2943 1.4866 1.7629 1.7259 1.3839 1.3158 1.5790 2.1940 2.1409 1.4751 3.6983 1.5263 1.3286 1.3397 1.3162 1.3792 1.4866 1.3504 1.4659 1.4679 1.4261 3.6092 9.8663 10.6904 35.1315 35.2968 5.3206 5.4227 5.3897 5.4037 5.5476 5.6260 5.6543 5.8890 5.9730 6.0003 5.9984 5.9893 6.1083 6.1447 6.1465 6.1629 6.1928 6.2416 8.0787</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="108">0.6205 0.3569 2.0660 2.2770 6.8302 2.5564 2.5402 0.0151 8.7901 0.5835 4.1583 1.1285 1.8192 0.9689 1.5238 4.5752 0.2473 0.1861 6.9572 26.8223 75.7579 17.5357 0.3294 10.3445 4.9954 11.0950 6.7657 3.6379 10.2131 10.5590 7.1959 0.9225 1.4407 13.5886 1.6971 0.8803 8.1748 11.7437 0.5949 3.2078 22.6878 13.3950 2.1806 8.1713 4.6770 29.8206 1.9261 10.3534 16.6220 19.2463 23.5580 18.8204 0.0292 88.1068 24.4289 73.7461 82.7301 24.4415 7.2081 6.6537 16.7673 13.2488 4.9103 8.3284 22.9388 15.2899 1.2622 37.8289 12.0534 21.2943 3.5535 11.3185 9.4013 29.0979 21.6970 1.7830 11.6295 0.1399 4.4372 43.6005 27.1046 13.2340 3.1198 29.8696 29.4217 8.6824 21.9642 18.0314 19.3213 72.6978 55.2492 49.9764 23.9468 27.2182 8.8734 9.2863 23.5640 32.0695 8.7691 7.5639 8.8143 18.8958 15.6741 28.1344 9.3240 25.4997 11.0287 33.7859</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="38">8 7 7 7 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>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="12312">0.05 -0.18 0.20 0.04 0.00 0.02 -0.15 -0.02 -0.24 0.01 0.08 -0.02 0.02 0.01 0.04 0.02 -0.01 0.05 0.06 -0.01 -0.02 0.03 0.03 0.00 0.00 0.08 -0.03 0.04 -0.10 0.12 0.00 0.08 -0.03 0.02 -0.02 0.05 -0.10 -0.02 -0.10 0.02 0.02 0.02 0.04 -0.11 0.13 -0.02 0.17 -0.11 0.02 -0.03 0.05 -0.13 -0.02 -0.17 0.01 0.05 0.00 0.01 0.01 0.05 0.02 0.02 0.04 0.10 0.02 0.10 0.17 -0.04 -0.10 0.01 0.06 0.00 0.06 0.03 -0.02 -0.02 0.16 -0.09 -0.11 -0.02 -0.18 -0.19 -0.04 -0.01 0.04 0.00 0.02 0.00 0.02 0.05 0.05 -0.18 0.19 0.02 0.24 -0.05 -0.06 0.11 -0.18 -0.04 0.25 -0.18 0.04 -0.12 0.13 -0.02 -0.05 -0.06 0.04 0.09 0.09 0.06 -0.24 0.24 -0.12 -0.08 0.02 -0.03 -0.06 -0.10 0.19 -0.11 0.01 -0.13 0.09 0.22 -0.03 -0.08 -0.11 -0.02 -0.03 -0.06 0.00 -0.06 -0.08 -0.03 -0.01 -0.02 0.05 0.03 -0.08 -0.06 -0.02 0.00 0.06 0.08 -0.04 0.02 0.09 0.03 0.11 -0.08 -0.03 -0.12 -0.02 0.05 -0.04 0.03 0.05 0.13 0.14 -0.06 0.03 0.15 0.07 0.15 -0.10 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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H19N3O/c1-12-9-14(15(19)10-13(12)2)11-18(7-3-5-16)8-4-6-17/h9-10,19H,3-4,7-8,11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,13,14,18,19,7,8,9,15,5,11,12,6,10,3,4,2,1/E:(3,4)(5,6)(7,8)(16,17)/CRV:5.2,6.2,9.3,10.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:38ONN1N1CC3CCC3C3C3C3CCC3CCC2C2HHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s2;s2;s6;s1s6;s9;s11;s7;s8;s10s12;s11;s12;s3s13;s4s14;s5;s5;s7;s7;s8;s8;s9;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
